Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1800. 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 03-Nov-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 3\endo rerun\ex3endotsirc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.6935 -0.91331 0. C -1.60579 -1.14461 0.77253 C -0.66736 -0.07811 1.11195 C -0.94014 1.25572 0.58374 C -2.11309 1.43114 -0.26712 C -2.95612 0.40676 -0.5357 H 0.73215 -1.37042 2.10204 H -3.39773 -1.7084 -0.24544 H -1.39305 -2.13662 1.16987 C 0.50074 -0.36383 1.77725 C -0.0479 2.27884 0.75639 H -2.28685 2.42936 -0.66996 H -3.83908 0.53716 -1.15757 H 0.70916 2.29869 1.53273 O 1.58906 1.38958 -0.21779 S 1.8875 -0.02228 -0.05825 H -0.11882 3.20669 0.20184 H 1.06753 0.386 2.31668 O 1.6391 -1.12468 -0.92783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693498 -0.913313 0.000000 2 6 0 -1.605794 -1.144606 0.772530 3 6 0 -0.667362 -0.078106 1.111946 4 6 0 -0.940136 1.255720 0.583736 5 6 0 -2.113092 1.431141 -0.267116 6 6 0 -2.956118 0.406757 -0.535699 7 1 0 0.732149 -1.370418 2.102040 8 1 0 -3.397728 -1.708403 -0.245440 9 1 0 -1.393053 -2.136619 1.169870 10 6 0 0.500744 -0.363831 1.777245 11 6 0 -0.047903 2.278843 0.756390 12 1 0 -2.286850 2.429355 -0.669962 13 1 0 -3.839078 0.537156 -1.157571 14 1 0 0.709165 2.298687 1.532729 15 8 0 1.589059 1.389583 -0.217785 16 16 0 1.887499 -0.022276 -0.058247 17 1 0 -0.118815 3.206691 0.201841 18 1 0 1.067528 0.386001 2.316677 19 8 0 1.639096 -1.124677 -0.927826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354031 0.000000 3 C 2.457483 1.460575 0.000000 4 C 2.849514 2.498061 1.460309 0.000000 5 C 2.429956 2.823595 2.503952 1.459639 0.000000 6 C 1.448630 2.437533 2.861508 2.457246 1.353585 7 H 4.045068 2.698993 2.146855 3.463868 4.642955 8 H 1.090114 2.136623 3.457638 3.938695 3.392270 9 H 2.134533 1.089600 2.183451 3.472269 3.913093 10 C 3.696446 2.461009 1.374312 2.474580 3.772728 11 C 4.214399 3.761288 2.462795 1.368455 2.455844 12 H 3.433313 3.913798 3.476392 2.182388 1.090371 13 H 2.180868 3.397230 3.948295 3.457217 2.138024 14 H 4.923852 4.218199 2.778674 2.169922 3.457920 15 O 4.867346 4.196418 3.002288 2.656536 3.702713 16 S 4.667213 3.762035 2.810655 3.168744 4.261546 17 H 4.862527 4.633636 3.452403 2.150976 2.711022 18 H 4.604403 3.445838 2.162548 2.791095 4.229024 19 O 4.435866 3.663457 3.252035 3.821459 4.587773 6 7 8 9 10 6 C 0.000000 7 H 4.870250 0.000000 8 H 2.180177 4.762434 0.000000 9 H 3.438153 2.443868 2.491023 0.000000 10 C 4.230060 1.082708 4.593170 2.664235 0.000000 11 C 3.692142 3.966908 5.303124 4.634296 2.885634 12 H 2.134678 5.588974 4.305265 5.003196 4.643424 13 H 1.087818 5.929588 2.463597 4.306866 5.315917 14 H 4.614336 3.713082 6.007098 4.921679 2.681833 15 O 4.661078 3.705872 5.870803 4.822103 2.870372 16 S 4.885965 2.796276 5.550828 4.091545 2.325678 17 H 4.053873 5.028402 5.925325 5.577788 3.951503 18 H 4.932160 1.800987 5.557831 3.705838 1.083734 19 O 4.859531 3.172228 5.116247 3.823386 3.031854 11 12 13 14 15 11 C 0.000000 12 H 2.658950 0.000000 13 H 4.590177 2.495514 0.000000 14 H 1.084550 3.720891 5.570208 0.000000 15 O 2.102248 4.038349 5.574451 2.159857 0.000000 16 S 3.115215 4.879537 5.857914 3.050663 1.451849 17 H 1.083261 2.462655 4.776481 1.811432 2.528794 18 H 2.694723 4.934284 6.013986 2.097943 2.775368 19 O 4.155298 5.301951 5.729299 4.317236 2.613076 16 17 18 19 16 S 0.000000 17 H 3.810403 0.000000 18 H 2.545448 3.719709 0.000000 19 O 1.425889 4.809069 3.624312 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6575715 0.8108734 0.6889894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0721635915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825651746E-02 A.U. after 23 cycles NFock= 22 Conv=0.31D-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=4.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-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=2.52D-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 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74642 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56413 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49621 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43963 -0.43348 -0.42443 Alpha occ. eigenvalues -- -0.39985 -0.37825 -0.34186 -0.31061 Alpha virt. eigenvalues -- -0.03545 -0.00814 0.02267 0.03184 0.04514 Alpha virt. eigenvalues -- 0.09322 0.10419 0.14093 0.14312 0.15867 Alpha virt. eigenvalues -- 0.16929 0.18168 0.18731 0.19370 0.20682 Alpha virt. eigenvalues -- 0.20815 0.21282 0.21435 0.21469 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22677 0.23313 0.28455 0.29399 Alpha virt. eigenvalues -- 0.30003 0.30518 0.33596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058259 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243054 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808384 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142084 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209112 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826397 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857459 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838214 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529712 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101250 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856490 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846395 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848905 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645435 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.808461 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852584 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826682 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621929 Mulliken charges: 1 1 C -0.058259 2 C -0.243054 3 C 0.191616 4 C -0.142084 5 C -0.079197 6 C -0.209112 7 H 0.173603 8 H 0.142541 9 H 0.161786 10 C -0.529712 11 C -0.101250 12 H 0.143510 13 H 0.153605 14 H 0.151095 15 O -0.645435 16 S 1.191539 17 H 0.147416 18 H 0.173318 19 O -0.621929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081268 3 C 0.191616 4 C -0.142084 5 C 0.064313 6 C -0.055507 10 C -0.182790 11 C 0.197262 15 O -0.645435 16 S 1.191539 19 O -0.621929 APT charges: 1 1 C -0.058259 2 C -0.243054 3 C 0.191616 4 C -0.142084 5 C -0.079197 6 C -0.209112 7 H 0.173603 8 H 0.142541 9 H 0.161786 10 C -0.529712 11 C -0.101250 12 H 0.143510 13 H 0.153605 14 H 0.151095 15 O -0.645435 16 S 1.191539 17 H 0.147416 18 H 0.173318 19 O -0.621929 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084282 2 C -0.081268 3 C 0.191616 4 C -0.142084 5 C 0.064313 6 C -0.055507 10 C -0.182790 11 C 0.197262 15 O -0.645435 16 S 1.191539 19 O -0.621929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4326 Y= 1.3993 Z= 2.4967 Tot= 2.8946 N-N= 3.410721635915D+02 E-N=-6.107242365848D+02 KE=-3.438876776397D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.506 5.258 124.264 19.006 1.583 50.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006187 0.000008417 -0.000009706 2 6 0.000011700 0.000002993 0.000006307 3 6 -0.000027994 0.000006886 -0.000034000 4 6 -0.000052311 -0.000045337 0.000016389 5 6 0.000013722 0.000005909 0.000013252 6 6 -0.000005030 -0.000014826 0.000001510 7 1 0.000000337 -0.000000031 -0.000006941 8 1 -0.000000043 0.000000617 0.000000388 9 1 -0.000002171 0.000001057 0.000003890 10 6 0.000034459 0.000012352 -0.000003914 11 6 0.000077530 0.000018811 -0.000020075 12 1 -0.000000111 0.000000165 0.000000576 13 1 0.000000947 -0.000000390 -0.000000250 14 1 -0.000006312 0.000000001 0.000010892 15 8 -0.000017779 0.000056690 0.000015388 16 16 0.000001734 -0.000056613 0.000012189 17 1 -0.000015303 0.000005596 -0.000010752 18 1 -0.000006746 -0.000001845 0.000004961 19 8 -0.000000445 -0.000000455 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077530 RMS 0.000020525 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 0.2659 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 -2.557745 -1.160021 -0.210964 2 6 0 -1.468875 -1.391537 0.562171 3 6 0 -0.531048 -0.325902 0.897365 4 6 0 -0.802214 1.003793 0.370143 5 6 0 -1.974175 1.182884 -0.477597 6 6 0 -2.819673 0.158591 -0.745877 7 1 0 0.876498 -1.619573 1.877755 8 1 0 -3.261697 -1.955738 -0.455392 9 1 0 -1.256827 -2.383573 0.959610 10 6 0 0.648515 -0.612195 1.552224 11 6 0 0.105282 2.021948 0.533421 12 1 0 -2.147978 2.181179 -0.880055 13 1 0 -3.702929 0.291092 -1.366766 14 1 0 0.842824 2.050818 1.329141 15 8 0 1.709440 1.146785 -0.421309 16 16 0 2.019110 -0.269546 -0.262664 17 1 0 0.040621 2.945093 -0.030452 18 1 0 1.202107 0.135840 2.108477 19 8 0 1.773504 -1.370031 -1.138109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355350 0.000000 3 C 2.455941 1.458580 0.000000 4 C 2.846342 2.493777 1.455879 0.000000 5 C 2.429166 2.822072 2.499914 1.457474 0.000000 6 C 1.446884 2.436912 2.858807 2.455607 1.354997 7 H 4.045734 2.698803 2.148473 3.460205 4.639805 8 H 1.090165 2.137280 3.455830 3.935656 3.392514 9 H 2.135348 1.089522 2.182806 3.468198 3.911492 10 C 3.699871 2.463924 1.379193 2.472519 3.771072 11 C 4.215536 3.759080 2.459628 1.373626 2.459741 12 H 3.432085 3.912225 3.472627 2.181814 1.090309 13 H 2.180150 3.397504 3.945605 3.455277 2.138808 14 H 4.923949 4.216872 2.778984 2.173036 3.457325 15 O 4.855354 4.184734 2.987891 2.637280 3.684222 16 S 4.662963 3.755697 2.802169 3.159384 4.254654 17 H 4.861692 4.629918 3.447761 2.153947 2.713802 18 H 4.603862 3.443558 2.164214 2.791496 4.227629 19 O 4.434346 3.661208 3.247202 3.813685 4.582439 6 7 8 9 10 6 C 0.000000 7 H 4.868982 0.000000 8 H 2.179485 4.762482 0.000000 9 H 3.437116 2.444946 2.490939 0.000000 10 C 4.231277 1.082939 4.596236 2.668202 0.000000 11 C 3.696494 3.957611 5.304364 4.630939 2.876068 12 H 2.135426 5.585579 4.305206 5.001548 4.641045 13 H 1.087750 5.928634 2.464455 4.306887 5.317094 14 H 4.615204 3.711318 6.007007 4.920255 2.679395 15 O 4.647013 3.692184 5.859949 4.813430 2.848579 16 S 4.881661 2.776603 5.546829 4.085931 2.299947 17 H 4.056810 5.017581 5.924864 5.572995 3.940646 18 H 4.931791 1.800202 5.556407 3.703200 1.084176 19 O 4.856728 3.156315 5.114920 3.822381 3.012940 11 12 13 14 15 11 C 0.000000 12 H 2.664667 0.000000 13 H 4.594457 2.495433 0.000000 14 H 1.085344 3.720543 5.570315 0.000000 15 O 2.061733 4.019962 5.560560 2.152295 0.000000 16 S 3.089892 4.873587 5.854493 3.049849 1.458443 17 H 1.083665 2.468877 4.779500 1.814318 2.484278 18 H 2.690954 4.933336 6.013384 2.098473 2.771140 19 O 4.133098 5.296764 5.727385 4.319224 2.617684 16 17 18 19 16 S 0.000000 17 H 3.781831 0.000000 18 H 2.540500 3.716984 0.000000 19 O 1.427514 4.780176 3.624150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6663885 0.8142360 0.6910906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4378430521 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.257692 -0.468815 -0.399359 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.558555662820E-02 A.U. after 15 cycles NFock= 14 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=1.41D-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=9.84D-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=4.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.84D-05 Max=8.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.37D-06 Max=9.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.28D-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=3.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.97D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154222 0.000245158 -0.000071973 2 6 0.000213706 0.000176607 0.000196897 3 6 -0.000381305 0.000155159 -0.000599718 4 6 -0.000213017 -0.000821153 -0.000270965 5 6 0.000422273 0.000049593 0.000214090 6 6 -0.000031780 -0.000206459 0.000128306 7 1 0.000041244 -0.000008451 -0.000080234 8 1 0.000001636 0.000006138 0.000007999 9 1 -0.000000117 0.000009359 0.000008880 10 6 0.001640476 0.000027077 -0.001428561 11 6 0.002496360 -0.000856172 -0.001309371 12 1 0.000022843 -0.000003594 0.000007941 13 1 0.000004218 0.000014065 0.000013563 14 1 -0.000194401 0.000064111 0.000017822 15 8 -0.002439588 0.001339208 0.001160461 16 16 -0.001203571 -0.000286305 0.001962349 17 1 0.000142241 -0.000114547 -0.000130797 18 1 -0.000104381 -0.000091293 0.000048483 19 8 -0.000262615 0.000301499 0.000124828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496360 RMS 0.000725451 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 = 0.000003116 at pt 43 Maximum DWI gradient std dev = 0.071222998 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.26577 # 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 -2.558399 -1.158670 -0.211050 2 6 0 -1.468125 -1.390248 0.563214 3 6 0 -0.531928 -0.325296 0.893785 4 6 0 -0.801503 0.999384 0.368064 5 6 0 -1.971750 1.182700 -0.476254 6 6 0 -2.819642 0.157934 -0.744909 7 1 0 0.882713 -1.619916 1.867024 8 1 0 -3.261525 -1.955444 -0.454644 9 1 0 -1.256655 -2.382398 0.960411 10 6 0 0.660244 -0.611906 1.538789 11 6 0 0.123316 2.012823 0.521603 12 1 0 -2.145832 2.180899 -0.878615 13 1 0 -3.702735 0.292719 -1.365414 14 1 0 0.837688 2.052952 1.338491 15 8 0 1.693879 1.153468 -0.413364 16 16 0 2.015052 -0.269429 -0.256285 17 1 0 0.061116 2.932393 -0.049176 18 1 0 1.198183 0.133689 2.113838 19 8 0 1.771779 -1.368169 -1.137410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357133 0.000000 3 C 2.453927 1.455975 0.000000 4 C 2.842403 2.488536 1.450459 0.000000 5 C 2.428272 2.820318 2.494824 1.454632 0.000000 6 C 1.444542 2.436114 2.855252 2.453494 1.356924 7 H 4.046281 2.697982 2.150452 3.456038 4.636115 8 H 1.090217 2.138168 3.453453 3.931865 3.392924 9 H 2.136438 1.089424 2.182048 3.463306 3.909640 10 C 3.704126 2.467289 1.385441 2.470537 3.769402 11 C 4.217433 3.757034 2.456555 1.380551 2.464573 12 H 3.430536 3.910403 3.468012 2.181148 1.090230 13 H 2.179126 3.397862 3.942073 3.452748 2.139856 14 H 4.924328 4.215858 2.780230 2.176852 3.455949 15 O 4.844459 4.174022 2.974827 2.619409 3.666284 16 S 4.659319 3.749711 2.795155 3.151616 4.248724 17 H 4.860541 4.625887 3.442879 2.157481 2.715947 18 H 4.602956 3.440351 2.166213 2.792114 4.225811 19 O 4.433111 3.659178 3.243517 3.807039 4.577998 6 7 8 9 10 6 C 0.000000 7 H 4.867276 0.000000 8 H 2.178504 4.762082 0.000000 9 H 3.435743 2.445450 2.490817 0.000000 10 C 4.232911 1.083197 4.599906 2.672764 0.000000 11 C 3.702116 3.947611 5.306349 4.627617 2.865686 12 H 2.136419 5.581829 4.305097 4.999633 4.638713 13 H 1.087680 5.927323 2.465442 4.306857 5.318677 14 H 4.616028 3.710975 6.007172 4.919507 2.678260 15 O 4.633884 3.681007 5.850048 4.805753 2.827693 16 S 4.878080 2.759429 5.542947 4.080326 2.274882 17 H 4.059610 5.007031 5.924129 5.568015 3.929712 18 H 4.931119 1.798768 5.554329 3.699637 1.084422 19 O 4.854297 3.143317 5.113238 3.821116 2.994910 11 12 13 14 15 11 C 0.000000 12 H 2.671683 0.000000 13 H 4.599810 2.495225 0.000000 14 H 1.085930 3.719317 5.570006 0.000000 15 O 2.019733 4.001931 5.547137 2.147353 0.000000 16 S 3.064710 4.868712 5.851433 3.053351 1.467128 17 H 1.084097 2.474537 4.781939 1.817168 2.441950 18 H 2.687322 4.932371 6.012444 2.101117 2.769912 19 O 4.111066 5.292498 5.725455 4.325122 2.624684 16 17 18 19 16 S 0.000000 17 H 3.756651 0.000000 18 H 2.539146 3.715413 0.000000 19 O 1.429263 4.754520 3.627011 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6746227 0.8173283 0.6929649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7691397177 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000213 -0.000115 -0.000108 Rot= 1.000000 0.000021 -0.000001 0.000033 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.621894112430E-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=9.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.48D-04 Max=5.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.10D-05 Max=9.61D-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=9.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.27D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.39D-08 Max=3.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.79D-09 Max=5.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295050 0.000489113 -0.000115334 2 6 0.000362364 0.000413974 0.000402230 3 6 -0.000616408 0.000244616 -0.001211378 4 6 -0.000150347 -0.001590318 -0.000680850 5 6 0.000835500 0.000044291 0.000479717 6 6 -0.000046953 -0.000364597 0.000294201 7 1 0.000122726 -0.000007976 -0.000216219 8 1 0.000007341 0.000008478 0.000014480 9 1 0.000005854 0.000024181 0.000013945 10 6 0.003683706 0.000095809 -0.003659321 11 6 0.005718190 -0.002448672 -0.003296030 12 1 0.000051309 -0.000007541 0.000028591 13 1 0.000005817 0.000036420 0.000029527 14 1 -0.000309973 0.000102845 0.000106802 15 8 -0.006038194 0.003039560 0.003000087 16 16 -0.002951820 -0.000340988 0.004797687 17 1 0.000440291 -0.000275634 -0.000379155 18 1 -0.000173644 -0.000136849 0.000110277 19 8 -0.000650708 0.000673288 0.000280742 ------------------------------------------------------------------- Cartesian Forces: Max 0.006038194 RMS 0.001734930 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 = 0.000004475 at pt 68 Maximum DWI gradient std dev = 0.038797558 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 0.53149 # 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 -2.559199 -1.157212 -0.211296 2 6 0 -1.467278 -1.388871 0.564380 3 6 0 -0.533380 -0.324582 0.890068 4 6 0 -0.801308 0.994664 0.365913 5 6 0 -1.969335 1.182619 -0.474709 6 6 0 -2.819716 0.156994 -0.743942 7 1 0 0.887711 -1.620017 1.857951 8 1 0 -3.261178 -1.955292 -0.454141 9 1 0 -1.256346 -2.381277 0.960936 10 6 0 0.672052 -0.611488 1.525839 11 6 0 0.141951 2.003767 0.509885 12 1 0 -2.143811 2.180558 -0.877298 13 1 0 -3.702446 0.294222 -1.364327 14 1 0 0.830926 2.056344 1.348405 15 8 0 1.678395 1.161133 -0.405497 16 16 0 2.011323 -0.269679 -0.250153 17 1 0 0.079792 2.920828 -0.065886 18 1 0 1.193186 0.131208 2.120222 19 8 0 1.770092 -1.366686 -1.136818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359275 0.000000 3 C 2.451574 1.452910 0.000000 4 C 2.837944 2.482770 1.444623 0.000000 5 C 2.427372 2.818568 2.489225 1.451296 0.000000 6 C 1.441776 2.435260 2.851182 2.451009 1.359243 7 H 4.046871 2.696800 2.152777 3.451887 4.632363 8 H 1.090266 2.139227 3.450651 3.927556 3.393489 9 H 2.137730 1.089321 2.181214 3.458047 3.907785 10 C 3.708967 2.470923 1.392690 2.468996 3.768015 11 C 4.219965 3.755340 2.453940 1.388796 2.470069 12 H 3.428822 3.908574 3.463062 2.180420 1.090138 13 H 2.177879 3.398336 3.938044 3.449776 2.141108 14 H 4.924689 4.214967 2.782124 2.180973 3.453781 15 O 4.834216 4.163945 2.962734 2.602251 3.648451 16 S 4.656060 3.743891 2.789020 3.144676 4.243257 17 H 4.859613 4.622139 3.438389 2.161688 2.717983 18 H 4.601782 3.436474 2.168422 2.793056 4.223822 19 O 4.432069 3.657203 3.240406 3.800825 4.573911 6 7 8 9 10 6 C 0.000000 7 H 4.865453 0.000000 8 H 2.177298 4.761456 0.000000 9 H 3.434174 2.445636 2.490634 0.000000 10 C 4.234963 1.083484 4.603958 2.677683 0.000000 11 C 3.708656 3.937671 5.308934 4.624640 2.855298 12 H 2.137626 5.578179 4.304977 4.997703 4.636774 13 H 1.087622 5.925954 2.466469 4.306802 5.320677 14 H 4.616562 3.711939 6.007305 4.919280 2.678442 15 O 4.621239 3.671944 5.840707 4.798803 2.808019 16 S 4.874917 2.744088 5.539149 4.074708 2.250473 17 H 4.062720 4.997315 5.923629 5.563447 3.919390 18 H 4.930262 1.796911 5.551773 3.695502 1.084652 19 O 4.852040 3.132317 5.111378 3.819593 2.977542 11 12 13 14 15 11 C 0.000000 12 H 2.679597 0.000000 13 H 4.605931 2.494956 0.000000 14 H 1.086539 3.717290 5.569152 0.000000 15 O 1.977022 3.983853 5.533926 2.143777 0.000000 16 S 3.039862 4.864371 5.848634 3.059266 1.477225 17 H 1.084609 2.480081 4.784385 1.819823 2.401540 18 H 2.684168 4.931583 6.011312 2.105488 2.770457 19 O 4.089306 5.288566 5.723552 4.333070 2.633079 16 17 18 19 16 S 0.000000 17 H 3.734180 0.000000 18 H 2.539437 3.714928 0.000000 19 O 1.431010 4.731468 3.631090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6823342 0.8202523 0.6946900 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0760280450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000156 -0.000094 -0.000060 Rot= 1.000000 0.000016 0.000009 0.000027 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749205448898E-02 A.U. after 16 cycles NFock= 15 Conv=0.57D-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=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=6.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.43D-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=6.03D-07 Max=7.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.60D-07 Max=1.63D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.57D-09 Max=7.86D-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 -0.000532782 0.000847556 -0.000229331 2 6 0.000581071 0.000766889 0.000712727 3 6 -0.001093014 0.000375789 -0.002089127 4 6 -0.000255494 -0.002698538 -0.001206875 5 6 0.001373447 0.000059473 0.000930360 6 6 -0.000099525 -0.000672604 0.000514464 7 1 0.000198226 -0.000001375 -0.000366963 8 1 0.000019988 0.000007697 0.000017083 9 1 0.000014193 0.000045545 0.000019543 10 6 0.006422066 0.000272071 -0.006557436 11 6 0.010305767 -0.004613389 -0.006026940 12 1 0.000086748 -0.000015584 0.000054741 13 1 0.000014149 0.000062468 0.000040264 14 1 -0.000490808 0.000191345 0.000281090 15 8 -0.010869950 0.005863731 0.005492445 16 16 -0.004977867 -0.000796892 0.008415129 17 1 0.000764411 -0.000471348 -0.000666862 18 1 -0.000295640 -0.000190250 0.000245538 19 8 -0.001164985 0.000967417 0.000420151 ------------------------------------------------------------------- Cartesian Forces: Max 0.010869950 RMS 0.003111941 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 = 0.000004747 at pt 68 Maximum DWI gradient std dev = 0.017208235 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 0.79726 # 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 -2.560144 -1.155669 -0.211698 2 6 0 -1.466343 -1.387436 0.565660 3 6 0 -0.535329 -0.323876 0.886247 4 6 0 -0.801619 0.989766 0.363713 5 6 0 -1.966952 1.182658 -0.472945 6 6 0 -2.819884 0.155785 -0.742984 7 1 0 0.891844 -1.619940 1.850051 8 1 0 -3.260693 -1.955267 -0.453847 9 1 0 -1.255997 -2.380218 0.961297 10 6 0 0.683847 -0.610947 1.513390 11 6 0 0.161109 1.994811 0.498232 12 1 0 -2.141946 2.180184 -0.876058 13 1 0 -3.702041 0.295605 -1.363535 14 1 0 0.822756 2.060838 1.358423 15 8 0 1.663036 1.169683 -0.397678 16 16 0 2.007919 -0.270278 -0.244262 17 1 0 0.096664 2.910339 -0.080867 18 1 0 1.187328 0.128485 2.127246 19 8 0 1.768440 -1.365524 -1.136315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361764 0.000000 3 C 2.448927 1.449388 0.000000 4 C 2.833090 2.476636 1.438613 0.000000 5 C 2.426500 2.816859 2.483263 1.447482 0.000000 6 C 1.438624 2.434369 2.846693 2.448202 1.361941 7 H 4.047540 2.695323 2.155347 3.447837 4.628561 8 H 1.090304 2.140448 3.447449 3.922839 3.394216 9 H 2.139215 1.089216 2.180261 3.452587 3.905969 10 C 3.714314 2.474762 1.400753 2.467924 3.766867 11 C 4.223120 3.754030 2.451915 1.398233 2.476171 12 H 3.426978 3.906776 3.457926 2.179588 1.090037 13 H 2.176431 3.398935 3.933617 3.446402 2.142556 14 H 4.924958 4.214147 2.784637 2.185232 3.450736 15 O 4.824635 4.154503 2.951608 2.585848 3.630791 16 S 4.653190 3.738250 2.783708 3.138606 4.238268 17 H 4.858823 4.618642 3.434365 2.166371 2.719764 18 H 4.600355 3.431988 2.170773 2.794238 4.221583 19 O 4.431207 3.655273 3.237767 3.795085 4.570169 6 7 8 9 10 6 C 0.000000 7 H 4.863533 0.000000 8 H 2.175880 4.760668 0.000000 9 H 3.432438 2.445634 2.490387 0.000000 10 C 4.237361 1.083821 4.608320 2.682931 0.000000 11 C 3.716040 3.927825 5.312090 4.622066 2.844957 12 H 2.139042 5.574629 4.304859 4.995803 4.635189 13 H 1.087582 5.924544 2.467538 4.306740 5.323020 14 H 4.616704 3.714107 6.007327 4.919542 2.679878 15 O 4.609099 3.664563 5.831945 4.792637 2.789559 16 S 4.872159 2.730084 5.535466 4.069197 2.226783 17 H 4.065983 4.988404 5.923266 5.559297 3.909718 18 H 4.929170 1.794753 5.548780 3.690917 1.084930 19 O 4.849928 3.122744 5.109377 3.817957 2.960856 11 12 13 14 15 11 C 0.000000 12 H 2.688326 0.000000 13 H 4.612743 2.494628 0.000000 14 H 1.087228 3.714378 5.567664 0.000000 15 O 1.933720 3.965835 5.520955 2.141055 0.000000 16 S 3.015399 4.860587 5.846078 3.067134 1.488613 17 H 1.085218 2.485322 4.786672 1.822201 2.363001 18 H 2.681415 4.930859 6.009943 2.111395 2.772298 19 O 4.067813 5.284968 5.721637 4.342578 2.642720 16 17 18 19 16 S 0.000000 17 H 3.714285 0.000000 18 H 2.540951 3.715376 0.000000 19 O 1.432715 4.710818 3.636012 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6895287 0.8230089 0.6962616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3604324180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000106 -0.000074 -0.000028 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.959412590214E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-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=7.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.78D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=8.96D-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=1.71D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.28D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=9.96D-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 -0.000883791 0.001321179 -0.000416050 2 6 0.000872257 0.001209785 0.001138621 3 6 -0.001817312 0.000464774 -0.003186981 4 6 -0.000530999 -0.004054672 -0.001904125 5 6 0.002013236 0.000128972 0.001562376 6 6 -0.000193631 -0.001146879 0.000790584 7 1 0.000264715 0.000008166 -0.000516832 8 1 0.000039977 0.000002555 0.000014347 9 1 0.000024661 0.000068721 0.000020658 10 6 0.009749735 0.000515448 -0.009944625 11 6 0.016155707 -0.007280451 -0.009411896 12 1 0.000126571 -0.000026952 0.000082397 13 1 0.000029249 0.000091380 0.000043520 14 1 -0.000754483 0.000342791 0.000499833 15 8 -0.016800310 0.009895543 0.008532398 16 16 -0.007126147 -0.001764788 0.012678133 17 1 0.001096035 -0.000679882 -0.000955164 18 1 -0.000468391 -0.000263108 0.000432891 19 8 -0.001797077 0.001167419 0.000539915 ------------------------------------------------------------------- Cartesian Forces: Max 0.016800310 RMS 0.004816645 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 = 0.000003839 at pt 69 Maximum DWI gradient std dev = 0.009239152 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 1.06305 # 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 -2.561220 -1.154066 -0.212211 2 6 0 -1.465341 -1.385978 0.567038 3 6 0 -0.537591 -0.323319 0.882392 4 6 0 -0.802284 0.984868 0.361406 5 6 0 -1.964604 1.182816 -0.471009 6 6 0 -2.820125 0.154368 -0.742023 7 1 0 0.895402 -1.619782 1.842943 8 1 0 -3.260100 -1.955342 -0.453714 9 1 0 -1.255652 -2.379248 0.961526 10 6 0 0.695523 -0.610339 1.501401 11 6 0 0.180664 1.985902 0.486620 12 1 0 -2.140205 2.179797 -0.874910 13 1 0 -3.701536 0.296898 -1.362995 14 1 0 0.813438 2.066202 1.368072 15 8 0 1.647766 1.179002 -0.389910 16 16 0 2.004792 -0.271170 -0.238555 17 1 0 0.111966 2.900800 -0.094326 18 1 0 1.180943 0.125534 2.134455 19 8 0 1.766801 -1.364601 -1.135878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364537 0.000000 3 C 2.446093 1.445480 0.000000 4 C 2.828061 2.470392 1.432774 0.000000 5 C 2.425684 2.815228 2.477196 1.443289 0.000000 6 C 1.435176 2.433464 2.841984 2.445193 1.364944 7 H 4.048307 2.693642 2.157996 3.444023 4.624777 8 H 1.090322 2.141791 3.443942 3.917922 3.395092 9 H 2.140850 1.089117 2.179156 3.447167 3.904238 10 C 3.720010 2.478706 1.409299 2.467326 3.765910 11 C 4.226782 3.753049 2.450515 1.408522 2.482775 12 H 3.425064 3.905049 3.452835 2.178615 1.089928 13 H 2.174838 3.399656 3.928991 3.442748 2.144160 14 H 4.925011 4.213317 2.787647 2.189342 3.446753 15 O 4.815636 4.145638 2.941344 2.570002 3.613282 16 S 4.650662 3.732774 2.779020 3.133251 4.233700 17 H 4.858164 4.615384 3.430866 2.171253 2.721305 18 H 4.598696 3.426994 2.173130 2.795595 4.219094 19 O 4.430491 3.653371 3.235414 3.789731 4.566702 6 7 8 9 10 6 C 0.000000 7 H 4.861564 0.000000 8 H 2.174299 4.759773 0.000000 9 H 3.430578 2.445550 2.490063 0.000000 10 C 4.239989 1.084241 4.612858 2.688417 0.000000 11 C 3.724086 3.918089 5.315683 4.619856 2.834665 12 H 2.140634 5.571215 4.304759 4.993979 4.633903 13 H 1.087568 5.923136 2.468652 4.306682 5.325595 14 H 4.616318 3.717352 6.007115 4.920207 2.682453 15 O 4.597381 3.658535 5.823688 4.787208 2.772285 16 S 4.869742 2.717009 5.531890 4.063825 2.203785 17 H 4.069344 4.980206 5.923015 5.555548 3.900639 18 H 4.927830 1.792385 5.545407 3.686013 1.085312 19 O 4.847915 3.114134 5.107255 3.816259 2.944790 11 12 13 14 15 11 C 0.000000 12 H 2.697738 0.000000 13 H 4.620095 2.494251 0.000000 14 H 1.088030 3.710509 5.565442 0.000000 15 O 1.889916 3.947853 5.508179 2.138628 0.000000 16 S 2.991270 4.857281 5.843735 3.076343 1.501125 17 H 1.085936 2.490267 4.788801 1.824068 2.326079 18 H 2.678972 4.930142 6.008338 2.118630 2.774912 19 O 4.046505 5.281624 5.719691 4.353054 2.653404 16 17 18 19 16 S 0.000000 17 H 3.696618 0.000000 18 H 2.543085 3.716487 0.000000 19 O 1.434370 4.692223 3.641265 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6962565 0.8256263 0.6976974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6272230527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126631941980E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=7.08D-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=9.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.49D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.54D-07 Max=7.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.95D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.00D-08 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 -0.001324161 0.001854945 -0.000642463 2 6 0.001203559 0.001676334 0.001644304 3 6 -0.002638942 0.000382095 -0.004368720 4 6 -0.000889569 -0.005417264 -0.002778855 5 6 0.002687716 0.000268500 0.002310286 6 6 -0.000320256 -0.001727641 0.001107334 7 1 0.000330399 0.000015479 -0.000668321 8 1 0.000064670 -0.000006614 0.000007297 9 1 0.000032654 0.000088626 0.000017889 10 6 0.013279704 0.000768940 -0.013475047 11 6 0.022713599 -0.010245117 -0.013157596 12 1 0.000166499 -0.000038818 0.000107815 13 1 0.000050093 0.000121640 0.000039507 14 1 -0.001073439 0.000538017 0.000706606 15 8 -0.023309581 0.014787300 0.011837393 16 16 -0.009208502 -0.003151263 0.017246179 17 1 0.001401986 -0.000875078 -0.001213675 18 1 -0.000659837 -0.000351228 0.000624238 19 8 -0.002506590 0.001311146 0.000655829 ------------------------------------------------------------------- Cartesian Forces: Max 0.023309581 RMS 0.006697107 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 = 0.000001525 at pt 71 Maximum DWI gradient std dev = 0.005914251 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32886 # 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 -2.562399 -1.152438 -0.212783 2 6 0 -1.464309 -1.384534 0.568487 3 6 0 -0.539949 -0.323037 0.878574 4 6 0 -0.803103 0.980158 0.358937 5 6 0 -1.962307 1.183083 -0.468952 6 6 0 -2.820418 0.152824 -0.741049 7 1 0 0.898702 -1.619629 1.836218 8 1 0 -3.259428 -1.955494 -0.453694 9 1 0 -1.255355 -2.378383 0.961664 10 6 0 0.706983 -0.609710 1.489769 11 6 0 0.200481 1.976936 0.475002 12 1 0 -2.138559 2.179418 -0.873846 13 1 0 -3.700950 0.298141 -1.362648 14 1 0 0.803282 2.072167 1.376921 15 8 0 1.632535 1.188947 -0.382180 16 16 0 2.001872 -0.272284 -0.232956 17 1 0 0.126002 2.892017 -0.106530 18 1 0 1.174383 0.122387 2.141407 19 8 0 1.765153 -1.363822 -1.135475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367498 0.000000 3 C 2.443209 1.441309 0.000000 4 C 2.823111 2.464320 1.427442 0.000000 5 C 2.424952 2.813706 2.471300 1.438865 0.000000 6 C 1.431554 2.432568 2.837280 2.442133 1.368146 7 H 4.049184 2.691883 2.160544 3.440551 4.621079 8 H 1.090315 2.143199 3.440264 3.913049 3.396089 9 H 2.142575 1.089029 2.177879 3.442035 3.902624 10 C 3.725868 2.482664 1.417949 2.467148 3.765076 11 C 4.230784 3.752299 2.449691 1.419232 2.489760 12 H 3.423144 3.903421 3.448016 2.177481 1.089811 13 H 2.173170 3.400477 3.924393 3.438971 2.145855 14 H 4.924738 4.212400 2.790989 2.193000 3.441831 15 O 4.807104 4.137271 2.931771 2.554443 3.595894 16 S 4.648402 3.727442 2.774694 3.128391 4.229480 17 H 4.857613 4.612335 3.427899 2.176029 2.722653 18 H 4.596839 3.421635 2.175336 2.797038 4.216382 19 O 4.429870 3.651485 3.233129 3.784633 4.563435 6 7 8 9 10 6 C 0.000000 7 H 4.859604 0.000000 8 H 2.172626 4.758839 0.000000 9 H 3.428652 2.445509 2.489655 0.000000 10 C 4.242707 1.084767 4.617423 2.694043 0.000000 11 C 3.732559 3.908415 5.319535 4.617911 2.824364 12 H 2.142347 5.567959 4.304692 4.992263 4.632820 13 H 1.087584 5.921772 2.469819 4.306639 5.328259 14 H 4.615287 3.721480 6.006564 4.921160 2.685976 15 O 4.585971 3.653477 5.815834 4.782432 2.756085 16 S 4.867582 2.704404 5.528399 4.058607 2.181370 17 H 4.072737 4.972553 5.922839 5.552144 3.892017 18 H 4.926247 1.789905 5.541734 3.680933 1.085845 19 O 4.845952 3.105983 5.105029 3.814550 2.929218 11 12 13 14 15 11 C 0.000000 12 H 2.707674 0.000000 13 H 4.627793 2.493831 0.000000 14 H 1.088989 3.705656 5.562419 0.000000 15 O 1.845661 3.929875 5.495535 2.135925 0.000000 16 S 2.967357 4.854354 5.841555 3.086223 1.514554 17 H 1.086784 2.494957 4.790781 1.825237 2.290431 18 H 2.676704 4.929373 6.006510 2.126922 2.777759 19 O 4.025233 5.278444 5.717692 4.363869 2.664896 16 17 18 19 16 S 0.000000 17 H 3.680717 0.000000 18 H 2.545212 3.717953 0.000000 19 O 1.435977 4.675223 3.646338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7026161 0.8281441 0.6990251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8831033669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000040 -0.000047 -0.000011 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167287800483E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.25D-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=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.97D-05 Max=9.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.60D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.25D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.05D-07 Max=1.89D-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 -0.001787841 0.002350392 -0.000843288 2 6 0.001502163 0.002074810 0.002153775 3 6 -0.003290417 0.000031115 -0.005439355 4 6 -0.001132760 -0.006468166 -0.003780108 5 6 0.003287703 0.000463601 0.003055919 6 6 -0.000454872 -0.002285121 0.001435314 7 1 0.000405870 0.000016032 -0.000826197 8 1 0.000089272 -0.000018239 -0.000001481 9 1 0.000033129 0.000100620 0.000013743 10 6 0.016475440 0.000974717 -0.016755006 11 6 0.029069276 -0.013231520 -0.016824685 12 1 0.000201361 -0.000047457 0.000128613 13 1 0.000073821 0.000151470 0.000031063 14 1 -0.001393469 0.000736619 0.000834812 15 8 -0.029606853 0.019849850 0.014999255 16 16 -0.011063862 -0.004683533 0.021688625 17 1 0.001650585 -0.001036145 -0.001416831 18 1 -0.000825021 -0.000444674 0.000760267 19 8 -0.003233524 0.001465628 0.000785566 ------------------------------------------------------------------- Cartesian Forces: Max 0.029606853 RMS 0.008519858 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 = 0.000003350 at pt 27 Maximum DWI gradient std dev = 0.004610601 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.59468 # 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 -2.563652 -1.150824 -0.213359 2 6 0 -1.463291 -1.383140 0.569983 3 6 0 -0.542199 -0.323112 0.874840 4 6 0 -0.803871 0.975778 0.356264 5 6 0 -1.960083 1.183441 -0.466824 6 6 0 -2.820742 0.151237 -0.740048 7 1 0 0.902024 -1.619541 1.829512 8 1 0 -3.258711 -1.955701 -0.453741 9 1 0 -1.255148 -2.377630 0.961751 10 6 0 0.718163 -0.609093 1.478366 11 6 0 0.220430 1.967807 0.463329 12 1 0 -2.136986 2.179070 -0.872844 13 1 0 -3.700299 0.299372 -1.362435 14 1 0 0.792610 2.078460 1.384619 15 8 0 1.617300 1.199376 -0.374475 16 16 0 1.999083 -0.273550 -0.227381 17 1 0 0.139045 2.883796 -0.117744 18 1 0 1.167951 0.119070 2.147737 19 8 0 1.763470 -1.363093 -1.135076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370544 0.000000 3 C 2.440401 1.437013 0.000000 4 C 2.818463 2.458658 1.422852 0.000000 5 C 2.424321 2.812313 2.465798 1.434373 0.000000 6 C 1.427886 2.431700 2.832778 2.439167 1.371434 7 H 4.050176 2.690170 2.162847 3.437472 4.617523 8 H 1.090283 2.144614 3.436555 3.908441 3.397178 9 H 2.144323 1.088953 2.176441 3.437384 3.901152 10 C 3.731718 2.486574 1.426374 2.467289 3.764299 11 C 4.234959 3.751684 2.449337 1.429957 2.497008 12 H 3.421279 3.901916 3.443640 2.176193 1.089690 13 H 2.171499 3.401366 3.920010 3.435222 2.147568 14 H 4.924054 4.211341 2.794484 2.195945 3.436018 15 O 4.798933 4.129337 2.922704 2.538906 3.578610 16 S 4.646327 3.722232 2.770463 3.123781 4.225535 17 H 4.857146 4.609467 3.425431 2.180438 2.723858 18 H 4.594809 3.416047 2.177247 2.798464 4.213479 19 O 4.429289 3.649604 3.230702 3.779636 4.560290 6 7 8 9 10 6 C 0.000000 7 H 4.857703 0.000000 8 H 2.170939 4.757936 0.000000 9 H 3.426715 2.445629 2.489158 0.000000 10 C 4.245387 1.085409 4.621895 2.699736 0.000000 11 C 3.741226 3.898729 5.323471 4.616122 2.813974 12 H 2.144122 5.564868 4.304676 4.990681 4.631837 13 H 1.087626 5.920484 2.471048 4.306616 5.330879 14 H 4.613536 3.726273 6.005599 4.922284 2.690218 15 O 4.574763 3.649037 5.808294 4.778225 2.740808 16 S 4.865592 2.691847 5.524967 4.053543 2.159379 17 H 4.076086 4.965278 5.922699 5.549026 3.883712 18 H 4.924430 1.787387 5.537842 3.675798 1.086549 19 O 4.843990 3.097844 5.102715 3.812876 2.913977 11 12 13 14 15 11 C 0.000000 12 H 2.717977 0.000000 13 H 4.635645 2.493373 0.000000 14 H 1.090142 3.699837 5.558570 0.000000 15 O 1.801013 3.911884 5.482968 2.132443 0.000000 16 S 2.943530 4.851704 5.839481 3.096139 1.528695 17 H 1.087799 2.499427 4.792605 1.825598 2.255752 18 H 2.674482 4.928500 6.004471 2.135987 2.780382 19 O 4.003844 5.275343 5.715615 4.374440 2.676963 16 17 18 19 16 S 0.000000 17 H 3.666142 0.000000 18 H 2.546786 3.719511 0.000000 19 O 1.437542 4.659376 3.650796 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7087255 0.8306039 0.7002742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1349612004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000025 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000022 0.000010 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.216904894370E-01 A.U. after 17 cycles NFock= 16 Conv=0.47D-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=5.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-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=6.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.72D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=5.15D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002199078 0.002716131 -0.000954410 2 6 0.001694347 0.002326727 0.002586658 3 6 -0.003546119 -0.000580614 -0.006253355 4 6 -0.001073688 -0.007001844 -0.004815285 5 6 0.003717390 0.000679740 0.003680394 6 6 -0.000570224 -0.002686083 0.001744421 7 1 0.000496860 0.000007305 -0.000990215 8 1 0.000108642 -0.000029939 -0.000008814 9 1 0.000022879 0.000102382 0.000011593 10 6 0.018900251 0.001088056 -0.019479358 11 6 0.034305546 -0.015937820 -0.019973880 12 1 0.000226937 -0.000049920 0.000144637 13 1 0.000096720 0.000179232 0.000022547 14 1 -0.001656435 0.000896422 0.000842222 15 8 -0.034892681 0.024328023 0.017611038 16 16 -0.012602424 -0.006055853 0.025635644 17 1 0.001817326 -0.001149880 -0.001549727 18 1 -0.000926530 -0.000531456 0.000801661 19 8 -0.003919720 0.001699391 0.000944229 ------------------------------------------------------------------- Cartesian Forces: Max 0.034892681 RMS 0.010057153 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 = 0.000005477 at pt 28 Maximum DWI gradient std dev = 0.003853866 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 1.86050 # 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 -2.564955 -1.149251 -0.213896 2 6 0 -1.462324 -1.381824 0.571503 3 6 0 -0.544185 -0.323576 0.871199 4 6 0 -0.804417 0.971794 0.353356 5 6 0 -1.957946 1.183876 -0.464660 6 6 0 -2.821081 0.149682 -0.739009 7 1 0 0.905586 -1.619560 1.822543 8 1 0 -3.257978 -1.955946 -0.453818 9 1 0 -1.255070 -2.376996 0.961830 10 6 0 0.729050 -0.608519 1.467054 11 6 0 0.240382 1.958443 0.451570 12 1 0 -2.135473 2.178772 -0.871871 13 1 0 -3.699597 0.300623 -1.362297 14 1 0 0.781712 2.084848 1.390922 15 8 0 1.602053 1.210164 -0.366798 16 16 0 1.996353 -0.274911 -0.221745 17 1 0 0.151274 2.875995 -0.128190 18 1 0 1.161877 0.115601 2.153188 19 8 0 1.761725 -1.362331 -1.134652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373585 0.000000 3 C 2.437761 1.432720 0.000000 4 C 2.814267 2.453558 1.419107 0.000000 5 C 2.423803 2.811066 2.460823 1.429951 0.000000 6 C 1.424279 2.430880 2.828604 2.436404 1.374710 7 H 4.051287 2.688608 2.164825 3.434783 4.614148 8 H 1.090230 2.145991 3.432926 3.904249 3.398335 9 H 2.146039 1.088887 2.174880 3.433325 3.899835 10 C 3.737439 2.490408 1.434351 2.467637 3.763529 11 C 4.239164 3.751129 2.449335 1.440391 2.504411 12 H 3.419520 3.900551 3.439801 2.174784 1.089566 13 H 2.169879 3.402294 3.915962 3.431619 2.149241 14 H 4.922907 4.210102 2.797967 2.198008 3.429382 15 O 4.791051 4.121797 2.913989 2.523200 3.561441 16 S 4.644358 3.717115 2.766086 3.119187 4.221795 17 H 4.856732 4.606765 3.423404 2.184310 2.724938 18 H 4.592626 3.410343 2.178766 2.799781 4.210420 19 O 4.428696 3.647716 3.227952 3.774572 4.557193 6 7 8 9 10 6 C 0.000000 7 H 4.855905 0.000000 8 H 2.169305 4.757126 0.000000 9 H 3.424813 2.446011 2.488571 0.000000 10 C 4.247943 1.086159 4.626198 2.705457 0.000000 11 C 3.749887 3.888980 5.327353 4.614409 2.803444 12 H 2.145907 5.561945 4.304727 4.989247 4.630880 13 H 1.087686 5.919293 2.472340 4.306614 5.333356 14 H 4.611030 3.731525 6.004181 4.923480 2.694957 15 O 4.563691 3.644945 5.801011 4.774528 2.726308 16 S 4.863694 2.678986 5.521570 4.048624 2.137614 17 H 4.079311 4.958261 5.922558 5.546157 3.875624 18 H 4.922390 1.784880 5.533798 3.670696 1.087414 19 O 4.841986 3.089360 5.100327 3.811276 2.898883 11 12 13 14 15 11 C 0.000000 12 H 2.728502 0.000000 13 H 4.643481 2.492879 0.000000 14 H 1.091513 3.693105 5.553900 0.000000 15 O 1.756074 3.893892 5.470446 2.127818 0.000000 16 S 2.919702 4.849248 5.837461 3.105562 1.543361 17 H 1.089019 2.503676 4.794244 1.825121 2.221864 18 H 2.672213 4.927491 6.002233 2.145579 2.782472 19 O 3.982226 5.272249 5.713430 4.384289 2.689392 16 17 18 19 16 S 0.000000 17 H 3.652571 0.000000 18 H 2.547382 3.720991 0.000000 19 O 1.439073 4.644343 3.654311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146993 0.8330422 0.7014700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3887088902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000019 -0.000039 -0.000043 Rot= 1.000000 0.000007 0.000020 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.273424314091E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=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=5.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-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=6.54D-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=5.04D-08 Max=4.86D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.22D-09 Max=7.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002505517 0.002906246 -0.000940402 2 6 0.001741806 0.002394802 0.002891370 3 6 -0.003328839 -0.001349079 -0.006772775 4 6 -0.000639008 -0.007013475 -0.005787536 5 6 0.003935031 0.000881668 0.004109121 6 6 -0.000648511 -0.002852803 0.002015322 7 1 0.000600779 -0.000011489 -0.001153027 8 1 0.000119009 -0.000039177 -0.000012099 9 1 0.000001418 0.000094258 0.000014297 10 6 0.020364210 0.001083225 -0.021493454 11 6 0.037771259 -0.018070870 -0.022273275 12 1 0.000241116 -0.000045189 0.000157441 13 1 0.000115401 0.000203764 0.000018051 14 1 -0.001822141 0.000990414 0.000727208 15 8 -0.038562823 0.027644967 0.019362144 16 16 -0.013795409 -0.007060624 0.028865678 17 1 0.001887190 -0.001208745 -0.001609511 18 1 -0.000948440 -0.000602401 0.000742553 19 8 -0.004526531 0.002054510 0.001138895 ------------------------------------------------------------------- Cartesian Forces: Max 0.038562823 RMS 0.011152276 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 = 0.000006622 at pt 28 Maximum DWI gradient std dev = 0.003236902 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.12633 # 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 -2.566293 -1.147737 -0.214355 2 6 0 -1.461436 -1.380611 0.573037 3 6 0 -0.545802 -0.324425 0.867619 4 6 0 -0.804612 0.968205 0.350181 5 6 0 -1.955900 1.184375 -0.462483 6 6 0 -2.821426 0.148213 -0.737916 7 1 0 0.909556 -1.619726 1.815088 8 1 0 -3.257264 -1.956213 -0.453893 9 1 0 -1.255157 -2.376480 0.961940 10 6 0 0.739678 -0.608016 1.455690 11 6 0 0.260201 1.948829 0.439713 12 1 0 -2.134010 2.178542 -0.870890 13 1 0 -3.698855 0.301926 -1.362181 14 1 0 0.770819 2.091150 1.395692 15 8 0 1.586821 1.221202 -0.359177 16 16 0 1.993618 -0.276329 -0.215956 17 1 0 0.162768 2.868534 -0.138037 18 1 0 1.156318 0.111976 2.157603 19 8 0 1.759886 -1.361460 -1.134175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376563 0.000000 3 C 2.435343 1.428528 0.000000 4 C 2.810593 2.449086 1.416198 0.000000 5 C 2.423406 2.809973 2.456425 1.425699 0.000000 6 C 1.420809 2.430118 2.824817 2.433902 1.377908 7 H 4.052523 2.687279 2.166465 3.432450 4.610982 8 H 1.090162 2.147301 3.429454 3.900546 3.399546 9 H 2.147687 1.088831 2.173249 3.429892 3.898681 10 C 3.742966 2.494170 1.441773 2.468087 3.762738 11 C 4.243300 3.750598 2.449577 1.450333 2.511862 12 H 3.417900 3.899340 3.436519 2.173300 1.089444 13 H 2.168346 3.403240 3.912297 3.428229 2.150829 14 H 4.921276 4.208664 2.801313 2.199109 3.421995 15 O 4.783430 4.114647 2.905524 2.507218 3.544418 16 S 4.642428 3.712054 2.761359 3.114396 4.218189 17 H 4.856340 4.604227 3.421755 2.187563 2.725878 18 H 4.590304 3.404600 2.179843 2.800919 4.207230 19 O 4.428044 3.645799 3.224720 3.769257 4.554065 6 7 8 9 10 6 C 0.000000 7 H 4.854242 0.000000 8 H 2.167772 4.756458 0.000000 9 H 3.422979 2.446737 2.487899 0.000000 10 C 4.250323 1.087006 4.630301 2.711202 0.000000 11 C 3.758384 3.879163 5.331083 4.612736 2.792770 12 H 2.147663 5.559192 4.304856 4.987973 4.629899 13 H 1.087758 5.918213 2.473698 4.306630 5.335632 14 H 4.607766 3.737077 6.002296 4.924676 2.700013 15 O 4.552734 3.641015 5.793970 4.771321 2.712459 16 S 4.861823 2.665529 5.518186 4.043836 2.115841 17 H 4.082330 4.951452 5.922379 5.543522 3.867712 18 H 4.920141 1.782414 5.529649 3.665683 1.088420 19 O 4.839892 3.080246 5.097873 3.809783 2.883730 11 12 13 14 15 11 C 0.000000 12 H 2.739105 0.000000 13 H 4.651155 2.492347 0.000000 14 H 1.093107 3.685521 5.548439 0.000000 15 O 1.711019 3.875943 5.457972 2.121847 0.000000 16 S 2.895853 4.846921 5.835448 3.114098 1.558395 17 H 1.090480 2.507659 4.795638 1.823836 2.188728 18 H 2.669869 4.926330 5.999805 2.155516 2.783863 19 O 3.960327 5.269095 5.711103 4.393062 2.701983 16 17 18 19 16 S 0.000000 17 H 3.639814 0.000000 18 H 2.546691 3.722327 0.000000 19 O 1.440578 4.629895 3.656652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7206409 0.8354896 0.7026322 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6490024367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000019 -0.000040 -0.000069 Rot= 1.000000 0.000007 0.000017 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.334165814933E-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=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=8.75D-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=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.59D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.70D-08 Max=4.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.49D-09 Max=6.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002686826 0.002921991 -0.000797163 2 6 0.001646849 0.002282711 0.003051330 3 6 -0.002694913 -0.002139508 -0.007044071 4 6 0.000121637 -0.006640819 -0.006623334 5 6 0.003951287 0.001044070 0.004318840 6 6 -0.000684520 -0.002772584 0.002241174 7 1 0.000708550 -0.000039635 -0.001303353 8 1 0.000118340 -0.000043821 -0.000009700 9 1 -0.000029523 0.000078506 0.000023571 10 6 0.020889638 0.000950525 -0.022763685 11 6 0.039115975 -0.019362469 -0.023511232 12 1 0.000243693 -0.000033907 0.000169226 13 1 0.000127545 0.000224253 0.000020531 14 1 -0.001875595 0.001011110 0.000520436 15 8 -0.040239067 0.029463271 0.020049405 16 16 -0.014633992 -0.007621542 0.031289854 17 1 0.001853757 -0.001208581 -0.001601310 18 1 -0.000894723 -0.000653389 0.000602332 19 8 -0.005038112 0.002539818 0.001367149 ------------------------------------------------------------------- Cartesian Forces: Max 0.040239067 RMS 0.011724394 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 = 0.000007114 at pt 19 Maximum DWI gradient std dev = 0.002855738 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 2.39216 # 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 -2.567663 -1.146287 -0.214701 2 6 0 -1.460646 -1.379520 0.574583 3 6 0 -0.546978 -0.325646 0.864030 4 6 0 -0.804357 0.964953 0.346694 5 6 0 -1.953934 1.184931 -0.460301 6 6 0 -2.821771 0.146874 -0.736742 7 1 0 0.914075 -1.620084 1.806947 8 1 0 -3.256600 -1.956481 -0.453931 9 1 0 -1.255446 -2.376085 0.962128 10 6 0 0.750133 -0.607619 1.444104 11 6 0 0.279733 1.939012 0.427770 12 1 0 -2.132592 2.178398 -0.869855 13 1 0 -3.698083 0.303311 -1.362030 14 1 0 0.760092 2.097245 1.398880 15 8 0 1.571674 1.232393 -0.351670 16 16 0 1.990815 -0.277782 -0.209907 17 1 0 0.173519 2.861389 -0.147429 18 1 0 1.151376 0.108161 2.160891 19 8 0 1.757911 -1.360400 -1.133616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379440 0.000000 3 C 2.433163 1.424506 0.000000 4 C 2.807445 2.445240 1.414046 0.000000 5 C 2.423131 2.809044 2.452595 1.421674 0.000000 6 C 1.417520 2.429426 2.821423 2.431675 1.380987 7 H 4.053893 2.686241 2.167795 3.430417 4.608036 8 H 1.090082 2.148530 3.426179 3.897342 3.400802 9 H 2.149243 1.088779 2.171601 3.427065 3.897695 10 C 3.748276 2.497887 1.448617 2.468548 3.761911 11 C 4.247294 3.750083 2.449989 1.459662 2.519240 12 H 3.416438 3.898294 3.433769 2.171785 1.089326 13 H 2.166921 3.404191 3.909015 3.425078 2.152308 14 H 4.919156 4.207022 2.804442 2.199246 3.413913 15 O 4.776085 4.107918 2.897257 2.490935 3.527600 16 S 4.640480 3.706998 2.756088 3.109209 4.214649 17 H 4.855932 4.601859 3.420432 2.190176 2.726619 18 H 4.587846 3.398856 2.180468 2.801837 4.203929 19 O 4.427284 3.643819 3.220841 3.763482 4.550808 6 7 8 9 10 6 C 0.000000 7 H 4.852735 0.000000 8 H 2.166371 4.755972 0.000000 9 H 3.421236 2.447872 2.487149 0.000000 10 C 4.252511 1.087941 4.634208 2.717005 0.000000 11 C 3.766586 3.869326 5.334596 4.611114 2.782004 12 H 2.149367 5.556610 4.305069 4.986869 4.628867 13 H 1.087834 5.917252 2.475118 4.306664 5.337679 14 H 4.603756 3.742828 5.999952 4.925832 2.705261 15 O 4.541914 3.637126 5.787193 4.768625 2.699144 16 S 4.859925 2.651197 5.514794 4.039152 2.093761 17 H 4.085051 4.944857 5.922123 5.541136 3.859985 18 H 4.917689 1.780005 5.525423 3.660779 1.089551 19 O 4.837651 3.070246 5.095351 3.808422 2.868264 11 12 13 14 15 11 C 0.000000 12 H 2.749627 0.000000 13 H 4.658532 2.491777 0.000000 14 H 1.094915 3.677141 5.542216 0.000000 15 O 1.666118 3.858112 5.445582 2.114489 0.000000 16 S 2.872039 4.844671 5.833406 3.121479 1.573659 17 H 1.092206 2.511279 4.796700 1.821828 2.156428 18 H 2.667486 4.925012 5.997192 2.165691 2.784512 19 O 3.938154 5.265802 5.708588 4.400510 2.714535 16 17 18 19 16 S 0.000000 17 H 3.627791 0.000000 18 H 2.544463 3.723548 0.000000 19 O 1.442063 4.615882 3.657641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7266482 0.8379743 0.7037747 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9194683428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000022 -0.000042 -0.000099 Rot= 1.000000 0.000006 0.000012 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396175161895E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.25D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=8.39D-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=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.43D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.25D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.73D-09 Max=6.37D-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 -0.002745297 0.002792446 -0.000539290 2 6 0.001436543 0.002018630 0.003072055 3 6 -0.001763708 -0.002840916 -0.007146098 4 6 0.001083530 -0.006063227 -0.007276581 5 6 0.003802471 0.001150855 0.004318736 6 6 -0.000681192 -0.002474908 0.002423164 7 1 0.000808271 -0.000076341 -0.001429322 8 1 0.000105881 -0.000042283 -0.000000619 9 1 -0.000066988 0.000057963 0.000040269 10 6 0.020599677 0.000691323 -0.023314282 11 6 0.038189966 -0.019575504 -0.023557744 12 1 0.000235519 -0.000017529 0.000182066 13 1 0.000131604 0.000240175 0.000031758 14 1 -0.001822216 0.000965709 0.000267451 15 8 -0.039701162 0.029624348 0.019543101 16 16 -0.015094084 -0.007758172 0.032889436 17 1 0.001717246 -0.001147294 -0.001533332 18 1 -0.000780858 -0.000684849 0.000410617 19 8 -0.005455203 0.003139577 0.001618617 ------------------------------------------------------------------- Cartesian Forces: Max 0.039701162 RMS 0.011742126 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= -0.0023278095 Current lowest Hessian eigenvalue = 0.0002849287 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007325 at pt 19 Maximum DWI gradient std dev = 0.002619772 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65798 # 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 -2.569074 -1.144893 -0.214898 2 6 0 -1.459965 -1.378565 0.576150 3 6 0 -0.547648 -0.327235 0.860318 4 6 0 -0.803571 0.961939 0.342821 5 6 0 -1.952025 1.185541 -0.458107 6 6 0 -2.822114 0.145699 -0.735452 7 1 0 0.919284 -1.620699 1.797890 8 1 0 -3.256030 -1.956722 -0.453891 9 1 0 -1.255983 -2.375812 0.962447 10 6 0 0.760554 -0.607374 1.432076 11 6 0 0.298766 1.929108 0.415778 12 1 0 -2.131210 2.178361 -0.868701 13 1 0 -3.697296 0.304820 -1.361778 14 1 0 0.749617 2.103071 1.400504 15 8 0 1.556738 1.243645 -0.344381 16 16 0 1.987882 -0.279267 -0.203452 17 1 0 0.183439 2.854581 -0.156492 18 1 0 1.147122 0.104082 2.162992 19 8 0 1.755733 -1.359059 -1.132942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382202 0.000000 3 C 2.431218 1.420693 0.000000 4 C 2.804780 2.441977 1.412540 0.000000 5 C 2.422979 2.808283 2.449288 1.417897 0.000000 6 C 1.414437 2.428812 2.818394 2.429699 1.383925 7 H 4.055410 2.685536 2.168866 3.428626 4.605315 8 H 1.089996 2.149674 3.423114 3.894597 3.402098 9 H 2.150700 1.088731 2.169986 3.424791 3.896881 10 C 3.753382 2.501610 1.454915 2.468948 3.761040 11 C 4.251088 3.749607 2.450534 1.468294 2.526387 12 H 3.415143 3.897421 3.431500 2.170276 1.089214 13 H 2.165615 3.405143 3.906083 3.422150 2.153662 14 H 4.916554 4.205187 2.807326 2.198470 3.405167 15 O 4.769088 4.101689 2.889187 2.474401 3.511086 16 S 4.638458 3.701876 2.750058 3.103420 4.211102 17 H 4.855465 4.599681 3.419407 2.192167 2.727063 18 H 4.585239 3.393112 2.180651 2.802525 4.200527 19 O 4.426356 3.641715 3.216102 3.756986 4.547292 6 7 8 9 10 6 C 0.000000 7 H 4.851396 0.000000 8 H 2.165118 4.755699 0.000000 9 H 3.419597 2.449479 2.486330 0.000000 10 C 4.254505 1.088964 4.637948 2.722930 0.000000 11 C 3.774358 3.859586 5.337844 4.609602 2.771254 12 H 2.151005 5.554195 4.305369 4.985942 4.627764 13 H 1.087909 5.916413 2.476600 4.306718 5.339489 14 H 4.599008 3.748755 5.997158 4.926938 2.710651 15 O 4.531309 3.633200 5.780750 4.766515 2.686257 16 S 4.857951 2.635661 5.511369 4.034537 2.070975 17 H 4.087370 4.938544 5.921743 5.539041 3.852499 18 H 4.915033 1.777661 5.521117 3.655967 1.090799 19 O 4.835182 3.059065 5.092748 3.807214 2.852145 11 12 13 14 15 11 C 0.000000 12 H 2.759855 0.000000 13 H 4.665462 2.491166 0.000000 14 H 1.096911 3.667987 5.535246 0.000000 15 O 1.621787 3.840516 5.433356 2.105868 0.000000 16 S 2.848417 4.842460 5.831306 3.127540 1.589027 17 H 1.094210 2.514382 4.797301 1.819220 2.125175 18 H 2.665180 4.923542 5.994388 2.176087 2.784477 19 O 3.915780 5.262271 5.705820 4.406468 2.726810 16 17 18 19 16 S 0.000000 17 H 3.616521 0.000000 18 H 2.540451 3.724774 0.000000 19 O 1.443536 4.602209 3.657099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7328225 0.8405257 0.7049072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2030261106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000026 -0.000045 -0.000131 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.456422565774E-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=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.55D-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=4.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.82D-07 Max=5.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.62D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.81D-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 -0.002693814 0.002555483 -0.000187615 2 6 0.001146939 0.001638721 0.002966771 3 6 -0.000661370 -0.003385879 -0.007152867 4 6 0.002094817 -0.005434245 -0.007717984 5 6 0.003526181 0.001191196 0.004128752 6 6 -0.000646524 -0.002007116 0.002564508 7 1 0.000887352 -0.000120829 -0.001520057 8 1 0.000081436 -0.000033355 0.000016112 9 1 -0.000107665 0.000035481 0.000064580 10 6 0.019625843 0.000312136 -0.023173052 11 6 0.034955074 -0.018513810 -0.022332614 12 1 0.000217614 0.000002372 0.000197556 13 1 0.000126375 0.000251020 0.000052793 14 1 -0.001679268 0.000869452 0.000015398 15 8 -0.036825568 0.028077767 0.017760949 16 16 -0.015116926 -0.007537181 0.033657183 17 1 0.001483008 -0.001024838 -0.001414060 18 1 -0.000626225 -0.000700029 0.000197403 19 8 -0.005787280 0.003823655 0.001876244 ------------------------------------------------------------------- Cartesian Forces: Max 0.036825568 RMS 0.011202664 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 = 0.000007447 at pt 29 Maximum DWI gradient std dev = 0.002564029 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.92379 # 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 -2.570547 -1.143538 -0.214892 2 6 0 -1.459405 -1.377767 0.577757 3 6 0 -0.547727 -0.329220 0.856305 4 6 0 -0.802165 0.959024 0.338436 5 6 0 -1.950143 1.186204 -0.455886 6 6 0 -2.822461 0.144724 -0.733984 7 1 0 0.925361 -1.621684 1.787595 8 1 0 -3.255614 -1.956895 -0.453704 9 1 0 -1.256839 -2.375664 0.962983 10 6 0 0.771142 -0.607351 1.419297 11 6 0 0.316979 1.919335 0.403815 12 1 0 -2.129860 2.178460 -0.867333 13 1 0 -3.696514 0.306511 -1.361330 14 1 0 0.739402 2.108627 1.400624 15 8 0 1.542232 1.254851 -0.337491 16 16 0 1.984749 -0.280800 -0.196376 17 1 0 0.192341 2.848188 -0.165358 18 1 0 1.143619 0.099588 2.163840 19 8 0 1.753246 -1.357305 -1.132105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384844 0.000000 3 C 2.429481 1.417109 0.000000 4 C 2.802519 2.439227 1.411559 0.000000 5 C 2.422947 2.807701 2.446451 1.414359 0.000000 6 C 1.411572 2.428285 2.815680 2.427914 1.386707 7 H 4.057087 2.685202 2.169736 3.427019 4.602821 8 H 1.089907 2.150737 3.420249 3.892233 3.403429 9 H 2.152058 1.088683 2.168445 3.423000 3.896249 10 C 3.758318 2.505408 1.460730 2.469227 3.760125 11 C 4.254620 3.749223 2.451216 1.476128 2.533063 12 H 3.414023 3.896735 3.429654 2.168796 1.089110 13 H 2.164431 3.406099 3.903450 3.419391 2.154879 14 H 4.913475 4.203190 2.809997 2.196875 3.395754 15 O 4.762589 4.096118 2.881381 2.457760 3.495055 16 S 4.636312 3.696595 2.742976 3.096785 4.207472 17 H 4.854882 4.597737 3.418686 2.193580 2.727056 18 H 4.582440 3.387325 2.180407 2.802999 4.197029 19 O 4.425174 3.639392 3.210172 3.749399 4.543324 6 7 8 9 10 6 C 0.000000 7 H 4.850230 0.000000 8 H 2.164020 4.755664 0.000000 9 H 3.418073 2.451626 2.485452 0.000000 10 C 4.256315 1.090091 4.641569 2.729077 0.000000 11 C 3.781522 3.850167 5.340778 4.608317 2.760726 12 H 2.152571 5.551946 4.305761 4.985205 4.626579 13 H 1.087983 5.915691 2.478141 4.306798 5.341065 14 H 4.593510 3.754936 5.993927 4.928020 2.716228 15 O 4.521076 3.629184 5.774785 4.765152 2.673702 16 S 4.855859 2.618476 5.507896 4.029946 2.046919 17 H 4.089142 4.932656 5.921179 5.537320 3.845373 18 H 4.912149 1.775380 5.516694 3.651182 1.092175 19 O 4.832358 3.046299 5.090031 3.806187 2.834892 11 12 13 14 15 11 C 0.000000 12 H 2.769473 0.000000 13 H 4.671730 2.490509 0.000000 14 H 1.099046 3.658028 5.527510 0.000000 15 O 1.578708 3.823354 5.421443 2.096309 0.000000 16 S 2.825293 4.840263 5.829134 3.132197 1.604357 17 H 1.096476 2.516728 4.797256 1.816184 2.095366 18 H 2.663175 4.921928 5.991371 2.186808 2.783915 19 O 3.893364 5.258351 5.702693 4.410814 2.738485 16 17 18 19 16 S 0.000000 17 H 3.606142 0.000000 18 H 2.534328 3.726244 0.000000 19 O 1.445007 4.588813 3.654783 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7392818 0.8431787 0.7060347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5020018603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000029 -0.000049 -0.000164 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.511941163978E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-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=8.73D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.48D-06 Max=7.02D-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=5.38D-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=5.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002548211 0.002247518 0.000237673 2 6 0.000814669 0.001177622 0.002746150 3 6 0.000501501 -0.003745784 -0.007117421 4 6 0.003002467 -0.004854823 -0.007920439 5 6 0.003147252 0.001155545 0.003765343 6 6 -0.000592568 -0.001421407 0.002665838 7 1 0.000932544 -0.000172768 -0.001564798 8 1 0.000044723 -0.000016066 0.000042040 9 1 -0.000148160 0.000013558 0.000096162 10 6 0.018057227 -0.000179711 -0.022331715 11 6 0.029481064 -0.016055433 -0.019814522 12 1 0.000190578 0.000024296 0.000216625 13 1 0.000110322 0.000255937 0.000084409 14 1 -0.001468877 0.000740930 -0.000194665 15 8 -0.031592848 0.024861677 0.014683011 16 16 -0.014596877 -0.007035019 0.033552162 17 1 0.001161977 -0.000844651 -0.001250990 18 1 -0.000450688 -0.000703584 -0.000010219 19 8 -0.006046095 0.004552163 0.002115355 ------------------------------------------------------------------- Cartesian Forces: Max 0.033552162 RMS 0.010133459 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 = 0.000007440 at pt 29 Maximum DWI gradient std dev = 0.002798949 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 3.18955 # 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 -2.572126 -1.142189 -0.214589 2 6 0 -1.458979 -1.377164 0.579430 3 6 0 -0.547065 -0.331687 0.851706 4 6 0 -0.800021 0.956017 0.333334 5 6 0 -1.948251 1.186916 -0.453616 6 6 0 -2.822824 0.144005 -0.732238 7 1 0 0.932542 -1.623238 1.775579 8 1 0 -3.255467 -1.956923 -0.453242 9 1 0 -1.258125 -2.375654 0.963870 10 6 0 0.782158 -0.607678 1.405337 11 6 0 0.333802 1.910090 0.392034 12 1 0 -2.128544 2.178746 -0.865591 13 1 0 -3.695788 0.308473 -1.360526 14 1 0 0.729384 2.113982 1.399322 15 8 0 1.528568 1.265849 -0.331326 16 16 0 1.981342 -0.282418 -0.188352 17 1 0 0.199862 2.842377 -0.174162 18 1 0 1.140946 0.094406 2.163321 19 8 0 1.750265 -1.354926 -1.131035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387363 0.000000 3 C 2.427915 1.413769 0.000000 4 C 2.800544 2.436909 1.410985 0.000000 5 C 2.423032 2.807326 2.444042 1.411041 0.000000 6 C 1.408937 2.427860 2.813226 2.426220 1.389307 7 H 4.058925 2.685274 2.170457 3.425551 4.600570 8 H 1.089818 2.151721 3.417561 3.890134 3.404782 9 H 2.153323 1.088631 2.167023 3.421618 3.895824 10 C 3.763121 2.509368 1.466121 2.469336 3.759176 11 C 4.257795 3.749029 2.452099 1.482988 2.538872 12 H 3.413089 3.896267 3.428186 2.167362 1.089016 13 H 2.163379 3.407069 3.901055 3.416715 2.155930 14 H 4.909921 4.201102 2.812562 2.194605 3.385640 15 O 4.756887 4.091508 2.874011 2.441331 3.479865 16 S 4.634001 3.691039 2.734408 3.088989 4.203690 17 H 4.854103 4.596105 3.418331 2.194464 2.726360 18 H 4.579359 3.381396 2.179741 2.803316 4.193456 19 O 4.423596 3.636679 3.202500 3.740159 4.538599 6 7 8 9 10 6 C 0.000000 7 H 4.849234 0.000000 8 H 2.163080 4.755882 0.000000 9 H 3.416686 2.454388 2.484536 0.000000 10 C 4.257951 1.091356 4.645126 2.735578 0.000000 11 C 3.787788 3.841496 5.343326 4.607475 2.750811 12 H 2.154061 5.549875 4.306245 4.984688 4.625306 13 H 1.088054 5.915074 2.479731 4.306920 5.342409 14 H 4.587215 3.761603 5.990268 4.929163 2.722178 15 O 4.511528 3.625069 5.769586 4.764844 2.661434 16 S 4.853624 2.599001 5.504390 4.025345 2.020812 17 H 4.090146 4.927476 5.920344 5.536126 3.838849 18 H 4.908992 1.773155 5.512060 3.646289 1.093705 19 O 4.828973 3.031347 5.087157 3.805381 2.815811 11 12 13 14 15 11 C 0.000000 12 H 2.777939 0.000000 13 H 4.676990 2.489806 0.000000 14 H 1.101220 3.647160 5.518947 0.000000 15 O 1.538104 3.807005 5.410150 2.086424 0.000000 16 S 2.803271 4.838093 5.826916 3.135416 1.619437 17 H 1.098943 2.517927 4.796272 1.812954 2.067752 18 H 2.661888 4.920198 5.988098 2.198128 2.783127 19 O 3.871232 5.253804 5.699041 4.413414 2.749026 16 17 18 19 16 S 0.000000 17 H 3.596972 0.000000 18 H 2.525594 3.728378 0.000000 19 O 1.446486 4.575664 3.650289 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7461709 0.8459741 0.7071534 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8174973504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000028 -0.000053 -0.000198 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560065261842E-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=9.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.38D-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=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.32D-07 Max=4.90D-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=7.59D-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 -0.002325789 0.001900674 0.000717443 2 6 0.000476778 0.000666464 0.002412651 3 6 0.001623033 -0.003916205 -0.007066693 4 6 0.003660212 -0.004368185 -0.007845338 5 6 0.002673875 0.001034133 0.003236257 6 6 -0.000538406 -0.000775108 0.002721325 7 1 0.000928074 -0.000232431 -0.001550288 8 1 -0.000004995 0.000010295 0.000079866 9 1 -0.000184718 -0.000005718 0.000133683 10 6 0.015919057 -0.000778643 -0.020712613 11 6 0.022080633 -0.012248938 -0.016122317 12 1 0.000154236 0.000046615 0.000238910 13 1 0.000080923 0.000253223 0.000127242 14 1 -0.001213806 0.000600026 -0.000332372 15 8 -0.024221481 0.020170926 0.010442526 16 16 -0.013368177 -0.006310752 0.032458430 17 1 0.000775541 -0.000617620 -0.001051718 18 1 -0.000275145 -0.000700362 -0.000185562 19 8 -0.006239845 0.005271608 0.002298565 ------------------------------------------------------------------- Cartesian Forces: Max 0.032458430 RMS 0.008625111 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 = 0.000007027 at pt 29 Maximum DWI gradient std dev = 0.003441152 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 3.45517 # 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 -2.573880 -1.140803 -0.213813 2 6 0 -1.458714 -1.376840 0.581184 3 6 0 -0.545396 -0.334810 0.846061 4 6 0 -0.796977 0.952661 0.327207 5 6 0 -1.946334 1.187662 -0.451299 6 6 0 -2.823242 0.143634 -0.730055 7 1 0 0.941069 -1.625748 1.761175 8 1 0 -3.255830 -1.956659 -0.452231 9 1 0 -1.260028 -2.375808 0.965343 10 6 0 0.793849 -0.608606 1.389705 11 6 0 0.348187 1.902113 0.380755 12 1 0 -2.127311 2.179303 -0.863215 13 1 0 -3.695255 0.310830 -1.359064 14 1 0 0.719488 2.119277 1.396686 15 8 0 1.516559 1.276318 -0.326486 16 16 0 1.977627 -0.284172 -0.178915 17 1 0 0.205324 2.837477 -0.183016 18 1 0 1.139214 0.088045 2.161294 19 8 0 1.746474 -1.351569 -1.129631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389722 0.000000 3 C 2.426460 1.410722 0.000000 4 C 2.798693 2.434949 1.410703 0.000000 5 C 2.423214 2.807216 2.442066 1.407948 0.000000 6 C 1.406580 2.427576 2.810984 2.424475 1.391642 7 H 4.060864 2.685758 2.171068 3.424217 4.598632 8 H 1.089734 2.152618 3.415027 3.888140 3.406103 9 H 2.154496 1.088574 2.165780 3.420577 3.895666 10 C 3.767772 2.513550 1.471085 2.469248 3.758254 11 C 4.260438 3.749212 2.453329 1.488532 2.543144 12 H 3.412368 3.896083 3.427075 2.165997 1.088935 13 H 2.162480 3.408064 3.898850 3.414011 2.156756 14 H 4.905926 4.199100 2.815255 2.191904 3.374842 15 O 4.752564 4.088442 2.867447 2.425802 3.466275 16 S 4.631550 3.685121 2.723744 3.079666 4.199757 17 H 4.853003 4.594942 3.418476 2.194872 2.724609 18 H 4.575836 3.375184 2.178659 2.803618 4.189917 19 O 4.421381 3.633285 3.192150 3.728404 4.532621 6 7 8 9 10 6 C 0.000000 7 H 4.848400 0.000000 8 H 2.162302 4.756326 0.000000 9 H 3.415494 2.457798 2.483632 0.000000 10 C 4.259413 1.092814 4.648643 2.742535 0.000000 11 C 3.792639 3.834432 5.345365 4.607462 2.742317 12 H 2.155458 5.548044 4.306814 4.984460 4.623987 13 H 1.088123 5.914535 2.481319 4.307113 5.343514 14 H 4.580080 3.769239 5.986226 4.930551 2.728906 15 O 4.503300 3.620981 5.765731 4.766161 2.649634 16 S 4.851301 2.576476 5.500999 4.020781 1.991772 17 H 4.090019 4.923574 5.919105 5.535732 3.833445 18 H 4.905512 1.771000 5.507063 3.641048 1.095422 19 O 4.824686 3.013405 5.084098 3.804871 2.794019 11 12 13 14 15 11 C 0.000000 12 H 2.784311 0.000000 13 H 4.680660 2.489077 0.000000 14 H 1.103240 3.635246 5.509500 0.000000 15 O 1.502299 3.792261 5.400128 2.077312 0.000000 16 S 2.783550 4.836061 5.824806 3.137196 1.633858 17 H 1.101433 2.517349 4.793907 1.809871 2.043805 18 H 2.662121 4.918455 5.984534 2.210589 2.782703 19 O 3.850054 5.248261 5.694613 4.414040 2.757479 16 17 18 19 16 S 0.000000 17 H 3.589675 0.000000 18 H 2.513575 3.731933 0.000000 19 O 1.447974 4.562820 3.642998 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7536354 0.8489406 0.7082367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1461811692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.000016 -0.000058 -0.000231 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.598971669186E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=9.79D-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=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.18D-06 Max=8.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.90D-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 -0.002052974 0.001545939 0.001224624 2 6 0.000177574 0.000140000 0.001960379 3 6 0.002576174 -0.003901677 -0.006992552 4 6 0.003934999 -0.003955584 -0.007439812 5 6 0.002106608 0.000820893 0.002549544 6 6 -0.000517532 -0.000146013 0.002715592 7 1 0.000853356 -0.000299905 -0.001457935 8 1 -0.000068448 0.000045285 0.000133592 9 1 -0.000212141 -0.000020564 0.000172824 10 6 0.013183896 -0.001475091 -0.018150427 11 6 0.013670575 -0.007546056 -0.011720991 12 1 0.000108158 0.000066449 0.000261159 13 1 0.000034497 0.000239808 0.000181083 14 1 -0.000937096 0.000467653 -0.000384303 15 8 -0.015529510 0.014566447 0.005553602 16 16 -0.011205935 -0.005381790 0.030155121 17 1 0.000369048 -0.000371638 -0.000829825 18 1 -0.000126658 -0.000694760 -0.000296861 19 8 -0.006364591 0.005900602 0.002365184 ------------------------------------------------------------------- Cartesian Forces: Max 0.030155121 RMS 0.006895383 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 = 0.000005826 at pt 33 Maximum DWI gradient std dev = 0.004459224 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 = 0.26526 NET REACTION COORDINATE UP TO THIS POINT = 3.72043 # 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 -2.575900 -1.139344 -0.212263 2 6 0 -1.458640 -1.376957 0.582948 3 6 0 -0.542357 -0.338812 0.838748 4 6 0 -0.792911 0.948685 0.319761 5 6 0 -1.944454 1.188374 -0.449045 6 6 0 -2.823813 0.143749 -0.727229 7 1 0 0.950791 -1.629878 1.743940 8 1 0 -3.257186 -1.955832 -0.450097 9 1 0 -1.262780 -2.376172 0.967731 10 6 0 0.806059 -0.610601 1.372381 11 6 0 0.358496 1.896589 0.370529 12 1 0 -2.126322 2.180243 -0.859858 13 1 0 -3.695263 0.313677 -1.356403 14 1 0 0.709829 2.124709 1.392817 15 8 0 1.507600 1.285653 -0.323894 16 16 0 1.973809 -0.286068 -0.167673 17 1 0 0.207688 2.834029 -0.191917 18 1 0 1.138426 0.079765 2.157875 19 8 0 1.741415 -1.346725 -1.127807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391794 0.000000 3 C 2.425031 1.408103 0.000000 4 C 2.796777 2.433325 1.410593 0.000000 5 C 2.423440 2.807481 2.440612 1.405192 0.000000 6 C 1.404628 2.427511 2.808949 2.422534 1.393521 7 H 4.062623 2.686490 2.171570 3.423123 4.597192 8 H 1.089664 2.153380 3.412649 3.886071 3.407243 9 H 2.155554 1.088508 2.164828 3.419841 3.895886 10 C 3.772044 2.517810 1.475418 2.469026 3.757556 11 C 4.262302 3.750095 2.455155 1.492260 2.544966 12 H 3.411914 3.896301 3.426346 2.164768 1.088874 13 H 2.161782 3.409077 3.896825 3.411217 2.157249 14 H 4.901667 4.197595 2.818492 2.189226 3.363688 15 O 4.750584 4.087840 2.862332 2.412507 3.455691 16 S 4.629246 3.679018 2.710490 3.068705 4.195943 17 H 4.851440 4.594504 3.419321 2.194889 2.721399 18 H 4.571652 3.368559 2.177231 2.804238 4.186789 19 O 4.418194 3.628766 3.177867 3.713107 4.524718 6 7 8 9 10 6 C 0.000000 7 H 4.847687 0.000000 8 H 2.161679 4.756797 0.000000 9 H 3.414633 2.461575 2.482856 0.000000 10 C 4.260678 1.094500 4.651992 2.749741 0.000000 11 C 3.795341 3.830541 5.346750 4.608869 2.736791 12 H 2.156708 5.546658 4.307421 4.984646 4.622830 13 H 1.088191 5.913996 2.482736 4.307419 5.344385 14 H 4.572245 3.778660 5.982002 4.932526 2.737079 15 O 4.497529 3.617499 5.764229 4.769933 2.639183 16 S 4.849229 2.550815 5.498289 4.016614 1.959777 17 H 4.088296 4.922013 5.917329 5.536538 3.830215 18 H 4.901761 1.769019 5.501507 3.635088 1.097304 19 O 4.819054 2.992022 5.080975 3.804764 2.769062 11 12 13 14 15 11 C 0.000000 12 H 2.787227 0.000000 13 H 4.681973 2.488413 0.000000 14 H 1.104783 3.622345 5.499352 0.000000 15 O 1.475095 3.780600 5.392642 2.070640 0.000000 16 S 2.768193 4.834551 5.823328 3.137614 1.646835 17 H 1.103576 2.514197 4.789700 1.807391 2.025995 18 H 2.665286 4.917042 5.980754 2.225040 2.783816 19 O 3.831000 5.241248 5.689170 4.412320 2.762311 16 17 18 19 16 S 0.000000 17 H 3.585356 0.000000 18 H 2.497974 3.738150 0.000000 19 O 1.449433 4.550484 3.632379 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7616521 0.8520095 0.7092012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4714916859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000021 -0.000065 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628564311775E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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=5.17D-03 Max=6.81D-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=1.76D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.14D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.04D-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 -0.001787824 0.001218230 0.001699692 2 6 -0.000026690 -0.000343343 0.001390993 3 6 0.003159116 -0.003705338 -0.006825439 4 6 0.003755362 -0.003536812 -0.006683854 5 6 0.001477968 0.000531485 0.001757120 6 6 -0.000582620 0.000344297 0.002629339 7 1 0.000689311 -0.000370511 -0.001269769 8 1 -0.000142973 0.000084171 0.000205457 9 1 -0.000222376 -0.000029737 0.000201490 10 6 0.009888925 -0.002222046 -0.014504001 11 6 0.006219964 -0.003126222 -0.007675666 12 1 0.000054706 0.000077850 0.000273286 13 1 -0.000030895 0.000212418 0.000241781 14 1 -0.000668620 0.000364143 -0.000366060 15 8 -0.007423219 0.009249428 0.001202169 16 16 -0.007957675 -0.004214569 0.026419553 17 1 0.000030059 -0.000163009 -0.000618845 18 1 -0.000044125 -0.000688063 -0.000304690 19 8 -0.006388394 0.006317629 0.002227447 ------------------------------------------------------------------- Cartesian Forces: Max 0.026419553 RMS 0.005291063 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 = 0.000003849 at pt 33 Maximum DWI gradient std dev = 0.004966129 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 = 0.26461 NET REACTION COORDINATE UP TO THIS POINT = 3.98504 # 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 -2.578301 -1.137818 -0.209604 2 6 0 -1.458748 -1.377724 0.584442 3 6 0 -0.537853 -0.343766 0.829364 4 6 0 -0.787982 0.944023 0.311044 5 6 0 -1.942810 1.188901 -0.447144 6 6 0 -2.824764 0.144414 -0.723623 7 1 0 0.960320 -1.636419 1.724775 8 1 0 -3.260269 -1.954121 -0.445929 9 1 0 -1.266429 -2.376795 0.971170 10 6 0 0.817564 -0.614279 1.354950 11 6 0 0.363746 1.894352 0.361641 12 1 0 -2.125891 2.181568 -0.855379 13 1 0 -3.696480 0.316922 -1.351838 14 1 0 0.700882 2.130443 1.387791 15 8 0 1.502897 1.293271 -0.324141 16 16 0 1.970649 -0.287920 -0.154945 17 1 0 0.206412 2.832331 -0.200861 18 1 0 1.137918 0.068855 2.154226 19 8 0 1.734698 -1.339966 -1.125657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393364 0.000000 3 C 2.423510 1.406095 0.000000 4 C 2.794706 2.432115 1.410539 0.000000 5 C 2.423613 2.808211 2.439763 1.403011 0.000000 6 C 1.403239 2.427743 2.807143 2.420411 1.394718 7 H 4.063529 2.686852 2.171920 3.422555 4.596502 8 H 1.089624 2.153921 3.410449 3.883871 3.407975 9 H 2.156454 1.088434 2.164287 3.419431 3.896574 10 C 3.775423 2.521532 1.478707 2.468973 3.757481 11 C 4.263335 3.752014 2.457808 1.494043 2.544012 12 H 3.411748 3.897014 3.426008 2.163806 1.088835 13 H 2.161318 3.410051 3.895007 3.408488 2.157355 14 H 4.897575 4.197213 2.822767 2.187165 3.352997 15 O 4.751788 4.090364 2.859217 2.402823 3.449480 16 S 4.627987 3.673571 2.695285 3.056939 4.193035 17 H 4.849412 4.595000 3.420948 2.194670 2.716740 18 H 4.566622 3.361471 2.175712 2.805767 4.184795 19 O 4.413839 3.622700 3.158957 3.693864 4.514378 6 7 8 9 10 6 C 0.000000 7 H 4.846946 0.000000 8 H 2.161164 4.756707 0.000000 9 H 3.414268 2.464648 2.482381 0.000000 10 C 4.261764 1.096321 4.654789 2.756225 0.000000 11 C 3.795614 3.831498 5.347561 4.612125 2.736027 12 H 2.157725 5.546072 4.307944 4.985340 4.622363 13 H 1.088256 5.913280 2.483665 4.307856 5.345132 14 H 4.564269 3.790793 5.978035 4.935491 2.747397 15 O 4.495343 3.616010 5.766120 4.776649 2.632067 16 S 4.848329 2.524393 5.497582 4.013752 1.927667 17 H 4.084876 4.924041 5.915071 5.538764 3.830559 18 H 4.898017 1.767464 5.495206 3.627907 1.099155 19 O 4.811830 2.968586 5.078278 3.805057 2.742475 11 12 13 14 15 11 C 0.000000 12 H 2.786023 0.000000 13 H 4.680784 2.487996 0.000000 14 H 1.105613 3.609026 5.489191 0.000000 15 O 1.459198 3.773511 5.389150 2.067557 0.000000 16 S 2.758860 4.834317 5.823637 3.137008 1.657584 17 H 1.104974 2.508292 4.783785 1.805813 2.016129 18 H 2.673040 4.916678 5.977075 2.242447 2.788316 19 O 3.814758 5.232437 5.682793 4.407939 2.762263 16 17 18 19 16 S 0.000000 17 H 3.584774 0.000000 18 H 2.480524 3.748458 0.000000 19 O 1.450778 4.538609 3.619193 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7697840 0.8548936 0.7098998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7599208173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000099 -0.000081 -0.000221 Rot= 1.000000 -0.000036 -0.000059 0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650648843094E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-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=5.11D-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=2.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.71D-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=4.47D-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 -0.001630080 0.000943162 0.002039736 2 6 -0.000107302 -0.000697291 0.000752191 3 6 0.003160461 -0.003339435 -0.006416698 4 6 0.003229932 -0.003033301 -0.005714374 5 6 0.000902831 0.000223544 0.001004149 6 6 -0.000771560 0.000574525 0.002473111 7 1 0.000451246 -0.000424669 -0.001001039 8 1 -0.000216233 0.000115138 0.000285804 9 1 -0.000207350 -0.000033988 0.000198240 10 6 0.006408384 -0.002869991 -0.010087799 11 6 0.001839068 -0.000438513 -0.005144254 12 1 0.000005200 0.000072229 0.000258796 13 1 -0.000106239 0.000174153 0.000297885 14 1 -0.000449424 0.000295849 -0.000326321 15 8 -0.002091672 0.005539975 -0.001280587 16 16 -0.003970228 -0.002805282 0.021496391 17 1 -0.000147265 -0.000050204 -0.000473234 18 1 -0.000059473 -0.000674763 -0.000194834 19 8 -0.006240297 0.006428861 0.001832836 ------------------------------------------------------------------- Cartesian Forces: Max 0.021496391 RMS 0.004022769 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 = 0.000002008 at pt 33 Maximum DWI gradient std dev = 0.004004457 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 = 0.26442 NET REACTION COORDINATE UP TO THIS POINT = 4.24946 # 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 -2.581340 -1.136278 -0.205667 2 6 0 -1.458979 -1.379237 0.585228 3 6 0 -0.532435 -0.349479 0.818130 4 6 0 -0.782574 0.938884 0.301359 5 6 0 -1.941563 1.189060 -0.445883 6 6 0 -2.826468 0.145472 -0.719184 7 1 0 0.967379 -1.645800 1.705842 8 1 0 -3.265785 -1.951412 -0.438813 9 1 0 -1.270624 -2.377745 0.975121 10 6 0 0.826583 -0.620044 1.340196 11 6 0 0.365445 1.894524 0.353237 12 1 0 -2.126223 2.182999 -0.850224 13 1 0 -3.699678 0.320349 -1.344764 14 1 0 0.692954 2.136587 1.381434 15 8 0 1.502037 1.299346 -0.326539 16 16 0 1.969252 -0.289331 -0.141761 17 1 0 0.202687 2.831644 -0.210531 18 1 0 1.135966 0.054966 2.152663 19 8 0 1.726229 -1.331108 -1.123529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394359 0.000000 3 C 2.421823 1.404682 0.000000 4 C 2.792657 2.431418 1.410497 0.000000 5 C 2.423678 2.809311 2.439359 1.401504 0.000000 6 C 1.402380 2.428220 2.805512 2.418370 1.395287 7 H 4.062867 2.685897 2.172078 3.422791 4.596552 8 H 1.089617 2.154203 3.408416 3.881752 3.408251 9 H 2.157192 1.088353 2.164124 3.419382 3.897628 10 C 3.777583 2.523915 1.480773 2.469580 3.758400 11 C 4.263998 3.754977 2.461272 1.494619 2.541369 12 H 3.411772 3.898111 3.425932 2.163183 1.088810 13 H 2.161015 3.410893 3.893354 3.406141 2.157223 14 H 4.894031 4.198307 2.828323 2.185918 3.343288 15 O 4.756138 4.095577 2.857966 2.396589 3.447432 16 S 4.629179 3.670038 2.680195 3.045885 4.191970 17 H 4.847189 4.596291 3.423170 2.194382 2.711325 18 H 4.560608 3.353734 2.174423 2.808814 4.184471 19 O 4.408580 3.614930 3.136112 3.671139 4.501461 6 7 8 9 10 6 C 0.000000 7 H 4.845893 0.000000 8 H 2.160678 4.755273 0.000000 9 H 3.414373 2.465432 2.482264 0.000000 10 C 4.262845 1.098042 4.656704 2.760629 0.000000 11 C 3.794414 3.837415 5.348308 4.616897 2.740399 12 H 2.158479 5.546490 4.308273 4.986414 4.623209 13 H 1.088314 5.912136 2.483930 4.308350 5.346063 14 H 4.556695 3.806179 5.974667 4.939627 2.760176 15 O 4.496839 3.618055 5.771669 4.785705 2.630267 16 S 4.849887 2.501478 5.500579 4.013190 1.900331 17 H 4.080445 4.929984 5.912701 5.542035 3.835121 18 H 4.894546 1.766543 5.487869 3.618890 1.100663 19 O 4.803211 2.946222 5.076792 3.805379 2.717520 11 12 13 14 15 11 C 0.000000 12 H 2.782076 0.000000 13 H 4.678296 2.487929 0.000000 14 H 1.105914 3.595860 5.479606 0.000000 15 O 1.451956 3.770857 5.390089 2.067066 0.000000 16 S 2.754350 4.836038 5.827152 3.135943 1.666232 17 H 1.105676 2.500754 4.777189 1.804943 2.012388 18 H 2.686189 4.918103 5.973765 2.263669 2.798024 19 O 3.799641 5.221593 5.675977 4.400841 2.757670 16 17 18 19 16 S 0.000000 17 H 3.586916 0.000000 18 H 2.465216 3.763726 0.000000 19 O 1.451974 4.525842 3.605974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7775607 0.8571990 0.7102168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9863462340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000217 -0.000118 -0.000150 Rot= 1.000000 -0.000039 -0.000073 0.000016 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.667394449355E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-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=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=6.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-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=2.84D-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 -0.001641420 0.000707953 0.002174006 2 6 -0.000130687 -0.000873228 0.000136530 3 6 0.002625544 -0.002851262 -0.005639426 4 6 0.002605179 -0.002489655 -0.004781198 5 6 0.000494686 -0.000049091 0.000423453 6 6 -0.001047537 0.000567464 0.002306507 7 1 0.000210093 -0.000432950 -0.000718500 8 1 -0.000270197 0.000128213 0.000349561 9 1 -0.000168557 -0.000037565 0.000149598 10 6 0.003413208 -0.003192147 -0.005870417 11 6 0.000361121 0.000373774 -0.004049363 12 1 -0.000024260 0.000047615 0.000208963 13 1 -0.000171352 0.000138131 0.000337864 14 1 -0.000303096 0.000245144 -0.000302051 15 8 0.000431145 0.003437767 -0.001909641 16 16 -0.000228514 -0.001338683 0.016362859 17 1 -0.000167570 -0.000030546 -0.000412289 18 1 -0.000146554 -0.000644219 -0.000031822 19 8 -0.005841233 0.006293285 0.001265368 ------------------------------------------------------------------- Cartesian Forces: Max 0.016362859 RMS 0.003061337 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 = 0.000001027 at pt 33 Maximum DWI gradient std dev = 0.003715824 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 = 0.26459 NET REACTION COORDINATE UP TO THIS POINT = 4.51405 # 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 -2.585428 -1.134827 -0.200546 2 6 0 -1.459362 -1.381409 0.584917 3 6 0 -0.527073 -0.355580 0.805989 4 6 0 -0.777052 0.933511 0.290972 5 6 0 -1.940721 1.188678 -0.445421 6 6 0 -2.829332 0.146663 -0.713849 7 1 0 0.970554 -1.657530 1.689026 8 1 0 -3.274047 -1.947934 -0.428478 9 1 0 -1.274726 -2.379156 0.978297 10 6 0 0.832092 -0.627629 1.330045 11 6 0 0.365973 1.895321 0.344199 12 1 0 -2.127108 2.184011 -0.845458 13 1 0 -3.705350 0.323901 -1.334903 14 1 0 0.685906 2.142996 1.373540 15 8 0 1.503974 1.304231 -0.329759 16 16 0 1.970320 -0.289931 -0.129123 17 1 0 0.198609 2.830583 -0.222036 18 1 0 1.130949 0.038529 2.154932 19 8 0 1.716343 -1.320139 -1.121866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394911 0.000000 3 C 2.420158 1.403696 0.000000 4 C 2.791028 2.431215 1.410492 0.000000 5 C 2.423693 2.810453 2.439090 1.400539 0.000000 6 C 1.401852 2.428706 2.804025 2.416743 1.395520 7 H 4.060628 2.683243 2.172029 3.423766 4.596986 8 H 1.089629 2.154298 3.406665 3.880118 3.408281 9 H 2.157768 1.088273 2.164147 3.419628 3.898712 10 C 3.778809 2.524710 1.481881 2.471067 3.760284 11 C 4.264893 3.758557 2.465226 1.494797 2.538441 12 H 3.411841 3.899241 3.425918 2.162840 1.088788 13 H 2.160760 3.411488 3.891859 3.404412 2.157066 14 H 4.891165 4.200658 2.834839 2.185190 3.334443 15 O 4.763288 4.102518 2.858330 2.392868 3.448573 16 S 4.633982 3.669319 2.667530 3.036667 4.193158 17 H 4.845184 4.597926 3.425652 2.194078 2.706010 18 H 4.553734 3.345278 2.173477 2.813505 4.185670 19 O 4.403226 3.605824 3.111256 3.645829 4.486185 6 7 8 9 10 6 C 0.000000 7 H 4.844383 0.000000 8 H 2.160219 4.752346 0.000000 9 H 3.414663 2.463160 2.482389 0.000000 10 C 4.264159 1.099425 4.657895 2.762291 0.000000 11 C 3.793052 3.846664 5.349522 4.622242 2.748533 12 H 2.158987 5.547662 4.308400 4.987497 4.625473 13 H 1.088361 5.910524 2.483720 4.308753 5.347498 14 H 4.549663 3.824205 5.971951 4.944709 2.774819 15 O 4.501669 3.623818 5.780641 4.795782 2.634095 16 S 4.854810 2.485060 5.508355 4.015166 1.881163 17 H 4.075995 4.938746 5.910684 5.545529 3.843109 18 H 4.891362 1.766185 5.479419 3.607900 1.101599 19 O 4.793865 2.927652 5.077293 3.805088 2.696913 11 12 13 14 15 11 C 0.000000 12 H 2.777424 0.000000 13 H 4.675940 2.488054 0.000000 14 H 1.106003 3.583111 5.470640 0.000000 15 O 1.448673 3.771567 5.395222 2.067362 0.000000 16 S 2.751961 4.839674 5.834718 3.134780 1.673048 17 H 1.106051 2.493125 4.771041 1.804467 2.011301 18 H 2.704000 4.921420 5.970777 2.288540 2.813332 19 O 3.783124 5.208415 5.669480 4.391145 2.749519 16 17 18 19 16 S 0.000000 17 H 3.589597 0.000000 18 H 2.455470 3.783491 0.000000 19 O 1.453057 4.510178 3.595285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7849649 0.8586029 0.7101093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1460877952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000346 -0.000174 -0.000071 Rot= 1.000000 -0.000029 -0.000079 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680469480608E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.76D-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=2.06D-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 -0.001765196 0.000500682 0.002126409 2 6 -0.000189592 -0.000897050 -0.000352090 3 6 0.001876519 -0.002335101 -0.004581148 4 6 0.002039635 -0.002034440 -0.004013316 5 6 0.000254336 -0.000278266 0.000018967 6 6 -0.001327966 0.000465147 0.002177997 7 1 0.000042895 -0.000385426 -0.000491541 8 1 -0.000293907 0.000125154 0.000374887 9 1 -0.000120576 -0.000045309 0.000070363 10 6 0.001405620 -0.003058999 -0.002847043 11 6 0.000181495 0.000241817 -0.003578394 12 1 -0.000027867 0.000013783 0.000134184 13 1 -0.000212725 0.000115147 0.000358777 14 1 -0.000217624 0.000197527 -0.000287407 15 8 0.001564303 0.002155801 -0.001615862 16 16 0.002306934 -0.000180951 0.012119796 17 1 -0.000114320 -0.000058589 -0.000396458 18 1 -0.000228626 -0.000583005 0.000086874 19 8 -0.005173338 0.006042078 0.000695003 ------------------------------------------------------------------- Cartesian Forces: Max 0.012119796 RMS 0.002405142 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 = 0.000000382 at pt 33 Maximum DWI gradient std dev = 0.003716685 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 = 0.26463 NET REACTION COORDINATE UP TO THIS POINT = 4.77869 # 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 -2.590779 -1.133584 -0.194606 2 6 0 -1.460050 -1.383983 0.583436 3 6 0 -0.522616 -0.361619 0.794300 4 6 0 -0.771786 0.928076 0.280285 5 6 0 -1.940210 1.187632 -0.445824 6 6 0 -2.833552 0.147821 -0.707666 7 1 0 0.970403 -1.669974 1.675127 8 1 0 -3.284598 -1.944147 -0.415773 9 1 0 -1.278181 -2.381147 0.979401 10 6 0 0.834431 -0.635916 1.324292 11 6 0 0.366632 1.895500 0.334277 12 1 0 -2.127967 2.184102 -0.842329 13 1 0 -3.713418 0.327662 -1.322564 14 1 0 0.679476 2.149226 1.364380 15 8 0 1.508132 1.307907 -0.332672 16 16 0 1.973590 -0.289693 -0.117600 17 1 0 0.195654 2.828166 -0.235701 18 1 0 1.122989 0.021269 2.160471 19 8 0 1.705965 -1.307411 -1.121001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395206 0.000000 3 C 2.418919 1.403023 0.000000 4 C 2.790108 2.431300 1.410535 0.000000 5 C 2.423715 2.811251 2.438783 1.399935 0.000000 6 C 1.401488 2.428966 2.802830 2.415724 1.395645 7 H 4.057787 2.679679 2.171809 3.425006 4.597392 8 H 1.089638 2.154340 3.405469 3.879225 3.408273 9 H 2.158152 1.088210 2.164171 3.419964 3.899453 10 C 3.779787 2.524502 1.482466 2.473045 3.762614 11 C 4.266304 3.762161 2.469204 1.494931 2.535972 12 H 3.411859 3.900018 3.425843 2.162658 1.088770 13 H 2.160521 3.411779 3.890687 3.403355 2.156963 14 H 4.888952 4.203690 2.841542 2.184636 3.326298 15 O 4.772946 4.110429 2.860301 2.391237 3.452294 16 S 4.642364 3.671349 2.658529 3.029581 4.196195 17 H 4.843694 4.599407 3.428052 2.193747 2.701374 18 H 4.546663 3.336743 2.172795 2.819143 4.187644 19 O 4.398913 3.596473 3.086985 3.619427 4.469418 6 7 8 9 10 6 C 0.000000 7 H 4.842742 0.000000 8 H 2.159856 4.748902 0.000000 9 H 3.414828 2.458848 2.482577 0.000000 10 C 4.265816 1.100387 4.658937 2.761867 0.000000 11 C 3.792255 3.856816 5.351350 4.627235 2.758085 12 H 2.159264 5.548998 4.308385 4.988219 4.628449 13 H 1.088397 5.908882 2.483400 4.308953 5.349510 14 H 4.543166 3.842850 5.969802 4.950244 2.789737 15 O 4.509616 3.631555 5.792498 4.805642 2.641562 16 S 4.862942 2.474960 5.520387 4.018905 1.869921 17 H 4.072234 4.948209 5.909277 5.548478 3.852464 18 H 4.888398 1.766110 5.470531 3.596129 1.101977 19 O 4.784951 2.913903 5.080207 3.803909 2.681405 11 12 13 14 15 11 C 0.000000 12 H 2.773214 0.000000 13 H 4.674404 2.488102 0.000000 14 H 1.106057 3.571067 5.462169 0.000000 15 O 1.446758 3.774743 5.404198 2.067480 0.000000 16 S 2.749832 4.844343 5.845950 3.133580 1.677866 17 H 1.106334 2.486369 4.765988 1.804246 2.010768 18 H 2.723931 4.925785 5.967934 2.314879 2.831878 19 O 3.764344 5.193010 5.664257 4.379399 2.738702 16 17 18 19 16 S 0.000000 17 H 3.591107 0.000000 18 H 2.451494 3.805293 0.000000 19 O 1.454024 4.490857 3.587939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7923222 0.8589845 0.7096056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2490420874 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000437 -0.000220 -0.000029 Rot= 1.000000 -0.000009 -0.000078 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.691185447370E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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=9.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.65D-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=5.79D-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=4.18D-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=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-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 -0.001878796 0.000343987 0.001985137 2 6 -0.000291876 -0.000836874 -0.000639337 3 6 0.001219228 -0.001890991 -0.003538304 4 6 0.001581238 -0.001718638 -0.003410447 5 6 0.000121637 -0.000458746 -0.000258079 6 6 -0.001545664 0.000373564 0.002082563 7 1 -0.000031929 -0.000307335 -0.000339071 8 1 -0.000290493 0.000113523 0.000364090 9 1 -0.000081509 -0.000055779 -0.000004735 10 6 0.000372134 -0.002592078 -0.001249703 11 6 0.000277527 -0.000088727 -0.003258336 12 1 -0.000015079 -0.000016531 0.000056686 13 1 -0.000231245 0.000103878 0.000364226 14 1 -0.000172012 0.000155837 -0.000271867 15 8 0.002175666 0.001303426 -0.001052581 16 16 0.003433823 0.000421517 0.009202071 17 1 -0.000055954 -0.000093458 -0.000386134 18 1 -0.000257646 -0.000488864 0.000126451 19 8 -0.004329049 0.005732288 0.000227369 ------------------------------------------------------------------- Cartesian Forces: Max 0.009202071 RMS 0.001994854 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 = 0.000000080 at pt 32 Maximum DWI gradient std dev = 0.003866162 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 = 0.26503 NET REACTION COORDINATE UP TO THIS POINT = 5.04371 # 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 -2.597282 -1.132554 -0.188179 2 6 0 -1.461176 -1.386722 0.581099 3 6 0 -0.519322 -0.367368 0.783784 4 6 0 -0.766989 0.922617 0.269594 5 6 0 -1.939946 1.185923 -0.447060 6 6 0 -2.839060 0.148923 -0.700749 7 1 0 0.968560 -1.681531 1.663916 8 1 0 -3.296604 -1.940389 -0.401839 9 1 0 -1.280946 -2.383709 0.978162 10 6 0 0.834775 -0.643783 1.321233 11 6 0 0.367689 1.894708 0.323710 12 1 0 -2.128324 2.183097 -0.841484 13 1 0 -3.723445 0.331717 -1.308296 14 1 0 0.673244 2.155086 1.354426 15 8 0 1.514162 1.310477 -0.334593 16 16 0 1.978193 -0.288968 -0.107136 17 1 0 0.194138 2.824193 -0.251159 18 1 0 1.113432 0.005118 2.167253 19 8 0 1.696064 -1.293428 -1.121064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395395 0.000000 3 C 2.418292 1.402587 0.000000 4 C 2.789849 2.431455 1.410600 0.000000 5 C 2.423726 2.811554 2.438414 1.399554 0.000000 6 C 1.401202 2.428971 2.802066 2.415294 1.395756 7 H 4.055473 2.676382 2.171509 3.426055 4.597600 8 H 1.089632 2.154417 3.404906 3.878991 3.408283 9 H 2.158351 1.088175 2.164135 3.420235 3.899719 10 C 3.781037 2.524113 1.482847 2.474914 3.764805 11 C 4.268185 3.765472 2.472943 1.495120 2.534095 12 H 3.411784 3.900312 3.425676 2.162530 1.088766 13 H 2.160323 3.411848 3.889977 3.402871 2.156911 14 H 4.887182 4.206921 2.847916 2.184059 3.318642 15 O 4.784748 4.118981 2.863737 2.391470 3.458182 16 S 4.653297 3.675321 2.652822 3.024216 4.200317 17 H 4.842710 4.600492 3.430189 2.193386 2.697521 18 H 4.540017 3.328919 2.172238 2.824694 4.189516 19 O 4.396473 3.588067 3.064958 3.593245 4.452193 6 7 8 9 10 6 C 0.000000 7 H 4.841505 0.000000 8 H 2.159610 4.746154 0.000000 9 H 3.414774 2.454300 2.482703 0.000000 10 C 4.267769 1.101023 4.660306 2.760673 0.000000 11 C 3.792165 3.866095 5.353637 4.631539 2.767157 12 H 2.159355 5.550051 4.308282 4.988474 4.631258 13 H 1.088423 5.907802 2.483208 4.308971 5.351952 14 H 4.537037 3.860393 5.968004 4.955915 2.803723 15 O 4.520378 3.639208 5.806558 4.814869 2.649992 16 S 4.873402 2.468849 5.535117 4.023406 1.863742 17 H 4.069336 4.956692 5.908403 5.550617 3.861307 18 H 4.885520 1.766103 5.462018 3.585174 1.102030 19 O 4.777488 2.904479 5.085526 3.802374 2.669957 11 12 13 14 15 11 C 0.000000 12 H 2.769643 0.000000 13 H 4.673731 2.487957 0.000000 14 H 1.106135 3.559717 5.453956 0.000000 15 O 1.445369 3.779696 5.416511 2.067195 0.000000 16 S 2.747325 4.849108 5.859753 3.132484 1.680858 17 H 1.106588 2.480588 4.762083 1.804203 2.010164 18 H 2.743234 4.930017 5.965022 2.340260 2.850224 19 O 3.743817 5.175937 5.661027 4.366515 2.726159 16 17 18 19 16 S 0.000000 17 H 3.591012 0.000000 18 H 2.450947 3.826356 0.000000 19 O 1.454849 4.468480 3.583114 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7999882 0.8584751 0.7087792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3130582219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000477 -0.000236 -0.000030 Rot= 1.000000 0.000016 -0.000076 0.000040 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.700356959184E-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=9.52D-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=1.56D-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 -0.001910749 0.000248154 0.001831302 2 6 -0.000392712 -0.000747790 -0.000735345 3 6 0.000750130 -0.001551972 -0.002726843 4 6 0.001227484 -0.001498009 -0.002944518 5 6 0.000041173 -0.000576857 -0.000442771 6 6 -0.001666412 0.000316027 0.001991960 7 1 -0.000050726 -0.000230795 -0.000237618 8 1 -0.000272266 0.000099547 0.000336608 9 1 -0.000058269 -0.000061898 -0.000052716 10 6 -0.000069122 -0.002035060 -0.000582829 11 6 0.000343412 -0.000334794 -0.002966070 12 1 0.000000005 -0.000038192 -0.000006087 13 1 -0.000233440 0.000097223 0.000358950 14 1 -0.000151378 0.000126364 -0.000254796 15 8 0.002504258 0.000782080 -0.000464649 16 16 0.003638947 0.000549045 0.007288311 17 1 -0.000015818 -0.000118269 -0.000369875 18 1 -0.000245415 -0.000381355 0.000115783 19 8 -0.003439100 0.005356553 -0.000138798 ------------------------------------------------------------------- Cartesian Forces: Max 0.007288311 RMS 0.001713342 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 = 0.004234706 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 = 0.26539 NET REACTION COORDINATE UP TO THIS POINT = 5.30911 # 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 -2.604680 -1.131657 -0.181381 2 6 0 -1.462782 -1.389488 0.578345 3 6 0 -0.517048 -0.372815 0.774376 4 6 0 -0.762696 0.917130 0.258939 5 6 0 -1.939886 1.183662 -0.449037 6 6 0 -2.845637 0.149998 -0.693214 7 1 0 0.966166 -1.691454 1.654979 8 1 0 -3.309441 -1.936754 -0.387273 9 1 0 -1.283323 -2.386672 0.975226 10 6 0 0.834063 -0.650714 1.319393 11 6 0 0.369000 1.893105 0.312731 12 1 0 -2.128098 2.181107 -0.842890 13 1 0 -3.734956 0.336053 -1.292544 14 1 0 0.666689 2.160775 1.344007 15 8 0 1.521705 1.312267 -0.335147 16 16 0 1.983400 -0.288163 -0.097484 17 1 0 0.193763 2.818891 -0.268022 18 1 0 1.103365 -0.008833 2.173687 19 8 0 1.687273 -1.278639 -1.122097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395561 0.000000 3 C 2.418165 1.402308 0.000000 4 C 2.790038 2.431589 1.410665 0.000000 5 C 2.423694 2.811449 2.437998 1.399302 0.000000 6 C 1.400955 2.428820 2.801693 2.415312 1.395875 7 H 4.054199 2.673970 2.171219 3.426748 4.597643 8 H 1.089615 2.154545 3.404819 3.879195 3.408297 9 H 2.158422 1.088162 2.164056 3.420413 3.899601 10 C 3.782669 2.523973 1.483162 2.476355 3.766574 11 C 4.270375 3.768474 2.476407 1.495379 2.532697 12 H 3.411617 3.900218 3.425427 2.162404 1.088779 13 H 2.160181 3.411816 3.889677 3.402805 2.156901 14 H 4.885568 4.210138 2.853908 2.183384 3.311192 15 O 4.798278 4.128088 2.868285 2.393233 3.465852 16 S 4.665726 3.680467 2.649442 3.020068 4.205001 17 H 4.842068 4.601188 3.432031 2.192989 2.694290 18 H 4.533947 3.322113 2.171702 2.829461 4.190716 19 O 4.396295 3.581430 3.045679 3.568054 4.435338 6 7 8 9 10 6 C 0.000000 7 H 4.840950 0.000000 8 H 2.159456 4.744658 0.000000 9 H 3.414559 2.450631 2.482736 0.000000 10 C 4.269885 1.101458 4.662106 2.759588 0.000000 11 C 3.792656 3.873926 5.356188 4.635252 2.775007 12 H 2.159321 5.550725 4.308124 4.988366 4.633473 13 H 1.088440 5.907557 2.483190 4.308888 5.354611 14 H 4.530996 3.876347 5.966296 4.961635 2.816574 15 O 4.533515 3.645760 5.822270 4.823631 2.657752 16 S 4.885333 2.464775 5.551215 4.028142 1.860097 17 H 4.067153 4.963643 5.907861 5.552057 3.868853 18 H 4.882516 1.766096 5.454195 3.575851 1.101976 19 O 4.772024 2.898717 5.093155 3.801440 2.661416 11 12 13 14 15 11 C 0.000000 12 H 2.766569 0.000000 13 H 4.673732 2.487650 0.000000 14 H 1.106252 3.548770 5.445685 0.000000 15 O 1.444247 3.785994 5.431583 2.066537 0.000000 16 S 2.744539 4.853591 5.875152 3.131920 1.682564 17 H 1.106825 2.475537 4.759093 1.804276 2.009441 18 H 2.760401 4.933348 5.961799 2.363526 2.866105 19 O 3.722437 5.157989 5.660110 4.353485 2.712839 16 17 18 19 16 S 0.000000 17 H 3.589661 0.000000 18 H 2.451674 3.845171 0.000000 19 O 1.455529 4.444071 3.579881 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080531 0.8572778 0.7076917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3508871623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000494 -0.000226 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708382590092E-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=9.11D-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=9.49D-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=8.15D-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 -0.001863452 0.000197513 0.001701255 2 6 -0.000466976 -0.000651579 -0.000701692 3 6 0.000442829 -0.001296091 -0.002168642 4 6 0.000959060 -0.001323070 -0.002590535 5 6 -0.000019484 -0.000631693 -0.000557479 6 6 -0.001688325 0.000279613 0.001887286 7 1 -0.000049692 -0.000169406 -0.000165549 8 1 -0.000248960 0.000087222 0.000308001 9 1 -0.000047642 -0.000060644 -0.000071795 10 6 -0.000242694 -0.001545310 -0.000343499 11 6 0.000342562 -0.000455193 -0.002686497 12 1 0.000009395 -0.000051616 -0.000048370 13 1 -0.000224212 0.000090485 0.000345822 14 1 -0.000145809 0.000109082 -0.000238303 15 8 0.002625123 0.000499891 0.000078871 16 16 0.003421837 0.000418720 0.005938071 17 1 0.000007631 -0.000131903 -0.000349210 18 1 -0.000217990 -0.000282576 0.000087951 19 8 -0.002593202 0.004916556 -0.000425684 ------------------------------------------------------------------- Cartesian Forces: Max 0.005938071 RMS 0.001492441 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 = 0.004565028 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 = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 5.57467 # 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 -2.612727 -1.130809 -0.174188 2 6 0 -1.464851 -1.392192 0.575555 3 6 0 -0.515551 -0.377988 0.765732 4 6 0 -0.758868 0.911636 0.248233 5 6 0 -1.940041 1.181000 -0.451648 6 6 0 -2.853010 0.151061 -0.685193 7 1 0 0.963636 -1.699668 1.647977 8 1 0 -3.322778 -1.933207 -0.372174 9 1 0 -1.285645 -2.389786 0.971508 10 6 0 0.832778 -0.656661 1.317968 11 6 0 0.370345 1.890989 0.301496 12 1 0 -2.127491 2.178352 -0.846169 13 1 0 -3.747504 0.340565 -1.275691 14 1 0 0.659343 2.166633 1.333306 15 8 0 1.530407 1.313610 -0.334102 16 16 0 1.988791 -0.287551 -0.088503 17 1 0 0.194167 2.812567 -0.286054 18 1 0 1.093303 -0.020320 2.179037 19 8 0 1.679962 -1.263428 -1.124099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395728 0.000000 3 C 2.418334 1.402123 0.000000 4 C 2.790487 2.431702 1.410723 0.000000 5 C 2.423623 2.811097 2.437546 1.399128 0.000000 6 C 1.400732 2.428600 2.801569 2.415613 1.396005 7 H 4.053920 2.672486 2.170988 3.427129 4.597609 8 H 1.089593 2.154711 3.405005 3.879648 3.408308 9 H 2.158423 1.088158 2.163960 3.420528 3.899246 10 C 3.784555 2.524140 1.483447 2.477343 3.767899 11 C 4.272734 3.771250 2.479633 1.495690 2.531638 12 H 3.411387 3.899894 3.425121 2.162270 1.088805 13 H 2.160086 3.411754 3.889634 3.403001 2.156920 14 H 4.883861 4.213267 2.859652 2.182595 3.303684 15 O 4.813140 4.137681 2.873514 2.396137 3.474969 16 S 4.678931 3.686305 2.647569 3.016798 4.210016 17 H 4.841630 4.601598 3.433598 2.192550 2.691519 18 H 4.528302 3.316224 2.171121 2.833211 4.191044 19 O 4.398533 3.577045 3.029148 3.544304 4.419483 6 7 8 9 10 6 C 0.000000 7 H 4.841039 0.000000 8 H 2.159359 4.744354 0.000000 9 H 3.414263 2.448090 2.482711 0.000000 10 C 4.272013 1.101768 4.664203 2.758890 0.000000 11 C 3.793536 3.880441 5.358867 4.638562 2.781651 12 H 2.159213 5.551114 4.307934 4.988040 4.635082 13 H 1.088449 5.908065 2.483299 4.308767 5.357286 14 H 4.524764 3.891001 5.964447 4.967377 2.828658 15 O 4.548530 3.650987 5.839235 4.832174 2.664205 16 S 4.898107 2.461783 5.567891 4.032982 1.857625 17 H 4.065490 4.969187 5.907511 5.552998 3.875081 18 H 4.879197 1.766082 5.446980 3.568178 1.101927 19 O 4.768778 2.896176 5.103077 3.801983 2.655104 11 12 13 14 15 11 C 0.000000 12 H 2.763855 0.000000 13 H 4.674186 2.487246 0.000000 14 H 1.106405 3.537893 5.437066 0.000000 15 O 1.443293 3.793443 5.448830 2.065587 0.000000 16 S 2.741806 4.857830 5.891436 3.132410 1.683494 17 H 1.107050 2.471043 4.756778 1.804424 2.008660 18 H 2.775055 4.935539 5.958087 2.384606 2.878592 19 O 3.701048 5.140018 5.661551 4.341177 2.699553 16 17 18 19 16 S 0.000000 17 H 3.587538 0.000000 18 H 2.452559 3.861394 0.000000 19 O 1.456080 4.418556 3.577735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8163954 0.8555597 0.7063815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3681715065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000507 -0.000202 -0.000065 Rot= 1.000000 0.000073 -0.000074 0.000038 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715475035049E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-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=8.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.93D-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=1.50D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.09D-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 -0.001766137 0.000173227 0.001599562 2 6 -0.000513548 -0.000553008 -0.000597964 3 6 0.000248544 -0.001093280 -0.001796013 4 6 0.000754259 -0.001169352 -0.002318505 5 6 -0.000072966 -0.000638031 -0.000620513 6 6 -0.001633023 0.000250857 0.001762296 7 1 -0.000045318 -0.000124453 -0.000114037 8 1 -0.000225133 0.000077995 0.000284199 9 1 -0.000044262 -0.000053851 -0.000070204 10 6 -0.000309414 -0.001172087 -0.000273328 11 6 0.000296388 -0.000481563 -0.002423074 12 1 0.000011907 -0.000058578 -0.000072710 13 1 -0.000207453 0.000082291 0.000326274 14 1 -0.000147944 0.000100022 -0.000224070 15 8 0.002601136 0.000360210 0.000556837 16 16 0.003058009 0.000205621 0.004888185 17 1 0.000020969 -0.000137802 -0.000326721 18 1 -0.000188936 -0.000203742 0.000059258 19 8 -0.001837077 0.004435524 -0.000639473 ------------------------------------------------------------------- Cartesian Forces: Max 0.004888185 RMS 0.001307072 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 = 0.005038166 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 = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 5.84029 # 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 -2.621237 -1.129943 -0.166539 2 6 0 -1.467352 -1.394748 0.573018 3 6 0 -0.514624 -0.382895 0.757535 4 6 0 -0.755456 0.906181 0.237382 5 6 0 -1.940436 1.178075 -0.454793 6 6 0 -2.860916 0.152101 -0.676832 7 1 0 0.961022 -1.706430 1.642523 8 1 0 -3.336455 -1.929671 -0.356434 9 1 0 -1.288159 -2.392803 0.967814 10 6 0 0.831139 -0.661796 1.316556 11 6 0 0.371541 1.888627 0.290101 12 1 0 -2.126771 2.175048 -0.850885 13 1 0 -3.760684 0.345116 -1.258119 14 1 0 0.650877 2.172955 1.322410 15 8 0 1.539957 1.314740 -0.331312 16 16 0 1.994148 -0.287254 -0.080158 17 1 0 0.195101 2.805472 -0.305127 18 1 0 1.083465 -0.029592 2.183091 19 8 0 1.674332 -1.248123 -1.127013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395893 0.000000 3 C 2.418638 1.401992 0.000000 4 C 2.791073 2.431814 1.410772 0.000000 5 C 2.423536 2.810627 2.437069 1.399003 0.000000 6 C 1.400529 2.428352 2.801556 2.416068 1.396140 7 H 4.054334 2.671701 2.170825 3.427310 4.597561 8 H 1.089570 2.154895 3.405316 3.880236 3.408318 9 H 2.158395 1.088157 2.163862 3.420613 3.898774 10 C 3.786506 2.524505 1.483701 2.477993 3.768876 11 C 4.275161 3.773873 2.482659 1.496029 2.530808 12 H 3.411127 3.899459 3.424779 2.162142 1.088837 13 H 2.160019 3.411680 3.889700 3.403338 2.156955 14 H 4.881888 4.216276 2.865283 2.181691 3.295928 15 O 4.828991 4.147655 2.879037 2.399844 3.485263 16 S 4.692479 3.692582 2.646661 3.014207 4.215269 17 H 4.841327 4.601819 3.434916 2.192072 2.689115 18 H 4.522870 3.310990 2.170466 2.836033 4.190569 19 O 4.403225 3.575162 3.015240 3.522282 4.405096 6 7 8 9 10 6 C 0.000000 7 H 4.841566 0.000000 8 H 2.159298 4.744890 0.000000 9 H 3.413936 2.446458 2.482668 0.000000 10 C 4.274026 1.101992 4.666395 2.758520 0.000000 11 C 3.794636 3.885996 5.361590 4.641610 2.787381 12 H 2.159069 5.551345 4.307730 4.987604 4.636240 13 H 1.088453 5.909067 2.483478 4.308637 5.359819 14 H 4.518131 3.904907 5.962288 4.973102 2.840483 15 O 4.564953 3.654950 5.857152 4.840644 2.669191 16 S 4.911283 2.459480 5.584729 4.037960 1.855716 17 H 4.064207 4.973655 5.907292 5.553602 3.880251 18 H 4.875481 1.766067 5.440146 3.561779 1.101923 19 O 4.767785 2.896410 5.115300 3.804596 2.650620 11 12 13 14 15 11 C 0.000000 12 H 2.761423 0.000000 13 H 4.674901 2.486797 0.000000 14 H 1.106586 3.526832 5.427890 0.000000 15 O 1.442461 3.801971 5.467717 2.064411 0.000000 16 S 2.739417 4.861989 5.908094 3.134359 1.683969 17 H 1.107264 2.467058 4.754974 1.804629 2.007886 18 H 2.787438 4.936706 5.953832 2.403980 2.887530 19 O 3.680309 5.122767 5.665245 4.330232 2.686906 16 17 18 19 16 S 0.000000 17 H 3.584988 0.000000 18 H 2.453168 3.875307 0.000000 19 O 1.456522 4.392636 3.576414 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8248389 0.8534419 0.7048742 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3670701300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000523 -0.000172 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721777877783E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-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=8.31D-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=8.40D-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=6.03D-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 -0.001645173 0.000163186 0.001518162 2 6 -0.000539861 -0.000454247 -0.000464392 3 6 0.000126008 -0.000924588 -0.001537331 4 6 0.000595049 -0.001029066 -0.002097676 5 6 -0.000120430 -0.000615040 -0.000647602 6 6 -0.001529135 0.000223778 0.001619354 7 1 -0.000041984 -0.000093294 -0.000079714 8 1 -0.000202375 0.000071646 0.000265333 9 1 -0.000044266 -0.000044301 -0.000057053 10 6 -0.000331736 -0.000909713 -0.000271000 11 6 0.000230600 -0.000453919 -0.002180250 12 1 0.000009747 -0.000061023 -0.000084552 13 1 -0.000186669 0.000073016 0.000301610 14 1 -0.000152540 0.000095148 -0.000212982 15 8 0.002485472 0.000295571 0.000959129 16 16 0.002670611 0.000007594 0.004020001 17 1 0.000029110 -0.000139493 -0.000303751 18 1 -0.000162212 -0.000146788 0.000034952 19 8 -0.001190217 0.003941533 -0.000782237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004020001 RMS 0.001148677 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 = 0.005799622 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 = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 6.10594 # 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 -2.630076 -1.129010 -0.158385 2 6 0 -1.470262 -1.397079 0.570941 3 6 0 -0.514122 -0.387528 0.749589 4 6 0 -0.752426 0.900812 0.226356 5 6 0 -1.941093 1.174989 -0.458387 6 6 0 -2.869136 0.153103 -0.668296 7 1 0 0.958275 -1.712125 1.638129 8 1 0 -3.350380 -1.926078 -0.339931 9 1 0 -1.291029 -2.395521 0.964735 10 6 0 0.829258 -0.666354 1.314925 11 6 0 0.372467 1.886211 0.278618 12 1 0 -2.126152 2.171361 -0.856677 13 1 0 -3.774140 0.349575 -1.240220 14 1 0 0.641127 2.179940 1.311345 15 8 0 1.550093 1.315801 -0.326709 16 16 0 1.999368 -0.287283 -0.072469 17 1 0 0.196420 2.797778 -0.325150 18 1 0 1.073975 -0.037147 2.185876 19 8 0 1.670473 -1.233004 -1.130729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396047 0.000000 3 C 2.418982 1.401896 0.000000 4 C 2.791732 2.431940 1.410808 0.000000 5 C 2.423450 2.810113 2.436577 1.398919 0.000000 6 C 1.400347 2.428090 2.801565 2.416595 1.396273 7 H 4.055089 2.671317 2.170718 3.427395 4.597514 8 H 1.089548 2.155081 3.405665 3.880896 3.408334 9 H 2.158355 1.088156 2.163772 3.420688 3.898256 10 C 3.788362 2.524928 1.483920 2.478450 3.769618 11 C 4.277592 3.776387 2.485506 1.496371 2.530133 12 H 3.410865 3.898981 3.424419 2.162031 1.088870 13 H 2.159968 3.411592 3.889778 3.403743 2.156997 14 H 4.879552 4.219150 2.870899 2.180679 3.287816 15 O 4.845539 4.157889 2.884568 2.404098 3.496505 16 S 4.706127 3.699183 2.646405 3.012181 4.220711 17 H 4.841131 4.601917 3.436002 2.191563 2.687035 18 H 4.517490 3.306141 2.169732 2.838173 4.189515 19 O 4.410328 3.575866 3.003811 3.502183 4.392480 6 7 8 9 10 6 C 0.000000 7 H 4.842287 0.000000 8 H 2.159262 4.745841 0.000000 9 H 3.413604 2.445375 2.482632 0.000000 10 C 4.275838 1.102154 4.668494 2.758309 0.000000 11 C 3.795827 3.890946 5.364303 4.644481 2.792522 12 H 2.158907 5.551505 4.307525 4.987122 4.637125 13 H 1.088453 5.910266 2.483684 4.308505 5.362103 14 H 4.510986 3.918615 5.959717 4.978776 2.852507 15 O 4.582372 3.657755 5.875763 4.849094 2.672733 16 S 4.924559 2.457681 5.601517 4.043163 1.854107 17 H 4.063212 4.977360 5.907185 5.553977 3.884655 18 H 4.871408 1.766058 5.433478 3.556171 1.101972 19 O 4.768982 2.898854 5.129784 3.809581 2.647633 11 12 13 14 15 11 C 0.000000 12 H 2.759222 0.000000 13 H 4.675732 2.486338 0.000000 14 H 1.106788 3.515427 5.418054 0.000000 15 O 1.441732 3.811513 5.487764 2.063050 0.000000 16 S 2.737543 4.866192 5.924746 3.137985 1.684151 17 H 1.107467 2.463587 4.753567 1.804883 2.007160 18 H 2.798045 4.937150 5.949110 2.422321 2.893137 19 O 3.660680 5.106777 5.671010 4.321049 2.675322 16 17 18 19 16 S 0.000000 17 H 3.582188 0.000000 18 H 2.453373 3.887436 0.000000 19 O 1.456871 4.366806 3.575717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332305 0.8510128 0.7031910 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3487182772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000540 -0.000145 -0.000082 Rot= 1.000000 0.000128 -0.000075 0.000034 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.727404272973E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=7.95D-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=7.92D-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 -0.001517682 0.000160989 0.001447187 2 6 -0.000553466 -0.000358862 -0.000324732 3 6 0.000046608 -0.000781770 -0.001343090 4 6 0.000469235 -0.000901716 -0.001905002 5 6 -0.000158821 -0.000577893 -0.000651097 6 6 -0.001400613 0.000197660 0.001465308 7 1 -0.000039796 -0.000072754 -0.000059593 8 1 -0.000181181 0.000067463 0.000249647 9 1 -0.000045598 -0.000034006 -0.000039077 10 6 -0.000332196 -0.000735418 -0.000297861 11 6 0.000163187 -0.000402080 -0.001960097 12 1 0.000005653 -0.000060675 -0.000088850 13 1 -0.000164675 0.000063583 0.000273489 14 1 -0.000156319 0.000091700 -0.000205145 15 8 0.002315337 0.000268449 0.001278973 16 16 0.002311417 -0.000135471 0.003285745 17 1 0.000034655 -0.000139385 -0.000280737 18 1 -0.000138380 -0.000108913 0.000016023 19 8 -0.000657365 0.003459099 -0.000861091 ------------------------------------------------------------------- Cartesian Forces: Max 0.003459099 RMS 0.001013486 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 = 0.006869272 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 = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 6.37160 # 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 -2.639151 -1.127970 -0.149713 2 6 0 -1.473573 -1.399121 0.569467 3 6 0 -0.513951 -0.391876 0.741807 4 6 0 -0.749752 0.895567 0.215188 5 6 0 -1.942004 1.171809 -0.462362 6 6 0 -2.877493 0.154054 -0.659743 7 1 0 0.955356 -1.717149 1.634260 8 1 0 -3.364482 -1.922369 -0.322614 9 1 0 -1.294362 -2.397802 0.962657 10 6 0 0.827210 -0.670571 1.312924 11 6 0 0.373057 1.883858 0.267101 12 1 0 -2.125740 2.167404 -0.863289 13 1 0 -3.787576 0.353849 -1.222376 14 1 0 0.630077 2.187684 1.300103 15 8 0 1.560586 1.316878 -0.320321 16 16 0 2.004407 -0.287581 -0.065463 17 1 0 0.198040 2.789594 -0.346023 18 1 0 1.064929 -0.043566 2.187514 19 8 0 1.668380 -1.218295 -1.135099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396178 0.000000 3 C 2.419322 1.401826 0.000000 4 C 2.792434 2.432082 1.410830 0.000000 5 C 2.423375 2.809586 2.436077 1.398874 0.000000 6 C 1.400187 2.427818 2.801556 2.417153 1.396397 7 H 4.055881 2.671072 2.170641 3.427455 4.597456 8 H 1.089527 2.155257 3.406013 3.881599 3.408359 9 H 2.158308 1.088154 2.163690 3.420758 3.897722 10 C 3.790011 2.525296 1.484102 2.478835 3.770219 11 C 4.279982 3.778812 2.488191 1.496701 2.529553 12 H 3.410612 3.898488 3.424049 2.161949 1.088904 13 H 2.159925 3.411482 3.889825 3.404178 2.157039 14 H 4.876821 4.221889 2.876566 2.179573 3.279312 15 O 4.862528 4.168272 2.889924 2.408720 3.508469 16 S 4.719744 3.706076 2.646637 3.010647 4.226287 17 H 4.841023 4.601928 3.436868 2.191029 2.685247 18 H 4.512070 3.301454 2.168929 2.839913 4.188153 19 O 4.419725 3.579122 2.994714 3.484114 4.381785 6 7 8 9 10 6 C 0.000000 7 H 4.842994 0.000000 8 H 2.159247 4.746838 0.000000 9 H 3.413276 2.444498 2.482610 0.000000 10 C 4.277412 1.102272 4.670360 2.758094 0.000000 11 C 3.797017 3.895568 5.366967 4.647225 2.797340 12 H 2.158737 5.551635 4.307326 4.986619 4.637879 13 H 1.088451 5.911414 2.483899 4.308372 5.364088 14 H 4.503299 3.932581 5.956698 4.984378 2.865074 15 O 4.600425 3.659510 5.894830 4.857531 2.674937 16 S 4.937728 2.456263 5.618151 4.048696 1.852680 17 H 4.062438 4.980541 5.907175 5.554186 3.888535 18 H 4.867096 1.766063 5.426815 3.550909 1.102068 19 O 4.772240 2.902862 5.146412 3.817022 2.645825 11 12 13 14 15 11 C 0.000000 12 H 2.757202 0.000000 13 H 4.676573 2.485885 0.000000 14 H 1.107007 3.503599 5.407542 0.000000 15 O 1.441095 3.821937 5.508535 2.061534 0.000000 16 S 2.736247 4.870481 5.941123 3.143325 1.684108 17 H 1.107660 2.460617 4.752472 1.805182 2.006510 18 H 2.807425 4.937221 5.944081 2.440302 2.895811 19 O 3.642441 5.092365 5.678619 4.313813 2.665068 16 17 18 19 16 S 0.000000 17 H 3.579201 0.000000 18 H 2.453175 3.898346 0.000000 19 O 1.457142 4.341396 3.575458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8414569 0.8483408 0.7013531 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3141884150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000557 -0.000123 -0.000089 Rot= 1.000000 0.000152 -0.000076 0.000032 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.732449015108E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=5.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.48D-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 -0.001393048 0.000163347 0.001379216 2 6 -0.000559367 -0.000270922 -0.000192450 3 6 -0.000007047 -0.000661964 -0.001184929 4 6 0.000369464 -0.000789006 -0.001727477 5 6 -0.000185266 -0.000535932 -0.000639665 6 6 -0.001263504 0.000173894 0.001308069 7 1 -0.000038010 -0.000060004 -0.000050117 8 1 -0.000161740 0.000064825 0.000235475 9 1 -0.000047310 -0.000024143 -0.000020408 10 6 -0.000320011 -0.000625074 -0.000335495 11 6 0.000104092 -0.000344299 -0.001762437 12 1 0.000001619 -0.000058825 -0.000088973 13 1 -0.000143358 0.000054823 0.000243719 14 1 -0.000157570 0.000088094 -0.000200025 15 8 0.002114333 0.000259077 0.001513358 16 16 0.001999323 -0.000216945 0.002666000 17 1 0.000038739 -0.000138711 -0.000257743 18 1 -0.000117335 -0.000085670 0.000002167 19 8 -0.000234003 0.003007437 -0.000888286 ------------------------------------------------------------------- Cartesian Forces: Max 0.003007437 RMS 0.000898615 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 = 0.008228043 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 = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.63728 # 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 -2.648394 -1.126792 -0.140548 2 6 0 -1.477285 -1.400830 0.568684 3 6 0 -0.514050 -0.395951 0.734173 4 6 0 -0.747408 0.890463 0.203956 5 6 0 -1.943134 1.168574 -0.466661 6 6 0 -2.885849 0.154953 -0.651317 7 1 0 0.952266 -1.721864 1.630418 8 1 0 -3.378701 -1.918494 -0.304506 9 1 0 -1.298236 -2.399566 0.961803 10 6 0 0.825058 -0.674657 1.310459 11 6 0 0.373293 1.881625 0.255596 12 1 0 -2.125544 2.163251 -0.870548 13 1 0 -3.800756 0.357894 -1.204919 14 1 0 0.617830 2.196196 1.288657 15 8 0 1.571222 1.318019 -0.312271 16 16 0 2.009260 -0.288062 -0.059148 17 1 0 0.199905 2.780985 -0.367622 18 1 0 1.056402 -0.049401 2.188173 19 8 0 1.667977 -1.204151 -1.139970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396281 0.000000 3 C 2.419646 1.401781 0.000000 4 C 2.793161 2.432236 1.410832 0.000000 5 C 2.423312 2.809055 2.435574 1.398869 0.000000 6 C 1.400050 2.427532 2.801518 2.417726 1.396508 7 H 4.056498 2.670779 2.170572 3.427526 4.597359 8 H 1.089506 2.155416 3.406349 3.882329 3.408392 9 H 2.158254 1.088153 2.163617 3.420824 3.897182 10 C 3.791399 2.525538 1.484249 2.479233 3.770748 11 C 4.282299 3.781160 2.490736 1.497009 2.529018 12 H 3.410374 3.897986 3.423675 2.161899 1.088935 13 H 2.159888 3.411347 3.889832 3.404628 2.157078 14 H 4.873714 4.224508 2.882331 2.178391 3.270426 15 O 4.879728 4.178710 2.895013 2.413574 3.520919 16 S 4.733268 3.713276 2.647280 3.009545 4.231935 17 H 4.840980 4.601871 3.437529 2.190474 2.683710 18 H 4.506575 3.296767 2.168071 2.841512 4.186744 19 O 4.431239 3.584808 2.987782 3.468087 4.373018 6 7 8 9 10 6 C 0.000000 7 H 4.843540 0.000000 8 H 2.159251 4.747617 0.000000 9 H 3.412952 2.443580 2.482600 0.000000 10 C 4.278743 1.102360 4.671919 2.757761 0.000000 11 C 3.798143 3.900061 5.369550 4.649875 2.802036 12 H 2.158561 5.551743 4.307139 4.986106 4.638595 13 H 1.088446 5.912338 2.484113 4.308234 5.365765 14 H 4.495101 3.947130 5.953243 4.989907 2.878405 15 O 4.618783 3.660332 5.914120 4.865952 2.675962 16 S 4.950658 2.455128 5.634592 4.054666 1.851381 17 H 4.061823 4.983358 5.907242 5.554270 3.892073 18 H 4.862695 1.766087 5.420064 3.545642 1.102201 19 O 4.777370 2.907803 5.165001 3.826864 2.644897 11 12 13 14 15 11 C 0.000000 12 H 2.755304 0.000000 13 H 4.677343 2.485448 0.000000 14 H 1.107234 3.491325 5.396404 0.000000 15 O 1.440542 3.833037 5.529630 2.059884 0.000000 16 S 2.735506 4.874824 5.957041 3.150269 1.683878 17 H 1.107841 2.458098 4.751602 1.805519 2.005952 18 H 2.816088 4.937244 5.938934 2.458492 2.896048 19 O 3.625717 5.079643 5.687815 4.308526 2.656273 16 17 18 19 16 S 0.000000 17 H 3.576028 0.000000 18 H 2.452621 3.908550 0.000000 19 O 1.457350 4.316603 3.575473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8494438 0.8454810 0.6993842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2648275251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000570 -0.000109 -0.000099 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.736991674051E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-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=5.65D-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=2.13D-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=7.37D-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=5.88D-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 -0.001275542 0.000168591 0.001309993 2 6 -0.000559687 -0.000193513 -0.000074835 3 6 -0.000044735 -0.000563863 -0.001048375 4 6 0.000291089 -0.000691953 -0.001559768 5 6 -0.000198680 -0.000494018 -0.000618839 6 6 -0.001127409 0.000153748 0.001154534 7 1 -0.000036047 -0.000052655 -0.000047585 8 1 -0.000144112 0.000063257 0.000221767 9 1 -0.000048952 -0.000015290 -0.000003315 10 6 -0.000300208 -0.000558176 -0.000372884 11 6 0.000057443 -0.000290387 -0.001585723 12 1 -0.000001321 -0.000056264 -0.000086870 13 1 -0.000123728 0.000047239 0.000213970 14 1 -0.000155654 0.000083549 -0.000196710 15 8 0.001897621 0.000256350 0.001664239 16 16 0.001736690 -0.000246138 0.002150384 17 1 0.000041803 -0.000137876 -0.000234807 18 1 -0.000098968 -0.000072642 -0.000007339 19 8 0.000090397 0.002600042 -0.000877836 ------------------------------------------------------------------- Cartesian Forces: Max 0.002600042 RMS 0.000801034 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 = 0.009846813 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 = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 6.90297 # 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 -2.657753 -1.125443 -0.130937 2 6 0 -1.481395 -1.402191 0.568633 3 6 0 -0.514380 -0.399781 0.726708 4 6 0 -0.745361 0.885496 0.192755 5 6 0 -1.944427 1.165307 -0.471232 6 6 0 -2.894096 0.155813 -0.643132 7 1 0 0.949036 -1.726563 1.626202 8 1 0 -3.392989 -1.914403 -0.285689 9 1 0 -1.302699 -2.400786 0.962270 10 6 0 0.822853 -0.678781 1.307486 11 6 0 0.373189 1.879523 0.244139 12 1 0 -2.125507 2.158947 -0.878338 13 1 0 -3.813504 0.361708 -1.188107 14 1 0 0.604566 2.205415 1.276971 15 8 0 1.581810 1.319238 -0.302759 16 16 0 2.013941 -0.288635 -0.053500 17 1 0 0.201973 2.771990 -0.389802 18 1 0 1.048434 -0.055125 2.188034 19 8 0 1.669132 -1.190647 -1.145199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396354 0.000000 3 C 2.419956 1.401760 0.000000 4 C 2.793903 2.432395 1.410814 0.000000 5 C 2.423255 2.808516 2.435076 1.398904 0.000000 6 C 1.399934 2.427235 2.801462 2.418307 1.396603 7 H 4.056822 2.670330 2.170490 3.427623 4.597202 8 H 1.089486 2.155555 3.406673 3.883076 3.408427 9 H 2.158188 1.088153 2.163552 3.420882 3.896635 10 C 3.792517 2.525626 1.484364 2.479694 3.771251 11 C 4.284520 3.783441 2.493167 1.497292 2.528478 12 H 3.410148 3.897475 3.423301 2.161879 1.088966 13 H 2.159858 3.411188 3.889808 3.405091 2.157112 14 H 4.870271 4.227032 2.888231 2.177157 3.261196 15 O 4.896926 4.189120 2.899801 2.418551 3.533614 16 S 4.746680 3.720810 2.648298 3.008815 4.237584 17 H 4.840973 4.601751 3.438006 2.189902 2.682367 18 H 4.501003 3.291973 2.167176 2.843168 4.185495 19 O 4.444650 3.592742 2.982823 3.454022 4.366069 6 7 8 9 10 6 C 0.000000 7 H 4.843849 0.000000 8 H 2.159271 4.748030 0.000000 9 H 3.412632 2.442476 2.482597 0.000000 10 C 4.279855 1.102429 4.673146 2.757253 0.000000 11 C 3.799155 3.904556 5.372029 4.652458 2.806747 12 H 2.158379 5.551822 4.306963 4.985582 4.639327 13 H 1.088441 5.912952 2.484325 4.308090 5.367160 14 H 4.486457 3.962458 5.949391 4.995376 2.892606 15 O 4.637149 3.660355 5.933410 4.874349 2.676003 16 S 4.963267 2.454192 5.650834 4.061166 1.850186 17 H 4.061305 4.985915 5.907357 5.554255 3.895394 18 H 4.858347 1.766138 5.413175 3.540120 1.102361 19 O 4.784148 2.913144 5.185331 3.838964 2.644591 11 12 13 14 15 11 C 0.000000 12 H 2.753455 0.000000 13 H 4.677980 2.485028 0.000000 14 H 1.107467 3.478622 5.384720 0.000000 15 O 1.440064 3.844555 5.550687 2.058122 0.000000 16 S 2.735246 4.879144 5.972386 3.158604 1.683486 17 H 1.108013 2.455942 4.750875 1.805885 2.005496 18 H 2.824455 4.937474 5.933846 2.477316 2.894377 19 O 3.610496 5.068558 5.698329 4.305049 2.648935 16 17 18 19 16 S 0.000000 17 H 3.572639 0.000000 18 H 2.451777 3.918458 0.000000 19 O 1.457506 4.292514 3.575629 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8571516 0.8424803 0.6973108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2023450245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000578 -0.000101 -0.000111 Rot= 1.000000 0.000187 -0.000076 0.000031 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741097371748E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=7.62D-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=3.80D-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 -0.001166246 0.000175399 0.001237873 2 6 -0.000554992 -0.000128170 0.000024465 3 6 -0.000071623 -0.000485341 -0.000926601 4 6 0.000230485 -0.000610269 -0.001400652 5 6 -0.000200234 -0.000454249 -0.000591990 6 6 -0.000997519 0.000137846 0.001009735 7 1 -0.000033688 -0.000048745 -0.000048901 8 1 -0.000128206 0.000062409 0.000208039 9 1 -0.000050237 -0.000007688 0.000011121 10 6 -0.000276199 -0.000518735 -0.000403226 11 6 0.000023914 -0.000244690 -0.001427778 12 1 -0.000002874 -0.000053442 -0.000083558 13 1 -0.000106175 0.000040988 0.000185534 14 1 -0.000150619 0.000077833 -0.000194205 15 8 0.001675832 0.000253816 0.001738593 16 16 0.001517932 -0.000238158 0.001729701 17 1 0.000044020 -0.000136822 -0.000212083 18 1 -0.000083186 -0.000066170 -0.000013369 19 8 0.000329615 0.002244188 -0.000842696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244188 RMS 0.000717559 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 = 0.011686697 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 7.16870 # 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 -2.667192 -1.123897 -0.120941 2 6 0 -1.485895 -1.403207 0.569316 3 6 0 -0.514909 -0.403412 0.719444 4 6 0 -0.743571 0.880644 0.181673 5 6 0 -1.945814 1.162019 -0.476033 6 6 0 -2.902158 0.156653 -0.635268 7 1 0 0.945714 -1.731470 1.621331 8 1 0 -3.407314 -1.910050 -0.266268 9 1 0 -1.307776 -2.401471 0.964061 10 6 0 0.820636 -0.683072 1.304006 11 6 0 0.372783 1.877537 0.232753 12 1 0 -2.125538 2.154524 -0.886576 13 1 0 -3.825705 0.365318 -1.172119 14 1 0 0.590503 2.215238 1.265009 15 8 0 1.592181 1.320532 -0.292037 16 16 0 2.018472 -0.289219 -0.048465 17 1 0 0.204211 2.762631 -0.412413 18 1 0 1.041029 -0.061099 2.187279 19 8 0 1.671688 -1.177784 -1.150672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396399 0.000000 3 C 2.420262 1.401764 0.000000 4 C 2.794651 2.432547 1.410774 0.000000 5 C 2.423198 2.807965 2.434590 1.398977 0.000000 6 C 1.399839 2.426929 2.801405 2.418894 1.396678 7 H 4.056815 2.669685 2.170382 3.427746 4.596972 8 H 1.089466 2.155676 3.406991 3.883831 3.408459 9 H 2.158109 1.088154 2.163495 3.420926 3.896078 10 C 3.793382 2.525559 1.484454 2.480239 3.771756 11 C 4.286625 3.785663 2.495515 1.497549 2.527891 12 H 3.409932 3.896950 3.422932 2.161887 1.088996 13 H 2.159836 3.411010 3.889772 3.405563 2.157142 14 H 4.866545 4.229488 2.894289 2.175894 3.251677 15 O 4.913937 4.199433 2.904292 2.423560 3.546321 16 S 4.759977 3.728701 2.649668 3.008392 4.243167 17 H 4.840973 4.601572 3.438323 2.189317 2.681159 18 H 4.495367 3.287005 2.166255 2.845019 4.184553 19 O 4.459723 3.602708 2.979630 3.441765 4.360750 6 7 8 9 10 6 C 0.000000 7 H 4.843900 0.000000 8 H 2.159306 4.748028 0.000000 9 H 3.412316 2.441131 2.482592 0.000000 10 C 4.280784 1.102488 4.674055 2.756555 0.000000 11 C 3.800018 3.909135 5.374380 4.654997 2.811561 12 H 2.158190 5.551859 4.306796 4.985046 4.640101 13 H 1.088435 5.913233 2.484535 4.307941 5.368315 14 H 4.477444 3.978649 5.945196 5.000804 2.907694 15 O 4.655267 3.659729 5.952502 4.882709 2.675269 16 S 4.975513 2.453389 5.666893 4.068260 1.849083 17 H 4.060827 4.988276 5.907488 5.554164 3.898583 18 H 4.854164 1.766217 5.406132 3.534188 1.102540 19 O 4.792330 2.918494 5.207172 3.853143 2.644707 11 12 13 14 15 11 C 0.000000 12 H 2.751586 0.000000 13 H 4.678437 2.484626 0.000000 14 H 1.107700 3.465528 5.372588 0.000000 15 O 1.439649 3.856223 5.571398 2.056271 0.000000 16 S 2.735362 4.883352 5.987105 3.168061 1.682959 17 H 1.108173 2.454048 4.750209 1.806269 2.005144 18 H 2.832850 4.938088 5.928954 2.497052 2.891311 19 O 3.596666 5.058947 5.709900 4.303147 2.642945 16 17 18 19 16 S 0.000000 17 H 3.569004 0.000000 18 H 2.450710 3.928374 0.000000 19 O 1.457624 4.269120 3.575840 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645699 0.8393780 0.6951604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1287233028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.744817814241E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-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 -0.001064722 0.000182656 0.001162603 2 6 -0.000544953 -0.000074910 0.000104344 3 6 -0.000090651 -0.000423469 -0.000816478 4 6 0.000184216 -0.000542117 -0.001250624 5 6 -0.000192402 -0.000417234 -0.000561031 6 6 -0.000876544 0.000125806 0.000876842 7 1 -0.000030981 -0.000046732 -0.000051815 8 1 -0.000113819 0.000061975 0.000194143 9 1 -0.000050952 -0.000001362 0.000022522 10 6 -0.000250502 -0.000495040 -0.000423089 11 6 0.000002218 -0.000208217 -0.001286267 12 1 -0.000003205 -0.000050576 -0.000079532 13 1 -0.000090721 0.000035977 0.000159286 14 1 -0.000142917 0.000071036 -0.000191690 15 8 0.001457174 0.000248053 0.001747346 16 16 0.001334756 -0.000208188 0.001393073 17 1 0.000045487 -0.000135346 -0.000189825 18 1 -0.000069834 -0.000063548 -0.000016811 19 8 0.000498350 0.001941234 -0.000792997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941234 RMS 0.000645171 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 = 0.000000029 at pt 73 Maximum DWI gradient std dev = 0.013700460 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 7.43445 # 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 -2.676681 -1.122136 -0.110622 2 6 0 -1.490766 -1.403899 0.570704 3 6 0 -0.515613 -0.406896 0.712410 4 6 0 -0.741999 0.875875 0.170780 5 6 0 -1.947232 1.158716 -0.481024 6 6 0 -2.909985 0.157498 -0.627769 7 1 0 0.942349 -1.736739 1.615639 8 1 0 -3.421648 -1.905394 -0.246352 9 1 0 -1.313468 -2.401653 0.967114 10 6 0 0.818436 -0.687620 1.300050 11 6 0 0.372124 1.875631 0.221445 12 1 0 -2.125541 2.150000 -0.895198 13 1 0 -3.837294 0.368770 -1.157050 14 1 0 0.575868 2.225544 1.252735 15 8 0 1.602200 1.321881 -0.280368 16 16 0 2.022875 -0.289754 -0.043963 17 1 0 0.206595 2.752922 -0.435323 18 1 0 1.034164 -0.067584 2.186070 19 8 0 1.675478 -1.165501 -1.156306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420571 1.401792 0.000000 4 C 2.795394 2.432687 1.410715 0.000000 5 C 2.423134 2.807399 2.434123 1.399083 0.000000 6 C 1.399762 2.426619 2.801363 2.419485 1.396734 7 H 4.056488 2.668843 2.170244 3.427885 4.596665 8 H 1.089446 2.155779 3.407310 3.884582 3.408482 9 H 2.158015 1.088158 2.163447 3.420953 3.895509 10 C 3.794027 2.525355 1.484525 2.480872 3.772281 11 C 4.288600 3.787831 2.497810 1.497781 2.527220 12 H 3.409720 3.896410 3.422570 2.161918 1.089027 13 H 2.159823 3.410819 3.889744 3.406045 2.157166 14 H 4.862589 4.231902 2.900520 2.174627 3.241924 15 O 4.930603 4.209589 2.908506 2.428522 3.558841 16 S 4.773168 3.736952 2.651367 3.008212 4.248628 17 H 4.840949 4.601336 3.438506 2.188720 2.680028 18 H 4.489682 3.281831 2.165321 2.847150 4.184008 19 O 4.476228 3.614485 2.977996 3.431117 4.356835 6 7 8 9 10 6 C 0.000000 7 H 4.843706 0.000000 8 H 2.159352 4.747623 0.000000 9 H 3.412004 2.439550 2.482579 0.000000 10 C 4.281569 1.102543 4.674682 2.755679 0.000000 11 C 3.800709 3.913841 5.376588 4.657510 2.816530 12 H 2.157994 5.551846 4.306637 4.984498 4.640927 13 H 1.088429 5.913202 2.484745 4.307786 5.369277 14 H 4.468140 3.995709 5.940710 5.006207 2.923628 15 O 4.672931 3.658606 5.971223 4.891015 2.673967 16 S 4.987381 2.452668 5.682789 4.075976 1.848064 17 H 4.060337 4.990474 5.907603 5.554013 3.901692 18 H 4.850222 1.766323 5.398933 3.527762 1.102730 19 O 4.801681 2.923606 5.230311 3.869209 2.645104 11 12 13 14 15 11 C 0.000000 12 H 2.749636 0.000000 13 H 4.678684 2.484240 0.000000 14 H 1.107930 3.452091 5.360100 0.000000 15 O 1.439285 3.867796 5.591519 2.054353 0.000000 16 S 2.735748 4.887368 6.001184 3.178361 1.682327 17 H 1.108325 2.452317 4.749539 1.806663 2.004894 18 H 2.841502 4.939193 5.924353 2.517853 2.887316 19 O 3.584050 5.050591 5.722293 4.302534 2.638125 16 17 18 19 16 S 0.000000 17 H 3.565097 0.000000 18 H 2.449481 3.938505 0.000000 19 O 1.457712 4.246347 3.576057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8717103 0.8362069 0.6929594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0460375288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000580 -0.000102 -0.000140 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748193240270E-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=7.37D-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 -0.000969831 0.000189169 0.001084694 2 6 -0.000529344 -0.000032765 0.000165254 3 6 -0.000103615 -0.000374649 -0.000716553 4 6 0.000149110 -0.000484973 -0.001110437 5 6 -0.000178387 -0.000382920 -0.000527090 6 6 -0.000765686 0.000116859 0.000757418 7 1 -0.000028089 -0.000045495 -0.000054901 8 1 -0.000100695 0.000061685 0.000180091 9 1 -0.000050943 0.000003775 0.000030918 10 6 -0.000224880 -0.000478958 -0.000431583 11 6 -0.000009786 -0.000180128 -0.001159005 12 1 -0.000002684 -0.000047759 -0.000075021 13 1 -0.000077218 0.000031985 0.000135709 14 1 -0.000133196 0.000063435 -0.000188643 15 8 0.001248066 0.000237909 0.001703711 16 16 0.001179088 -0.000168640 0.001127992 17 1 0.000046305 -0.000133286 -0.000168309 18 1 -0.000058675 -0.000062914 -0.000018465 19 8 0.000610459 0.001687671 -0.000735781 ------------------------------------------------------------------- Cartesian Forces: Max 0.001703711 RMS 0.000581305 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 = 0.015852127 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 = 0.26577 NET REACTION COORDINATE UP TO THIS POINT = 7.70022 # 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 -2.686195 -1.120145 -0.100039 2 6 0 -1.495982 -1.404292 0.572751 3 6 0 -0.516470 -0.410279 0.705627 4 6 0 -0.740604 0.871161 0.160127 5 6 0 -1.948627 1.155401 -0.486169 6 6 0 -2.917549 0.158370 -0.620651 7 1 0 0.938980 -1.742462 1.609046 8 1 0 -3.435971 -1.900407 -0.226048 9 1 0 -1.319749 -2.401377 0.971330 10 6 0 0.816271 -0.692482 1.295666 11 6 0 0.371265 1.873768 0.210212 12 1 0 -2.125438 2.145389 -0.904148 13 1 0 -3.848250 0.372111 -1.142931 14 1 0 0.560863 2.236213 1.240114 15 8 0 1.611765 1.323256 -0.268005 16 16 0 2.027173 -0.290203 -0.039905 17 1 0 0.209113 2.742867 -0.458424 18 1 0 1.027794 -0.074746 2.184547 19 8 0 1.680341 -1.153701 -1.162045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420891 1.401843 0.000000 4 C 2.796124 2.432806 1.410636 0.000000 5 C 2.423058 2.806818 2.433681 1.399218 0.000000 6 C 1.399700 2.426308 2.801348 2.420077 1.396770 7 H 4.055877 2.667828 2.170072 3.428031 4.596282 8 H 1.089427 2.155867 3.407636 3.885321 3.408492 9 H 2.157906 1.088164 2.163406 3.420959 3.894927 10 C 3.794490 2.525034 1.484582 2.481590 3.772833 11 C 4.290435 3.789951 2.500076 1.497993 2.526440 12 H 3.409509 3.895855 3.422220 2.161967 1.089057 13 H 2.159821 3.410621 3.889738 3.406534 2.157185 14 H 4.858449 4.234296 2.906930 2.173374 3.231988 15 O 4.946805 4.219536 2.912471 2.433378 3.571017 16 S 4.786257 3.745553 2.653367 3.008217 4.253929 17 H 4.840878 4.601043 3.438577 2.188116 2.678929 18 H 4.483960 3.276435 2.164379 2.849605 4.183906 19 O 4.493954 3.627857 2.977727 3.421868 4.354098 6 7 8 9 10 6 C 0.000000 7 H 4.843296 0.000000 8 H 2.159406 4.746862 0.000000 9 H 3.411696 2.437767 2.482554 0.000000 10 C 4.282246 1.102598 4.675067 2.754650 0.000000 11 C 3.801213 3.918693 5.378640 4.660010 2.821680 12 H 2.157790 5.551773 4.306481 4.983937 4.641804 13 H 1.088424 5.912898 2.484952 4.307627 5.370090 14 H 4.458613 4.013594 5.935986 5.011605 2.940335 15 O 4.689990 3.657128 5.989441 4.899247 2.672279 16 S 4.998876 2.451992 5.698539 4.084304 1.847122 17 H 4.059797 4.992526 5.907675 5.553815 3.904753 18 H 4.846566 1.766456 5.391586 3.520805 1.102928 19 O 4.811988 2.928345 5.254551 3.886969 2.645691 11 12 13 14 15 11 C 0.000000 12 H 2.747563 0.000000 13 H 4.678705 2.483871 0.000000 14 H 1.108157 3.438360 5.347341 0.000000 15 O 1.438957 3.879081 5.610877 2.052391 0.000000 16 S 2.736304 4.891135 6.014642 3.189246 1.681619 17 H 1.108468 2.450668 4.748813 1.807058 2.004742 18 H 2.850567 4.940840 5.920101 2.539785 2.882784 19 O 3.572441 5.043259 5.735311 4.302919 2.634260 16 17 18 19 16 S 0.000000 17 H 3.560901 0.000000 18 H 2.448136 3.948984 0.000000 19 O 1.457778 4.224078 3.576261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8785972 0.8329935 0.6907309 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9562707672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000213 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751254958985E-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=2.35D-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 -0.000880452 0.000193943 0.001004882 2 6 -0.000508122 -0.000000256 0.000208637 3 6 -0.000111774 -0.000335428 -0.000626066 4 6 0.000122319 -0.000436129 -0.000980690 5 6 -0.000161208 -0.000350939 -0.000490805 6 6 -0.000665336 0.000109979 0.000651845 7 1 -0.000025194 -0.000044286 -0.000057367 8 1 -0.000088587 0.000061298 0.000165957 9 1 -0.000050124 0.000007851 0.000036561 10 6 -0.000200411 -0.000465137 -0.000429488 11 6 -0.000014408 -0.000158722 -0.001044120 12 1 -0.000001719 -0.000045017 -0.000070126 13 1 -0.000065467 0.000028754 0.000114975 14 1 -0.000122149 0.000055359 -0.000184862 15 8 0.001053247 0.000223718 0.001621489 16 16 0.001044248 -0.000128212 0.000921285 17 1 0.000046590 -0.000130603 -0.000147769 18 1 -0.000049416 -0.000063058 -0.000018986 19 8 0.000677963 0.001476885 -0.000675352 ------------------------------------------------------------------- Cartesian Forces: Max 0.001621489 RMS 0.000523984 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 = 0.018132415 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.96601 # 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 -2.695711 -1.117919 -0.089245 2 6 0 -1.501508 -1.404417 0.575393 3 6 0 -0.517462 -0.413602 0.699105 4 6 0 -0.739354 0.866475 0.149746 5 6 0 -1.949965 1.152076 -0.491431 6 6 0 -2.924840 0.159286 -0.613907 7 1 0 0.935631 -1.748690 1.601536 8 1 0 -3.450257 -1.895072 -0.205452 9 1 0 -1.326576 -2.400690 0.976585 10 6 0 0.814150 -0.697688 1.290906 11 6 0 0.370255 1.871910 0.199039 12 1 0 -2.125176 2.140701 -0.913371 13 1 0 -3.858581 0.375386 -1.129740 14 1 0 0.545662 2.247146 1.227111 15 8 0 1.620814 1.324627 -0.255168 16 16 0 2.031381 -0.290547 -0.036204 17 1 0 0.211757 2.732464 -0.481642 18 1 0 1.021867 -0.082682 2.182823 19 8 0 1.686134 -1.142276 -1.167852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421225 1.401915 0.000000 4 C 2.796832 2.432900 1.410542 0.000000 5 C 2.422966 2.806222 2.433267 1.399377 0.000000 6 C 1.399651 2.426000 2.801370 2.420668 1.396787 7 H 4.055029 2.666672 2.169867 3.428171 4.595826 8 H 1.089409 2.155942 3.407971 3.886040 3.408485 9 H 2.157783 1.088171 2.163373 3.420945 3.894333 10 C 3.794803 2.524617 1.484629 2.482383 3.773418 11 C 4.292124 3.792025 2.502333 1.498186 2.525536 12 H 3.409296 3.895285 3.421884 2.162030 1.089088 13 H 2.159828 3.410422 3.889763 3.407027 2.157198 14 H 4.854168 4.236691 2.913520 2.172149 3.221912 15 O 4.962454 4.229232 2.916213 2.438084 3.582745 16 S 4.799246 3.754472 2.655640 3.008364 4.259051 17 H 4.840743 4.600694 3.438554 2.187505 2.677828 18 H 4.478213 3.270815 2.163437 2.852403 4.184262 19 O 4.512710 3.642620 2.978646 3.413816 4.352334 6 7 8 9 10 6 C 0.000000 7 H 4.842706 0.000000 8 H 2.159464 4.745803 0.000000 9 H 3.411392 2.435826 2.482516 0.000000 10 C 4.282845 1.102657 4.675252 2.753492 0.000000 11 C 3.801528 3.923696 5.380528 4.662502 2.827022 12 H 2.157579 5.551636 4.306327 4.983366 4.642729 13 H 1.088419 5.912364 2.485159 4.307465 5.370795 14 H 4.448920 4.032242 5.931068 5.017013 2.957736 15 O 4.706346 3.655421 6.007054 4.907374 2.670358 16 S 5.010012 2.451334 5.714150 4.093205 1.846250 17 H 4.059185 4.994434 5.907683 5.553573 3.907781 18 H 4.843216 1.766611 5.384098 3.513311 1.103130 19 O 4.823070 2.932661 5.279719 3.906231 2.646414 11 12 13 14 15 11 C 0.000000 12 H 2.745338 0.000000 13 H 4.678493 2.483515 0.000000 14 H 1.108378 3.424378 5.334378 0.000000 15 O 1.438653 3.889942 5.629362 2.050401 0.000000 16 S 2.736951 4.894626 6.027516 3.200502 1.680862 17 H 1.108604 2.449046 4.748000 1.807447 2.004680 18 H 2.860145 4.943049 5.916222 2.562860 2.878030 19 O 3.561636 5.036744 5.748793 4.304034 2.631135 16 17 18 19 16 S 0.000000 17 H 3.556410 0.000000 18 H 2.446714 3.959887 0.000000 19 O 1.457829 4.202177 3.576453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852613 0.8297588 0.6884935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8611914801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000569 -0.000117 -0.000171 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.754027865182E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=5.89D-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 -0.000795580 0.000196103 0.000924049 2 6 -0.000481723 0.000024151 0.000236369 3 6 -0.000115980 -0.000302719 -0.000544561 4 6 0.000101629 -0.000393296 -0.000861570 5 6 -0.000143470 -0.000320905 -0.000452671 6 6 -0.000575327 0.000104401 0.000559675 7 1 -0.000022423 -0.000042661 -0.000058845 8 1 -0.000077306 0.000060625 0.000151836 9 1 -0.000048480 0.000011005 0.000039794 10 6 -0.000177648 -0.000450277 -0.000418447 11 6 -0.000013762 -0.000142094 -0.000940112 12 1 -0.000000662 -0.000042330 -0.000064895 13 1 -0.000055273 0.000026056 0.000097043 14 1 -0.000110413 0.000047124 -0.000180396 15 8 0.000875782 0.000206614 0.001513661 16 16 0.000925201 -0.000092102 0.000760338 17 1 0.000046473 -0.000127389 -0.000128362 18 1 -0.000041750 -0.000063231 -0.000018871 19 8 0.000710711 0.001300927 -0.000614035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513661 RMS 0.000471793 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 = 0.000000041 at pt 73 Maximum DWI gradient std dev = 0.020570930 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 8.23181 # 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 -2.705206 -1.115461 -0.078292 2 6 0 -1.507300 -1.404301 0.578564 3 6 0 -0.518571 -0.416891 0.692844 4 6 0 -0.738222 0.861799 0.139651 5 6 0 -1.951227 1.148744 -0.496774 6 6 0 -2.931863 0.160261 -0.607514 7 1 0 0.932319 -1.755435 1.593131 8 1 0 -3.464479 -1.889388 -0.184658 9 1 0 -1.333886 -2.399640 0.982747 10 6 0 0.812074 -0.703248 1.285824 11 6 0 0.369137 1.870027 0.187900 12 1 0 -2.124733 2.135949 -0.922806 13 1 0 -3.868322 0.378629 -1.117422 14 1 0 0.530398 2.258272 1.213689 15 8 0 1.629314 1.325967 -0.242032 16 16 0 2.035513 -0.290784 -0.032778 17 1 0 0.214529 2.721706 -0.504943 18 1 0 1.016330 -0.091434 2.180982 19 8 0 1.692727 -1.131124 -1.173701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.421575 1.402007 0.000000 4 C 2.797514 2.432968 1.410432 0.000000 5 C 2.422857 2.805612 2.432881 1.399555 0.000000 6 C 1.399613 2.425698 2.801431 2.421254 1.396785 7 H 4.053987 2.665405 2.169630 3.428297 4.595301 8 H 1.089390 2.156007 3.408318 3.886732 3.408459 9 H 2.157646 1.088180 2.163348 3.420908 3.893728 10 C 3.794996 2.524122 1.484669 2.483244 3.774038 11 C 4.293668 3.794056 2.504594 1.498364 2.524503 12 H 3.409079 3.894702 3.421561 2.162103 1.089119 13 H 2.159846 3.410224 3.889826 3.407523 2.157205 14 H 4.849786 4.239108 2.920293 2.170965 3.211728 15 O 4.977494 4.238642 2.919753 2.442613 3.593963 16 S 4.812129 3.763667 2.658152 3.008618 4.263992 17 H 4.840531 4.600285 3.438448 2.186891 2.676709 18 H 4.472447 3.264977 2.162498 2.855545 4.185070 19 O 4.532326 3.658584 2.980597 3.406780 4.351371 6 7 8 9 10 6 C 0.000000 7 H 4.841965 0.000000 8 H 2.159525 4.744503 0.000000 9 H 3.411092 2.433773 2.482462 0.000000 10 C 4.283391 1.102721 4.675270 2.752226 0.000000 11 C 3.801655 3.928845 5.382250 4.664989 2.832556 12 H 2.157362 5.551430 4.306172 4.982784 4.643697 13 H 1.088415 5.911639 2.485364 4.307302 5.371420 14 H 4.439107 4.051587 5.926002 5.022453 2.975759 15 O 4.721946 3.653583 6.023996 4.915362 2.668321 16 S 5.020815 2.450678 5.729617 4.102611 1.845438 17 H 4.058485 4.996192 5.907611 5.553287 3.910782 18 H 4.840174 1.766784 5.376481 3.505296 1.103333 19 O 4.834778 2.936554 5.305652 3.926804 2.647242 11 12 13 14 15 11 C 0.000000 12 H 2.742950 0.000000 13 H 4.678054 2.483173 0.000000 14 H 1.108594 3.410175 5.321266 0.000000 15 O 1.438363 3.900307 5.646924 2.048397 0.000000 16 S 2.737628 4.897839 6.039853 3.211967 1.680080 17 H 1.108735 2.447421 4.747085 1.807828 2.004701 18 H 2.870290 4.945808 5.912720 2.587065 2.873286 19 O 3.551444 5.030876 5.762620 4.305652 2.628560 16 17 18 19 16 S 0.000000 17 H 3.551622 0.000000 18 H 2.445242 3.971252 0.000000 19 O 1.457868 4.180504 3.576642 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8917342 0.8265197 0.6862616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7623049975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000560 -0.000127 -0.000187 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756532496733E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=7.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.95D-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 -0.000714738 0.000195325 0.000842894 2 6 -0.000450506 0.000041953 0.000250604 3 6 -0.000116986 -0.000274467 -0.000471608 4 6 0.000085165 -0.000354478 -0.000753119 5 6 -0.000126689 -0.000292356 -0.000413024 6 6 -0.000495288 0.000099221 0.000480063 7 1 -0.000019854 -0.000040406 -0.000059225 8 1 -0.000066728 0.000059525 0.000137832 9 1 -0.000046057 0.000013357 0.000040993 10 6 -0.000156753 -0.000432566 -0.000400372 11 6 -0.000009536 -0.000128501 -0.000845821 12 1 0.000000239 -0.000039666 -0.000059375 13 1 -0.000046453 0.000023714 0.000081746 14 1 -0.000098515 0.000038983 -0.000175477 15 8 0.000717143 0.000188026 0.001391431 16 16 0.000818372 -0.000062740 0.000634072 17 1 0.000046093 -0.000123835 -0.000110156 18 1 -0.000035392 -0.000062995 -0.000018466 19 8 0.000716482 0.001151907 -0.000552992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001391431 RMS 0.000423766 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 = 0.023236003 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 8.49763 # 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 -2.714655 -1.112782 -0.067228 2 6 0 -1.513313 -1.403971 0.582190 3 6 0 -0.519780 -0.420166 0.686835 4 6 0 -0.737189 0.857124 0.129846 5 6 0 -1.952410 1.145413 -0.502157 6 6 0 -2.938630 0.161303 -0.601435 7 1 0 0.929046 -1.762682 1.583882 8 1 0 -3.478600 -1.883369 -0.163754 9 1 0 -1.341603 -2.398269 0.989675 10 6 0 0.810045 -0.709152 1.280467 11 6 0 0.367947 1.868098 0.176761 12 1 0 -2.124115 2.131146 -0.932387 13 1 0 -3.877519 0.381866 -1.105892 14 1 0 0.515166 2.269555 1.199800 15 8 0 1.637256 1.327254 -0.228726 16 16 0 2.039576 -0.290918 -0.029559 17 1 0 0.217438 2.710575 -0.528331 18 1 0 1.011135 -0.101004 2.179084 19 8 0 1.700003 -1.120158 -1.179569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396337 0.000000 3 C 2.421942 1.402117 0.000000 4 C 2.798167 2.433009 1.410309 0.000000 5 C 2.422731 2.804990 2.432522 1.399750 0.000000 6 C 1.399583 2.425402 2.801531 2.421834 1.396767 7 H 4.052788 2.664054 2.169365 3.428403 4.594710 8 H 1.089373 2.156062 3.408677 3.887395 3.408415 9 H 2.157497 1.088190 2.163330 3.420849 3.893113 10 C 3.795090 2.523561 1.484705 2.484166 3.774694 11 C 4.295068 3.796043 2.506868 1.498530 2.523343 12 H 3.408857 3.894107 3.421252 2.162183 1.089152 13 H 2.159872 3.410029 3.889927 3.408019 2.157208 14 H 4.845339 4.241576 2.927259 2.169828 3.201450 15 O 4.991892 4.247736 2.923104 2.446954 3.604654 16 S 4.824893 3.773082 2.660870 3.008959 4.268764 17 H 4.840232 4.599809 3.438264 2.186273 2.675566 18 H 4.466668 3.258932 2.161567 2.859024 4.186311 19 O 4.552644 3.675561 2.983437 3.400606 4.351071 6 7 8 9 10 6 C 0.000000 7 H 4.841100 0.000000 8 H 2.159587 4.743009 0.000000 9 H 3.410797 2.431646 2.482393 0.000000 10 C 4.283901 1.102791 4.675151 2.750867 0.000000 11 C 3.801603 3.934131 5.383806 4.667470 2.838280 12 H 2.157138 5.551153 4.306014 4.982193 4.644708 13 H 1.088411 5.910756 2.485568 4.307136 5.371991 14 H 4.429208 4.071579 5.920830 5.027955 2.994354 15 O 4.736780 3.651687 6.040224 4.923172 2.666250 16 S 5.031309 2.450012 5.744925 4.112437 1.844677 17 H 4.057696 4.997786 5.907447 5.552949 3.913753 18 H 4.837430 1.766969 5.368746 3.496784 1.103537 19 O 4.846988 2.940047 5.332195 3.948488 2.648156 11 12 13 14 15 11 C 0.000000 12 H 2.740397 0.000000 13 H 4.677399 2.482843 0.000000 14 H 1.108805 3.395759 5.308038 0.000000 15 O 1.438081 3.910153 5.663561 2.046388 0.000000 16 S 2.738295 4.900798 6.051705 3.223535 1.679289 17 H 1.108863 2.445786 4.746065 1.808197 2.004800 18 H 2.881032 4.949094 5.909583 2.612381 2.868710 19 O 3.541706 5.025531 5.776699 4.307597 2.626379 16 17 18 19 16 S 0.000000 17 H 3.546537 0.000000 18 H 2.443739 3.983092 0.000000 19 O 1.457900 4.158922 3.576837 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8980452 0.8232907 0.6840452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6608618847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000549 -0.000137 -0.000203 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758786509155E-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=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=6.01D-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=8.99D-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 -0.000637475 0.000191278 0.000762324 2 6 -0.000415428 0.000054300 0.000253357 3 6 -0.000115232 -0.000248919 -0.000406789 4 6 0.000071820 -0.000318478 -0.000654933 5 6 -0.000112034 -0.000265044 -0.000372370 6 6 -0.000424494 0.000094193 0.000411822 7 1 -0.000017514 -0.000037465 -0.000058541 8 1 -0.000056786 0.000057916 0.000124055 9 1 -0.000042944 0.000015002 0.000040518 10 6 -0.000137682 -0.000411233 -0.000377085 11 6 -0.000002976 -0.000116542 -0.000760354 12 1 0.000000838 -0.000036987 -0.000053624 13 1 -0.000038844 0.000021608 0.000068843 14 1 -0.000086844 0.000031096 -0.000170445 15 8 0.000577458 0.000169271 0.001263727 16 16 0.000721320 -0.000040675 0.000533414 17 1 0.000045587 -0.000120196 -0.000093120 18 1 -0.000030093 -0.000062124 -0.000017998 19 8 0.000701322 0.001022999 -0.000492802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001263727 RMS 0.000379257 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 = 0.026250740 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 8.76345 # 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 -2.724031 -1.109898 -0.056099 2 6 0 -1.519494 -1.403452 0.586191 3 6 0 -0.521074 -0.423432 0.681063 4 6 0 -0.736241 0.852449 0.120326 5 6 0 -1.953525 1.142090 -0.507536 6 6 0 -2.945161 0.162416 -0.595627 7 1 0 0.925814 -1.770400 1.573849 8 1 0 -3.492577 -1.877042 -0.142825 9 1 0 -1.349638 -2.396620 0.997226 10 6 0 0.808061 -0.715381 1.274876 11 6 0 0.366713 1.866109 0.165577 12 1 0 -2.123351 2.126312 -0.942034 13 1 0 -3.886230 0.385117 -1.095051 14 1 0 0.500025 2.280998 1.185383 15 8 0 1.644653 1.328472 -0.215330 16 16 0 2.043575 -0.290964 -0.026493 17 1 0 0.220499 2.699040 -0.551850 18 1 0 1.006238 -0.111362 2.177166 19 8 0 1.707855 -1.109314 -1.185435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396288 0.000000 3 C 2.422326 1.402242 0.000000 4 C 2.798792 2.433024 1.410175 0.000000 5 C 2.422587 2.804356 2.432189 1.399958 0.000000 6 C 1.399562 2.425112 2.801670 2.422408 1.396733 7 H 4.051464 2.662639 2.169072 3.428482 4.594057 8 H 1.089355 2.156110 3.409048 3.888027 3.408351 9 H 2.157337 1.088201 2.163319 3.420768 3.892487 10 C 3.795103 2.522943 1.484738 2.485144 3.775387 11 C 4.296330 3.797989 2.509161 1.498687 2.522060 12 H 3.408629 3.893501 3.420954 2.162270 1.089184 13 H 2.159907 3.409838 3.890065 3.408514 2.157205 14 H 4.840867 4.244132 2.934437 2.168744 3.191080 15 O 5.005637 4.256486 2.926271 2.451106 3.614831 16 S 4.837520 3.782654 2.663759 3.009373 4.273389 17 H 4.839839 4.599256 3.437999 2.185652 2.674404 18 H 4.460881 3.252694 2.160646 2.862823 4.187955 19 O 4.573512 3.693366 2.987034 3.395163 4.351330 6 7 8 9 10 6 C 0.000000 7 H 4.840130 0.000000 8 H 2.159649 4.741363 0.000000 9 H 3.410504 2.429471 2.482311 0.000000 10 C 4.284388 1.102867 4.674914 2.749422 0.000000 11 C 3.801383 3.939546 5.385203 4.669942 2.844191 12 H 2.156909 5.550805 4.305851 4.981594 4.645759 13 H 1.088407 5.909742 2.485771 4.306969 5.372524 14 H 4.419241 4.092191 5.915598 5.033564 3.013500 15 O 4.750863 3.649781 6.055717 4.930759 2.664195 16 S 5.041523 2.449329 5.760048 4.122582 1.843960 17 H 4.056819 4.999196 5.907179 5.552542 3.916686 18 H 4.834966 1.767163 5.360907 3.487809 1.103739 19 O 4.859602 2.943173 5.359191 3.971074 2.649140 11 12 13 14 15 11 C 0.000000 12 H 2.737686 0.000000 13 H 4.676542 2.482523 0.000000 14 H 1.109013 3.381114 5.294712 0.000000 15 O 1.437802 3.919502 5.679304 2.044377 0.000000 16 S 2.738927 4.903541 6.063125 3.235148 1.678503 17 H 1.108988 2.444155 4.744948 1.808555 2.004973 18 H 2.892383 4.952870 5.906788 2.638801 2.864391 19 O 3.532285 5.020623 5.790965 4.309738 2.624480 16 17 18 19 16 S 0.000000 17 H 3.541148 0.000000 18 H 2.442221 3.995407 0.000000 19 O 1.457926 4.137296 3.577046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042205 0.8200843 0.6818512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5579029714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760805668286E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.42D-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 -0.000563714 0.000184049 0.000683096 2 6 -0.000377356 0.000062175 0.000246662 3 6 -0.000111169 -0.000225133 -0.000349569 4 6 0.000060763 -0.000284408 -0.000566516 5 6 -0.000099836 -0.000238764 -0.000331207 6 6 -0.000362166 0.000089054 0.000353691 7 1 -0.000015401 -0.000033887 -0.000056897 8 1 -0.000047461 0.000055762 0.000110616 9 1 -0.000039267 0.000016017 0.000038709 10 6 -0.000120284 -0.000386221 -0.000350148 11 6 0.000005106 -0.000105217 -0.000682994 12 1 0.000001078 -0.000034258 -0.000047724 13 1 -0.000032287 0.000019667 0.000058067 14 1 -0.000075655 0.000023521 -0.000165693 15 8 0.000455803 0.000151433 0.001137089 16 16 0.000632423 -0.000025380 0.000451417 17 1 0.000045091 -0.000116769 -0.000077134 18 1 -0.000025650 -0.000060536 -0.000017591 19 8 0.000669982 0.000908895 -0.000433876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137089 RMS 0.000337842 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 = 0.029796072 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 9.02928 # 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 -2.733303 -1.106832 -0.044952 2 6 0 -1.525785 -1.402770 0.590488 3 6 0 -0.522433 -0.426690 0.675506 4 6 0 -0.735368 0.847776 0.111079 5 6 0 -1.954592 1.138790 -0.512865 6 6 0 -2.951481 0.163605 -0.590039 7 1 0 0.922619 -1.778542 1.563103 8 1 0 -3.506363 -1.870445 -0.121958 9 1 0 -1.357896 -2.394734 1.005253 10 6 0 0.806120 -0.721906 1.269087 11 6 0 0.365459 1.864055 0.154290 12 1 0 -2.122486 2.121471 -0.951660 13 1 0 -3.894519 0.388396 -1.084783 14 1 0 0.485004 2.292638 1.170355 15 8 0 1.651531 1.329609 -0.201884 16 16 0 2.047513 -0.290938 -0.023538 17 1 0 0.223739 2.687054 -0.575585 18 1 0 1.001600 -0.122461 2.175254 19 8 0 1.716178 -1.098547 -1.191273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396232 0.000000 3 C 2.422726 1.402383 0.000000 4 C 2.799390 2.433013 1.410030 0.000000 5 C 2.422426 2.803710 2.431878 1.400179 0.000000 6 C 1.399546 2.424826 2.801843 2.422976 1.396685 7 H 4.050037 2.661177 2.168757 3.428534 4.593344 8 H 1.089337 2.156151 3.409431 3.888630 3.408268 9 H 2.157167 1.088213 2.163314 3.420667 3.891852 10 C 3.795047 2.522272 1.484771 2.486176 3.776119 11 C 4.297464 3.799898 2.511480 1.498837 2.520664 12 H 3.408395 3.892885 3.420667 2.162362 1.089217 13 H 2.159948 3.409650 3.890238 3.409010 2.157197 14 H 4.836411 4.246829 2.941861 2.167718 3.180601 15 O 5.018729 4.264866 2.929252 2.455076 3.624534 16 S 4.849983 3.792315 2.666779 3.009854 4.277897 17 H 4.839343 4.598611 3.437644 2.185025 2.673234 18 H 4.455088 3.246283 2.159739 2.866922 4.189965 19 O 4.594780 3.711812 2.991260 3.390336 4.352065 6 7 8 9 10 6 C 0.000000 7 H 4.839070 0.000000 8 H 2.159710 4.739594 0.000000 9 H 3.410215 2.427269 2.482216 0.000000 10 C 4.284862 1.102949 4.674576 2.747895 0.000000 11 C 3.801006 3.945085 5.386447 4.672405 2.850289 12 H 2.156674 5.550388 4.305684 4.980985 4.646853 13 H 1.088404 5.908615 2.485972 4.306799 5.373033 14 H 4.409217 4.113425 5.910359 5.039344 3.033206 15 O 4.764236 3.647889 6.070469 4.938072 2.662177 16 S 5.051482 2.448629 5.774951 4.132938 1.843276 17 H 4.055863 5.000397 5.906795 5.552043 3.919565 18 H 4.832756 1.767363 5.352977 3.478412 1.103940 19 O 4.872530 2.945966 5.386482 3.994341 2.650177 11 12 13 14 15 11 C 0.000000 12 H 2.734824 0.000000 13 H 4.675499 2.482211 0.000000 14 H 1.109217 3.366192 5.281289 0.000000 15 O 1.437524 3.928412 5.694213 2.042364 0.000000 16 S 2.739511 4.906121 6.074164 3.246795 1.677730 17 H 1.109112 2.442558 4.743749 1.808903 2.005218 18 H 2.904344 4.957090 5.904304 2.666345 2.860367 19 O 3.523066 5.016102 5.805365 4.311985 2.622786 16 17 18 19 16 S 0.000000 17 H 3.535441 0.000000 18 H 2.440697 4.008186 0.000000 19 O 1.457951 4.115485 3.577271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9102821 0.8169123 0.6796845 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4543204852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762604538660E-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=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 -0.000493515 0.000173871 0.000605984 2 6 -0.000337329 0.000066357 0.000232465 3 6 -0.000105179 -0.000202546 -0.000299324 4 6 0.000051508 -0.000251792 -0.000487219 5 6 -0.000090034 -0.000213441 -0.000290126 6 6 -0.000307446 0.000083769 0.000304358 7 1 -0.000013496 -0.000029786 -0.000054427 8 1 -0.000038770 0.000053068 0.000097629 9 1 -0.000035174 0.000016464 0.000035882 10 6 -0.000104406 -0.000357952 -0.000320818 11 6 0.000014252 -0.000093901 -0.000613101 12 1 0.000000975 -0.000031458 -0.000041775 13 1 -0.000026637 0.000017852 0.000049136 14 1 -0.000065081 0.000016213 -0.000161627 15 8 0.000350541 0.000135295 0.001015861 16 16 0.000550652 -0.000015808 0.000383076 17 1 0.000044734 -0.000113860 -0.000061986 18 1 -0.000021903 -0.000058241 -0.000017298 19 8 0.000626306 0.000805896 -0.000376688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001015861 RMS 0.000299259 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 = 0.034147244 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.29511 # 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 -2.742438 -1.103612 -0.033834 2 6 0 -1.532127 -1.401949 0.594997 3 6 0 -0.523836 -0.429934 0.670139 4 6 0 -0.734563 0.843116 0.102088 5 6 0 -1.955638 1.135526 -0.518092 6 6 0 -2.957614 0.164868 -0.584616 7 1 0 0.919455 -1.787053 1.551722 8 1 0 -3.519901 -1.863628 -0.101240 9 1 0 -1.366271 -2.392653 1.013607 10 6 0 0.804224 -0.728692 1.263133 11 6 0 0.364205 1.861937 0.142831 12 1 0 -2.121580 2.116652 -0.961170 13 1 0 -3.902450 0.391714 -1.074967 14 1 0 0.470110 2.304550 1.154605 15 8 0 1.657924 1.330656 -0.188391 16 16 0 2.051388 -0.290856 -0.020661 17 1 0 0.227191 2.674547 -0.599662 18 1 0 0.997190 -0.134235 2.173358 19 8 0 1.724871 -1.087829 -1.197058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396168 0.000000 3 C 2.423141 1.402537 0.000000 4 C 2.799962 2.432979 1.409874 0.000000 5 C 2.422251 2.803053 2.431586 1.400411 0.000000 6 C 1.399537 2.424544 2.802048 2.423538 1.396623 7 H 4.048523 2.659678 2.168422 3.428558 4.592577 8 H 1.089319 2.156186 3.409825 3.889205 3.408167 9 H 2.156987 1.088226 2.163315 3.420544 3.891208 10 C 3.794931 2.521550 1.484804 2.487262 3.776891 11 C 4.298479 3.801773 2.513830 1.498982 2.519160 12 H 3.408155 3.892257 3.420388 2.162459 1.089249 13 H 2.159996 3.409462 3.890440 3.409506 2.157184 14 H 4.832020 4.249735 2.949583 2.166753 3.169982 15 O 5.031177 4.272851 2.932035 2.458875 3.633815 16 S 4.862254 3.801992 2.669893 3.010396 4.282320 17 H 4.838734 4.597851 3.437185 2.184391 2.672075 18 H 4.449292 3.239717 2.158848 2.871296 4.192301 19 O 4.616296 3.730706 2.995986 3.386022 4.353211 6 7 8 9 10 6 C 0.000000 7 H 4.837933 0.000000 8 H 2.159772 4.737724 0.000000 9 H 3.409926 2.425049 2.482111 0.000000 10 C 4.285329 1.103037 4.674147 2.746284 0.000000 11 C 3.800487 3.950747 5.387549 4.674861 2.856580 12 H 2.156433 5.549904 4.305509 4.980368 4.647993 13 H 1.088402 5.907393 2.486172 4.306627 5.373527 14 H 4.399138 4.135316 5.905171 5.045383 3.053518 15 O 4.776949 3.646017 6.084482 4.945057 2.660196 16 S 5.061208 2.447910 5.789591 4.143387 1.842619 17 H 4.054836 5.001356 5.906281 5.551421 3.922373 18 H 4.830771 1.767564 5.344970 3.468634 1.104139 19 O 4.885693 2.948458 5.413900 4.018055 2.651247 11 12 13 14 15 11 C 0.000000 12 H 2.731818 0.000000 13 H 4.674284 2.481906 0.000000 14 H 1.109418 3.350920 5.267752 0.000000 15 O 1.437246 3.936957 5.708361 2.040346 0.000000 16 S 2.740042 4.908596 6.084870 3.258500 1.676976 17 H 1.109236 2.441037 4.742486 1.809243 2.005539 18 H 2.916918 4.961702 5.902093 2.695060 2.856630 19 O 3.513947 5.011938 5.819853 4.314276 2.621251 16 17 18 19 16 S 0.000000 17 H 3.529385 0.000000 18 H 2.439176 4.021417 0.000000 19 O 1.457975 4.093336 3.577508 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9162488 0.8137869 0.6775486 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3509231460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000515 -0.000167 -0.000257 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764197025143E-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 -0.000427097 0.000161141 0.000531753 2 6 -0.000296443 0.000067500 0.000212660 3 6 -0.000097651 -0.000180915 -0.000255356 4 6 0.000043775 -0.000220406 -0.000416348 5 6 -0.000082262 -0.000189097 -0.000249775 6 6 -0.000259473 0.000078379 0.000262521 7 1 -0.000011771 -0.000025313 -0.000051281 8 1 -0.000030753 0.000049868 0.000085204 9 1 -0.000030827 0.000016397 0.000032335 10 6 -0.000089913 -0.000327147 -0.000290098 11 6 0.000024246 -0.000082280 -0.000550044 12 1 0.000000589 -0.000028583 -0.000035895 13 1 -0.000021756 0.000016148 0.000041774 14 1 -0.000055157 0.000009031 -0.000158637 15 8 0.000259637 0.000121395 0.000902565 16 16 0.000475397 -0.000010765 0.000324983 17 1 0.000044631 -0.000111771 -0.000047380 18 1 -0.000018730 -0.000055314 -0.000017124 19 8 0.000573558 0.000711732 -0.000321857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902565 RMS 0.000263375 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 = 0.039637576 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.56095 # 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 -2.751400 -1.100270 -0.022792 2 6 0 -1.538459 -1.401014 0.599632 3 6 0 -0.525264 -0.433156 0.664933 4 6 0 -0.733818 0.838482 0.093339 5 6 0 -1.956692 1.132317 -0.523162 6 6 0 -2.963583 0.166209 -0.579301 7 1 0 0.916318 -1.795874 1.539789 8 1 0 -3.533133 -1.856649 -0.080763 9 1 0 -1.374659 -2.390422 1.022135 10 6 0 0.802372 -0.735702 1.257046 11 6 0 0.362972 1.859755 0.131116 12 1 0 -2.120698 2.111890 -0.970459 13 1 0 -3.910084 0.395081 -1.065476 14 1 0 0.455334 2.316839 1.137990 15 8 0 1.663871 1.331610 -0.174827 16 16 0 2.055198 -0.290737 -0.017836 17 1 0 0.230900 2.661428 -0.624240 18 1 0 0.992977 -0.146610 2.171485 19 8 0 1.733825 -1.077141 -1.202764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396096 0.000000 3 C 2.423570 1.402704 0.000000 4 C 2.800515 2.432924 1.409708 0.000000 5 C 2.422061 2.802383 2.431309 1.400654 0.000000 6 C 1.399533 2.424263 2.802278 2.424097 1.396549 7 H 4.046935 2.658146 2.168071 3.428556 4.591760 8 H 1.089300 2.156215 3.410231 3.889756 3.408050 9 H 2.156798 1.088240 2.163320 3.420403 3.890552 10 C 3.794758 2.520778 1.484839 2.488402 3.777707 11 C 4.299390 3.803625 2.516221 1.499125 2.517555 12 H 3.407908 3.891617 3.420114 2.162561 1.089282 13 H 2.160050 3.409274 3.890669 3.410003 2.157166 14 H 4.827753 4.252937 2.957673 2.165853 3.159175 15 O 5.042993 4.280413 2.934605 2.462519 3.642736 16 S 4.874296 3.811607 2.673058 3.010998 4.286689 17 H 4.837998 4.596947 3.436597 2.183743 2.670946 18 H 4.443499 3.233020 2.157976 2.875920 4.194917 19 O 4.637900 3.749849 3.001082 3.382123 4.354708 6 7 8 9 10 6 C 0.000000 7 H 4.836729 0.000000 8 H 2.159833 4.735767 0.000000 9 H 3.409639 2.422814 2.481996 0.000000 10 C 4.285794 1.103129 4.673634 2.744584 0.000000 11 C 3.799837 3.956536 5.388523 4.677315 2.863073 12 H 2.156186 5.549363 4.305327 4.979741 4.649182 13 H 1.088399 5.906086 2.486371 4.306452 5.374013 14 H 4.388997 4.157928 5.900105 5.051792 3.074511 15 O 4.789060 3.644160 6.097761 4.951656 2.658236 16 S 5.070721 2.447178 5.803919 4.153809 1.841980 17 H 4.053747 5.002036 5.905619 5.550635 3.925087 18 H 4.828980 1.767764 5.336902 3.458525 1.104336 19 O 4.899007 2.950676 5.441265 4.041974 2.652329 11 12 13 14 15 11 C 0.000000 12 H 2.728672 0.000000 13 H 4.672912 2.481605 0.000000 14 H 1.109618 3.335191 5.254074 0.000000 15 O 1.436968 3.945228 5.721828 2.038315 0.000000 16 S 2.740518 4.911030 6.095284 3.270314 1.676244 17 H 1.109362 2.439646 4.741178 1.809577 2.005939 18 H 2.930105 4.966649 5.900115 2.725024 2.853141 19 O 3.504831 5.008117 5.834381 4.316570 2.619853 16 17 18 19 16 S 0.000000 17 H 3.522935 0.000000 18 H 2.437665 4.035085 0.000000 19 O 1.458001 4.070672 3.577750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9221358 0.8107207 0.6754473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2484975956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000502 -0.000175 -0.000279 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765596853774E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=6.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-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=6.61D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.05D-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=9.09D-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 -0.000364827 0.000146411 0.000461144 2 6 -0.000255796 0.000066198 0.000189112 3 6 -0.000088997 -0.000160249 -0.000216942 4 6 0.000037378 -0.000190180 -0.000353246 5 6 -0.000075942 -0.000165830 -0.000210845 6 6 -0.000217465 0.000072921 0.000226945 7 1 -0.000010203 -0.000020642 -0.000047611 8 1 -0.000023472 0.000046223 0.000073456 9 1 -0.000026398 0.000015875 0.000028351 10 6 -0.000076722 -0.000294703 -0.000258818 11 6 0.000035027 -0.000070271 -0.000493158 12 1 0.000000008 -0.000025645 -0.000030211 13 1 -0.000017522 0.000014549 0.000035715 14 1 -0.000045848 0.000001755 -0.000157079 15 8 0.000180918 0.000110070 0.000798386 16 16 0.000406338 -0.000009088 0.000274884 17 1 0.000044878 -0.000110790 -0.000032947 18 1 -0.000016032 -0.000051867 -0.000017040 19 8 0.000514676 0.000625266 -0.000270096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798386 RMS 0.000230176 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 = 0.000000060 at pt 48 Maximum DWI gradient std dev = 0.046853162 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 9.82679 # 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 -2.760149 -1.096844 -0.011878 2 6 0 -1.544716 -1.399992 0.604309 3 6 0 -0.526691 -0.436344 0.659867 4 6 0 -0.733128 0.833887 0.084817 5 6 0 -1.957782 1.129186 -0.528018 6 6 0 -2.969409 0.167625 -0.574039 7 1 0 0.913204 -1.804941 1.527393 8 1 0 -3.545991 -1.849578 -0.060625 9 1 0 -1.382950 -2.388087 1.030689 10 6 0 0.800567 -0.742894 1.250857 11 6 0 0.361778 1.857515 0.119051 12 1 0 -2.119904 2.107226 -0.979416 13 1 0 -3.917478 0.398507 -1.056188 14 1 0 0.440664 2.329632 1.120339 15 8 0 1.669408 1.332467 -0.161149 16 16 0 2.058938 -0.290600 -0.015043 17 1 0 0.234925 2.647578 -0.649505 18 1 0 0.988939 -0.159502 2.169637 19 8 0 1.742930 -1.066473 -1.208365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396017 0.000000 3 C 2.424012 1.402882 0.000000 4 C 2.801051 2.432851 1.409533 0.000000 5 C 2.421859 2.801701 2.431044 1.400909 0.000000 6 C 1.399534 2.423980 2.802530 2.424655 1.396463 7 H 4.045279 2.656584 2.167709 3.428534 4.590902 8 H 1.089281 2.156240 3.410646 3.890288 3.407917 9 H 2.156602 1.088255 2.163329 3.420243 3.889886 10 C 3.794533 2.519951 1.484876 2.489599 3.778567 11 C 4.300210 3.805463 2.518660 1.499268 2.515854 12 H 3.407653 3.890964 3.419842 2.162668 1.089314 13 H 2.160108 3.409084 3.890919 3.410504 2.157143 14 H 4.823676 4.256537 2.966215 2.165027 3.148125 15 O 5.054187 4.287523 2.936939 2.466021 3.651359 16 S 4.886066 3.821082 2.676233 3.011656 4.291034 17 H 4.837119 4.595867 3.435853 2.183078 2.669875 18 H 4.437711 3.226217 2.157124 2.880765 4.197764 19 O 4.659423 3.769036 3.006415 3.378542 4.356496 6 7 8 9 10 6 C 0.000000 7 H 4.835465 0.000000 8 H 2.159895 4.733732 0.000000 9 H 3.409350 2.420558 2.481875 0.000000 10 C 4.286258 1.103224 4.673040 2.742788 0.000000 11 C 3.799067 3.962459 5.389386 4.679776 2.869782 12 H 2.155931 5.548774 4.305135 4.979102 4.650425 13 H 1.088397 5.904707 2.486570 4.306274 5.374495 14 H 4.378788 4.181349 5.895242 5.058703 3.096284 15 O 4.800621 3.642300 6.110311 4.957812 2.656270 16 S 5.080032 2.446435 5.817879 4.164085 1.841350 17 H 4.052606 5.002387 5.904787 5.549639 3.927674 18 H 4.827348 1.767961 5.328791 3.448138 1.104530 19 O 4.912383 2.952651 5.468386 4.065852 2.653399 11 12 13 14 15 11 C 0.000000 12 H 2.725387 0.000000 13 H 4.671394 2.481307 0.000000 14 H 1.109817 3.318877 5.240220 0.000000 15 O 1.436692 3.953316 5.734690 2.036262 0.000000 16 S 2.740936 4.913482 6.105440 3.282304 1.675538 17 H 1.109491 2.438451 4.739848 1.809908 2.006428 18 H 2.943907 4.971871 5.898326 2.756341 2.849838 19 O 3.495614 5.004625 5.848892 4.318829 2.618583 16 17 18 19 16 S 0.000000 17 H 3.516029 0.000000 18 H 2.436168 4.049173 0.000000 19 O 1.458032 4.047292 3.577988 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9279546 0.8077275 0.6733849 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1478637625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000489 -0.000182 -0.000304 Rot= 1.000000 0.000230 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766818018173E-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=9.32D-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=9.10D-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 -0.000307112 0.000130256 0.000394991 2 6 -0.000216601 0.000062981 0.000163586 3 6 -0.000079580 -0.000140561 -0.000183410 4 6 0.000032271 -0.000161243 -0.000297275 5 6 -0.000070562 -0.000143843 -0.000174106 6 6 -0.000180697 0.000067547 0.000196457 7 1 -0.000008771 -0.000015954 -0.000043580 8 1 -0.000017005 0.000042219 0.000062504 9 1 -0.000022059 0.000014964 0.000024196 10 6 -0.000064784 -0.000261627 -0.000227721 11 6 0.000046562 -0.000057943 -0.000441749 12 1 -0.000000664 -0.000022680 -0.000024852 13 1 -0.000013829 0.000013051 0.000030711 14 1 -0.000037075 -0.000005903 -0.000157261 15 8 0.000112271 0.000101577 0.000703624 16 16 0.000343399 -0.000009735 0.000231365 17 1 0.000045551 -0.000111172 -0.000018259 18 1 -0.000013734 -0.000048037 -0.000017005 19 8 0.000452419 0.000546103 -0.000222217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703624 RMS 0.000199760 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 = 0.056483686 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.09264 # 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 -2.768640 -1.093373 -0.001147 2 6 0 -1.550834 -1.398912 0.608947 3 6 0 -0.528096 -0.439484 0.654918 4 6 0 -0.732483 0.829350 0.076514 5 6 0 -1.958934 1.126156 -0.532598 6 6 0 -2.975105 0.169117 -0.568779 7 1 0 0.910112 -1.814188 1.514633 8 1 0 -3.558406 -1.842489 -0.040934 9 1 0 -1.391041 -2.385699 1.039123 10 6 0 0.798814 -0.750225 1.244605 11 6 0 0.360651 1.855217 0.106536 12 1 0 -2.119264 2.102703 -0.987928 13 1 0 -3.924676 0.401997 -1.046989 14 1 0 0.426087 2.343066 1.101451 15 8 0 1.674570 1.333224 -0.147304 16 16 0 2.062600 -0.290463 -0.012265 17 1 0 0.239332 2.632855 -0.675656 18 1 0 0.985055 -0.172818 2.167820 19 8 0 1.752064 -1.055810 -1.213838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395929 0.000000 3 C 2.424464 1.403071 0.000000 4 C 2.801576 2.432762 1.409349 0.000000 5 C 2.421646 2.801006 2.430786 1.401176 0.000000 6 C 1.399541 2.423695 2.802798 2.425213 1.396365 7 H 4.043560 2.654992 2.167340 3.428498 4.590011 8 H 1.089261 2.156258 3.411072 3.890804 3.407770 9 H 2.156397 1.088272 2.163340 3.420066 3.889208 10 C 3.794255 2.519068 1.484917 2.490855 3.779474 11 C 4.300957 3.807301 2.521159 1.499415 2.514059 12 H 3.407392 3.890299 3.419571 2.162782 1.089346 13 H 2.160170 3.408888 3.891186 3.411009 2.157115 14 H 4.819866 4.260654 2.975305 2.164282 3.136768 15 O 5.064766 4.294149 2.939012 2.469391 3.659738 16 S 4.897516 3.830336 2.679374 3.012366 4.295380 17 H 4.836076 4.594567 3.434915 2.182388 2.668891 18 H 4.431937 3.219336 2.156295 2.885799 4.200793 19 O 4.680683 3.788060 3.011850 3.375176 4.358505 6 7 8 9 10 6 C 0.000000 7 H 4.834151 0.000000 8 H 2.159958 4.731622 0.000000 9 H 3.409060 2.418272 2.481748 0.000000 10 C 4.286724 1.103322 4.672367 2.740887 0.000000 11 C 3.798190 3.968523 5.390156 4.682255 2.876719 12 H 2.155668 5.548149 4.304935 4.978453 4.651727 13 H 1.088395 5.903267 2.486769 4.306091 5.374976 14 H 4.368504 4.205681 5.890679 5.066266 3.118952 15 O 4.811680 3.640417 6.122133 4.963464 2.654264 16 S 5.089144 2.445687 5.831408 4.174095 1.840723 17 H 4.051423 5.002350 5.903761 5.548376 3.930096 18 H 4.825842 1.768152 5.320661 3.437532 1.104722 19 O 4.925715 2.954417 5.495058 4.089443 2.654432 11 12 13 14 15 11 C 0.000000 12 H 2.721962 0.000000 13 H 4.669742 2.481008 0.000000 14 H 1.110016 3.301831 5.226153 0.000000 15 O 1.436418 3.961303 5.747014 2.034178 0.000000 16 S 2.741292 4.916008 6.115360 3.294542 1.674862 17 H 1.109624 2.437529 4.738520 1.810239 2.007015 18 H 2.958327 4.977302 5.896683 2.789132 2.846646 19 O 3.486186 5.001441 5.863311 4.321011 2.617439 16 17 18 19 16 S 0.000000 17 H 3.508587 0.000000 18 H 2.434691 4.063652 0.000000 19 O 1.458070 4.022966 3.578211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9337128 0.8048228 0.6713681 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0499114619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000475 -0.000188 -0.000332 Rot= 1.000000 0.000234 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767875174369E-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=2.00D-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=2.16D-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 -0.000254536 0.000113458 0.000334077 2 6 -0.000179875 0.000058408 0.000137799 3 6 -0.000069837 -0.000122098 -0.000154153 4 6 0.000028357 -0.000133684 -0.000248007 5 6 -0.000065470 -0.000123350 -0.000140297 6 6 -0.000148648 0.000062224 0.000170059 7 1 -0.000007459 -0.000011428 -0.000039355 8 1 -0.000011433 0.000037963 0.000052473 9 1 -0.000017973 0.000013752 0.000020117 10 6 -0.000054084 -0.000228955 -0.000197545 11 6 0.000058807 -0.000045447 -0.000395134 12 1 -0.000001326 -0.000019737 -0.000019946 13 1 -0.000010596 0.000011650 0.000026544 14 1 -0.000028736 -0.000014275 -0.000159425 15 8 0.000051790 0.000096040 0.000618112 16 16 0.000286616 -0.000011792 0.000193416 17 1 0.000046686 -0.000113122 -0.000002862 18 1 -0.000011774 -0.000043979 -0.000016970 19 8 0.000389490 0.000474372 -0.000178904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618112 RMS 0.000172330 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 = 0.069542940 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 = 0.26584 NET REACTION COORDINATE UP TO THIS POINT = 10.35847 # 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 -2.776827 -1.089901 0.009344 2 6 0 -1.556754 -1.397801 0.613471 3 6 0 -0.529455 -0.442561 0.650076 4 6 0 -0.731876 0.824888 0.068427 5 6 0 -1.960167 1.123250 -0.536846 6 6 0 -2.980673 0.170681 -0.563480 7 1 0 0.907044 -1.823545 1.501618 8 1 0 -3.570306 -1.835463 -0.021800 9 1 0 -1.398832 -2.383305 1.047308 10 6 0 0.797117 -0.757649 1.238329 11 6 0 0.359618 1.852857 0.093472 12 1 0 -2.118827 2.098367 -0.995885 13 1 0 -3.931707 0.405555 -1.037787 14 1 0 0.411606 2.357273 1.081114 15 8 0 1.679383 1.333881 -0.133236 16 16 0 2.066173 -0.290343 -0.009490 17 1 0 0.244199 2.617103 -0.702880 18 1 0 0.981311 -0.186462 2.166040 19 8 0 1.761099 -1.045140 -1.219167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395833 0.000000 3 C 2.424926 1.403270 0.000000 4 C 2.802094 2.432662 1.409155 0.000000 5 C 2.421424 2.800298 2.430532 1.401454 0.000000 6 C 1.399552 2.423405 2.803079 2.425774 1.396256 7 H 4.041784 2.653369 2.166972 3.428454 4.589100 8 H 1.089239 2.156271 3.411505 3.891309 3.407610 9 H 2.156185 1.088289 2.163354 3.419875 3.888518 10 C 3.793926 2.518125 1.484963 2.492171 3.780429 11 C 4.301649 3.809154 2.523728 1.499569 2.512176 12 H 3.407125 3.889619 3.419299 2.162901 1.089377 13 H 2.160236 3.408687 3.891466 3.411520 2.157082 14 H 4.816409 4.265408 2.985039 2.163629 3.125046 15 O 5.074727 4.300261 2.940797 2.472633 3.667913 16 S 4.908594 3.839290 2.682439 3.013120 4.299739 17 H 4.834846 4.593002 3.433741 2.181667 2.668032 18 H 4.426188 3.212412 2.155492 2.890989 4.203954 19 O 4.701490 3.806715 3.017251 3.371918 4.360654 6 7 8 9 10 6 C 0.000000 7 H 4.832795 0.000000 8 H 2.160022 4.729440 0.000000 9 H 3.408768 2.415946 2.481616 0.000000 10 C 4.287191 1.103421 4.671615 2.738876 0.000000 11 C 3.797215 3.974731 5.390852 4.684765 2.883894 12 H 2.155395 5.547505 4.304724 4.977792 4.653092 13 H 1.088393 5.901778 2.486967 4.305905 5.375456 14 H 4.358145 4.231019 5.886516 5.074634 3.142622 15 O 4.822268 3.638488 6.133220 4.968558 2.652185 16 S 5.098048 2.444941 5.844436 4.183728 1.840090 17 H 4.050212 5.001853 5.902513 5.546783 3.932298 18 H 4.824432 1.768337 5.312538 3.426772 1.104912 19 O 4.938881 2.956009 5.521066 4.112513 2.655409 11 12 13 14 15 11 C 0.000000 12 H 2.718393 0.000000 13 H 4.667965 2.480706 0.000000 14 H 1.110214 3.283907 5.211844 0.000000 15 O 1.436145 3.969257 5.758849 2.032053 0.000000 16 S 2.741575 4.918651 6.125050 3.307095 1.674223 17 H 1.109761 2.436971 4.737225 1.810573 2.007712 18 H 2.973358 4.982877 5.895146 2.823510 2.843487 19 O 3.476429 4.998531 5.877539 4.323059 2.616422 16 17 18 19 16 S 0.000000 17 H 3.500517 0.000000 18 H 2.433238 4.078481 0.000000 19 O 1.458118 3.997445 3.578410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9394128 0.8020233 0.6694056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9556222494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000459 -0.000194 -0.000364 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768783931413E-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=4.60D-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=5.70D-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 -0.000207641 0.000096791 0.000279220 2 6 -0.000146633 0.000053008 0.000113287 3 6 -0.000060167 -0.000105052 -0.000128724 4 6 0.000025627 -0.000107703 -0.000205095 5 6 -0.000060258 -0.000104651 -0.000110164 6 6 -0.000120908 0.000057044 0.000146951 7 1 -0.000006266 -0.000007237 -0.000035107 8 1 -0.000006830 0.000033584 0.000043484 9 1 -0.000014283 0.000012342 0.000016321 10 6 -0.000044630 -0.000197742 -0.000169030 11 6 0.000071591 -0.000033001 -0.000352672 12 1 -0.000001883 -0.000016888 -0.000015612 13 1 -0.000007761 0.000010337 0.000023031 14 1 -0.000020728 -0.000023671 -0.000163709 15 8 -0.000002099 0.000093492 0.000541466 16 16 0.000236191 -0.000014426 0.000160378 17 1 0.000048280 -0.000116757 0.000013651 18 1 -0.000010104 -0.000039857 -0.000016894 19 8 0.000328503 0.000410389 -0.000140780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541466 RMS 0.000148178 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 = 0.087278467 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.62431 # 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 -2.784664 -1.086470 0.019537 2 6 0 -1.562422 -1.396685 0.617822 3 6 0 -0.530745 -0.445561 0.645338 4 6 0 -0.731297 0.820521 0.060561 5 6 0 -1.961488 1.120493 -0.540712 6 6 0 -2.986108 0.172310 -0.558116 7 1 0 0.904006 -1.832947 1.488457 8 1 0 -3.581623 -1.828579 -0.003335 9 1 0 -1.406244 -2.380950 1.055137 10 6 0 0.795486 -0.765123 1.232074 11 6 0 0.358714 1.850426 0.079777 12 1 0 -2.118628 2.094262 -1.003195 13 1 0 -3.938583 0.409177 -1.028522 14 1 0 0.397239 2.372356 1.059123 15 8 0 1.683863 1.334438 -0.118900 16 16 0 2.069643 -0.290256 -0.006709 17 1 0 0.249609 2.600158 -0.731326 18 1 0 0.977701 -0.200330 2.164304 19 8 0 1.769904 -1.034445 -1.224339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395727 0.000000 3 C 2.425395 1.403478 0.000000 4 C 2.802609 2.432552 1.408953 0.000000 5 C 2.421194 2.799578 2.430280 1.401743 0.000000 6 C 1.399567 2.423109 2.803368 2.426337 1.396137 7 H 4.039956 2.651716 2.166610 3.428410 4.588179 8 H 1.089216 2.156279 3.411945 3.891808 3.407438 9 H 2.155966 1.088308 2.163369 3.419672 3.887819 10 C 3.793545 2.517123 1.485014 2.493547 3.781431 11 C 4.302303 3.811034 2.526371 1.499732 2.510208 12 H 3.406851 3.888928 3.419024 2.163025 1.089408 13 H 2.160304 3.408478 3.891753 3.412036 2.157043 14 H 4.813390 4.270911 2.995501 2.163079 3.112913 15 O 5.084062 4.305828 2.942268 2.475745 3.675905 16 S 4.919242 3.847872 2.685387 3.013904 4.304113 17 H 4.833408 4.591122 3.432282 2.180910 2.667338 18 H 4.420482 3.205479 2.154717 2.896299 4.207198 19 O 4.721655 3.824810 3.022493 3.368660 4.362842 6 7 8 9 10 6 C 0.000000 7 H 4.831408 0.000000 8 H 2.160088 4.727190 0.000000 9 H 3.408474 2.413571 2.481481 0.000000 10 C 4.287658 1.103520 4.670787 2.736753 0.000000 11 C 3.796157 3.981075 5.391497 4.687318 2.891307 12 H 2.155113 5.546855 4.304504 4.977122 4.654521 13 H 1.088392 5.900251 2.487164 4.305716 5.375935 14 H 4.347723 4.257430 5.882858 5.083944 3.167378 15 O 4.832399 3.636495 6.143563 4.973050 2.650000 16 S 5.106725 2.444203 5.856898 4.192888 1.839446 17 H 4.048989 5.000808 5.901018 5.544793 3.934213 18 H 4.823092 1.768512 5.304459 3.415926 1.105100 19 O 4.951743 2.957473 5.546200 4.134851 2.656311 11 12 13 14 15 11 C 0.000000 12 H 2.714683 0.000000 13 H 4.666078 2.480401 0.000000 14 H 1.110411 3.264977 5.197277 0.000000 15 O 1.435875 3.977215 5.770218 2.029879 0.000000 16 S 2.741766 4.921435 6.134500 3.320005 1.673632 17 H 1.109905 2.436881 4.735998 1.810910 2.008531 18 H 2.988980 4.988532 5.893682 2.859558 2.840281 19 O 3.466216 4.995837 5.891452 4.324892 2.615531 16 17 18 19 16 S 0.000000 17 H 3.491717 0.000000 18 H 2.431814 4.093595 0.000000 19 O 1.458178 3.970478 3.578579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9450529 0.7993461 0.6675088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8660477439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000441 -0.000199 -0.000399 Rot= 1.000000 0.000248 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769560976742E-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=6.41D-05 Max=5.78D-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 -0.000166970 0.000081055 0.000231155 2 6 -0.000117669 0.000047300 0.000091294 3 6 -0.000050932 -0.000089646 -0.000106809 4 6 0.000024010 -0.000083571 -0.000168332 5 6 -0.000054651 -0.000087996 -0.000084297 6 6 -0.000097211 0.000052031 0.000126573 7 1 -0.000005190 -0.000003536 -0.000031026 8 1 -0.000003233 0.000029250 0.000035648 9 1 -0.000011104 0.000010845 0.000012983 10 6 -0.000036467 -0.000168988 -0.000142918 11 6 0.000084653 -0.000020811 -0.000313989 12 1 -0.000002271 -0.000014223 -0.000011927 13 1 -0.000005313 0.000009116 0.000020032 14 1 -0.000012968 -0.000034339 -0.000170052 15 8 -0.000050619 0.000093881 0.000473285 16 16 0.000192457 -0.000016993 0.000131922 17 1 0.000050259 -0.000122015 0.000031540 18 1 -0.000008687 -0.000035836 -0.000016741 19 8 0.000271906 0.000354477 -0.000108341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473285 RMS 0.000127658 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 = 0.111020331 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 10.89013 # 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 -2.792114 -1.083117 0.029383 2 6 0 -1.567797 -1.395585 0.621960 3 6 0 -0.531951 -0.448471 0.640713 4 6 0 -0.730733 0.816264 0.052928 5 6 0 -1.962893 1.117901 -0.544162 6 6 0 -2.991393 0.173996 -0.552681 7 1 0 0.901007 -1.842330 1.475261 8 1 0 -3.592303 -1.821908 0.014367 9 1 0 -1.413217 -2.378670 1.062538 10 6 0 0.793927 -0.772603 1.225886 11 6 0 0.357976 1.847904 0.065397 12 1 0 -2.118677 2.090420 -1.009793 13 1 0 -3.945294 0.412852 -1.019171 14 1 0 0.383032 2.388360 1.035308 15 8 0 1.688012 1.334898 -0.104265 16 16 0 2.072997 -0.290215 -0.003918 17 1 0 0.255639 2.581871 -0.761064 18 1 0 0.974224 -0.214328 2.162624 19 8 0 1.778355 -1.023703 -1.229350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395613 0.000000 3 C 2.425868 1.403693 0.000000 4 C 2.803122 2.432437 1.408744 0.000000 5 C 2.420959 2.798849 2.430030 1.402041 0.000000 6 C 1.399588 2.422807 2.803660 2.426902 1.396009 7 H 4.038082 2.650037 2.166260 3.428371 4.587261 8 H 1.089193 2.156281 3.412389 3.892303 3.407259 9 H 2.155742 1.088329 2.163385 3.419459 3.887112 10 C 3.793116 2.516063 1.485072 2.494978 3.782477 11 C 4.302935 3.812950 2.529090 1.499908 2.508166 12 H 3.406574 3.888228 3.418748 2.163155 1.089438 13 H 2.160374 3.408262 3.892044 3.412556 2.156998 14 H 4.810882 4.277246 3.006744 2.162644 3.100348 15 O 5.092758 4.310827 2.943405 2.478713 3.683708 16 S 4.929413 3.856028 2.688187 3.014703 4.308488 17 H 4.831744 4.588882 3.430488 2.180111 2.666860 18 H 4.414840 3.198576 2.153973 2.901692 4.210485 19 O 4.741005 3.842184 3.027465 3.365299 4.364962 6 7 8 9 10 6 C 0.000000 7 H 4.830000 0.000000 8 H 2.160156 4.724877 0.000000 9 H 3.408178 2.411148 2.481343 0.000000 10 C 4.288123 1.103617 4.669886 2.734524 0.000000 11 C 3.795031 3.987534 5.392108 4.689920 2.898939 12 H 2.154824 5.546215 4.304276 4.976444 4.656009 13 H 1.088390 5.898701 2.487360 4.305522 5.376411 14 H 4.337264 4.284926 5.879794 5.094294 3.193249 15 O 4.842066 3.634426 6.153148 4.976911 2.647688 16 S 5.115143 2.443480 5.868735 4.201508 1.838788 17 H 4.047778 4.999120 5.899257 5.542344 3.935762 18 H 4.821804 1.768677 5.296461 3.405062 1.105285 19 O 4.964158 2.958853 5.570273 4.156299 2.657130 11 12 13 14 15 11 C 0.000000 12 H 2.710840 0.000000 13 H 4.664096 2.480091 0.000000 14 H 1.110606 3.244958 5.182463 0.000000 15 O 1.435604 3.985182 5.781121 2.027654 0.000000 16 S 2.741835 4.924362 6.143686 3.333277 1.673103 17 H 1.110053 2.437369 4.734882 1.811250 2.009482 18 H 3.005149 4.994209 5.892269 2.897298 2.836967 19 O 3.455428 4.993279 5.904916 4.326405 2.614761 16 17 18 19 16 S 0.000000 17 H 3.482088 0.000000 18 H 2.430425 4.108898 0.000000 19 O 1.458253 3.941843 3.578715 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9506268 0.7968072 0.6656901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7822229523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000420 -0.000205 -0.000436 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770223976967E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 -0.000132918 0.000066996 0.000190397 2 6 -0.000093460 0.000041759 0.000072701 3 6 -0.000042471 -0.000076119 -0.000088216 4 6 0.000023389 -0.000061571 -0.000137613 5 6 -0.000048620 -0.000073579 -0.000063015 6 6 -0.000077411 0.000047235 0.000108682 7 1 -0.000004246 -0.000000431 -0.000027308 8 1 -0.000000623 0.000025147 0.000029044 9 1 -0.000008500 0.000009379 0.000010209 10 6 -0.000029599 -0.000143548 -0.000119937 11 6 0.000097526 -0.000009145 -0.000279003 12 1 -0.000002457 -0.000011830 -0.000008927 13 1 -0.000003255 0.000007993 0.000017451 14 1 -0.000005416 -0.000046342 -0.000178116 15 8 -0.000094379 0.000096810 0.000413216 16 16 0.000155535 -0.000019114 0.000107643 17 1 0.000052469 -0.000128597 0.000050786 18 1 -0.000007488 -0.000032077 -0.000016498 19 8 0.000221925 0.000307033 -0.000081496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413216 RMS 0.000111094 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 = 0.000000091 at pt 112 Maximum DWI gradient std dev = 0.141688558 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.15596 # 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 -2.799152 -1.079869 0.038850 2 6 0 -1.572857 -1.394516 0.625873 3 6 0 -0.533060 -0.451283 0.636216 4 6 0 -0.730174 0.812128 0.045542 5 6 0 -1.964363 1.115485 -0.547187 6 6 0 -2.996506 0.175729 -0.547186 7 1 0 0.898060 -1.851646 1.462115 8 1 0 -3.602322 -1.815497 0.031243 9 1 0 -1.419731 -2.376485 1.069488 10 6 0 0.792447 -0.780055 1.219803 11 6 0 0.357440 1.845263 0.050325 12 1 0 -2.118957 2.086863 -1.015657 13 1 0 -3.951817 0.416566 -1.009752 14 1 0 0.369053 2.405250 1.009568 15 8 0 1.691820 1.335267 -0.089333 16 16 0 2.076225 -0.290226 -0.001117 17 1 0 0.262354 2.562133 -0.792059 18 1 0 0.970884 -0.228375 2.161011 19 8 0 1.786361 -1.012892 -1.234204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395492 0.000000 3 C 2.426342 1.403914 0.000000 4 C 2.803634 2.432319 1.408530 0.000000 5 C 2.420721 2.798116 2.429781 1.402347 0.000000 6 C 1.399611 2.422501 2.803953 2.427466 1.395873 7 H 4.036174 2.648340 2.165925 3.428340 4.586353 8 H 1.089168 2.156278 3.412834 3.892794 3.407073 9 H 2.155512 1.088350 2.163403 3.419241 3.886402 10 C 3.792641 2.514952 1.485138 2.496460 3.783561 11 C 4.303557 3.814901 2.531873 1.500099 2.506066 12 H 3.406294 3.887524 3.418470 2.163287 1.089467 13 H 2.160445 3.408040 3.892335 3.413077 2.156949 14 H 4.808937 4.284444 3.018772 2.162334 3.087364 15 O 5.100798 4.315246 2.944193 2.481516 3.691289 16 S 4.939072 3.863726 2.690818 3.015500 4.312838 17 H 4.829846 4.586241 3.428314 2.179268 2.666651 18 H 4.409283 3.191732 2.153262 2.907138 4.213784 19 O 4.759420 3.858740 3.032094 3.361756 4.366912 6 7 8 9 10 6 C 0.000000 7 H 4.828580 0.000000 8 H 2.160225 4.722514 0.000000 9 H 3.407881 2.408686 2.481202 0.000000 10 C 4.288583 1.103711 4.668919 2.732200 0.000000 11 C 3.793853 3.994066 5.392702 4.692567 2.906751 12 H 2.154528 5.545593 4.304042 4.975764 4.657550 13 H 1.088388 5.897137 2.487554 4.305327 5.376882 14 H 4.326805 4.313446 5.877384 5.105716 3.220191 15 O 4.851243 3.632280 6.161963 4.980132 2.645240 16 S 5.123271 2.442776 5.879914 4.209558 1.838114 17 H 4.046611 4.996686 5.897219 5.539380 3.936853 18 H 4.820562 1.768832 5.288580 3.394236 1.105469 19 O 4.976006 2.960190 5.593159 4.176770 2.657862 11 12 13 14 15 11 C 0.000000 12 H 2.706886 0.000000 13 H 4.662042 2.479779 0.000000 14 H 1.110796 3.223834 5.167441 0.000000 15 O 1.435330 3.993119 5.791531 2.025380 0.000000 16 S 2.741748 4.927413 6.152576 3.346866 1.672655 17 H 1.110205 2.438550 4.733930 1.811590 2.010572 18 H 3.021801 4.999866 5.890897 2.936665 2.833509 19 O 3.443963 4.990767 5.917806 4.327467 2.614099 16 17 18 19 16 S 0.000000 17 H 3.471551 0.000000 18 H 2.429074 4.124267 0.000000 19 O 1.458345 3.911380 3.578820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9561279 0.7944175 0.6639615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7050227824 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000397 -0.000211 -0.000473 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770791225141E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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=6.30D-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=5.82D-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 -0.000105501 0.000055113 0.000157214 2 6 -0.000074270 0.000036712 0.000057885 3 6 -0.000035051 -0.000064576 -0.000072922 4 6 0.000023693 -0.000042054 -0.000112725 5 6 -0.000042559 -0.000061538 -0.000046340 6 6 -0.000061378 0.000042940 0.000093277 7 1 -0.000003445 0.000002047 -0.000024050 8 1 0.000001090 0.000021450 0.000023688 9 1 -0.000006479 0.000008052 0.000008023 10 6 -0.000024040 -0.000122122 -0.000100590 11 6 0.000109539 0.000001606 -0.000247937 12 1 -0.000002452 -0.000009776 -0.000006601 13 1 -0.000001600 0.000006987 0.000015252 14 1 0.000001893 -0.000059457 -0.000187249 15 8 -0.000133361 0.000101641 0.000360951 16 16 0.000125601 -0.000020382 0.000087561 17 1 0.000054667 -0.000135916 0.000070968 18 1 -0.000006517 -0.000028740 -0.000016217 19 8 0.000180171 0.000268014 -0.000060189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000360951 RMS 0.000098641 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 = 0.000000119 at pt 19 Maximum DWI gradient std dev = 0.179020609 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.42178 # 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 -2.805779 -1.076734 0.047927 2 6 0 -1.577608 -1.393482 0.629569 3 6 0 -0.534073 -0.453998 0.631861 4 6 0 -0.729615 0.808116 0.038415 5 6 0 -1.965875 1.113249 -0.549799 6 6 0 -3.001429 0.177499 -0.541656 7 1 0 0.895177 -1.860865 1.449070 8 1 0 -3.611690 -1.809361 0.047282 9 1 0 -1.425800 -2.374402 1.076006 10 6 0 0.791051 -0.787457 1.213845 11 6 0 0.357136 1.842464 0.034598 12 1 0 -2.119431 2.083594 -1.020810 13 1 0 -3.958127 0.420306 -1.000306 14 1 0 0.355389 2.422898 0.981893 15 8 0 1.695262 1.335554 -0.074140 16 16 0 2.079323 -0.290286 0.001691 17 1 0 0.269792 2.540890 -0.824161 18 1 0 0.967682 -0.242422 2.159469 19 8 0 1.793882 -1.001993 -1.238908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395364 0.000000 3 C 2.426814 1.404137 0.000000 4 C 2.804142 2.432199 1.408313 0.000000 5 C 2.420483 2.797384 2.429534 1.402655 0.000000 6 C 1.399638 2.422193 2.804242 2.428024 1.395731 7 H 4.034246 2.646639 2.165609 3.428317 4.585461 8 H 1.089144 2.156270 3.413277 3.893279 3.406884 9 H 2.155280 1.088373 2.163422 3.419019 3.885696 10 C 3.792128 2.513800 1.485213 2.497982 3.784675 11 C 4.304176 3.816880 2.534702 1.500306 2.503928 12 H 3.406016 3.886821 3.418194 2.163421 1.089495 13 H 2.160515 3.407813 3.892623 3.413595 2.156895 14 H 4.807567 4.292478 3.031533 2.162153 3.074009 15 O 5.108171 4.319088 2.944634 2.484127 3.698594 16 S 4.948218 3.870971 2.693280 3.016283 4.317138 17 H 4.827720 4.583176 3.425719 2.178384 2.666766 18 H 4.403827 3.184970 2.152584 2.912613 4.217076 19 O 4.776863 3.874457 3.036355 3.357988 4.368626 6 7 8 9 10 6 C 0.000000 7 H 4.827159 0.000000 8 H 2.160296 4.720118 0.000000 9 H 3.407585 2.406207 2.481060 0.000000 10 C 4.289036 1.103802 4.667899 2.729803 0.000000 11 C 3.792643 4.000608 5.393289 4.695248 2.914685 12 H 2.154230 5.544991 4.303806 4.975087 4.659133 13 H 1.088386 5.895570 2.487744 4.305130 5.377346 14 H 4.316393 4.342839 5.875647 5.118162 3.248073 15 O 4.859895 3.630068 6.170006 4.982734 2.642665 16 S 5.131091 2.442095 5.890441 4.217058 1.837428 17 H 4.045530 4.993409 5.894912 5.535862 3.937394 18 H 4.819362 1.768977 5.280840 3.383487 1.105652 19 O 4.987221 2.961513 5.614832 4.196271 2.658514 11 12 13 14 15 11 C 0.000000 12 H 2.702853 0.000000 13 H 4.659942 2.479466 0.000000 14 H 1.110979 3.201669 5.152272 0.000000 15 O 1.435049 4.000954 5.801403 2.023063 0.000000 16 S 2.741466 4.930552 6.161148 3.360671 1.672306 17 H 1.110358 2.440528 4.733202 1.811928 2.011799 18 H 3.038847 5.005476 5.889565 2.977502 2.829910 19 O 3.431763 4.988229 5.930048 4.327944 2.613529 16 17 18 19 16 S 0.000000 17 H 3.460056 0.000000 18 H 2.427765 4.139556 0.000000 19 O 1.458455 3.879031 3.578900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9615534 0.7921798 0.6623300 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6349512031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000372 -0.000219 -0.000509 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771281066444E-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=4.66D-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=5.99D-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 -0.000084538 0.000045778 0.000131327 2 6 -0.000059712 0.000032444 0.000046750 3 6 -0.000028887 -0.000055259 -0.000060803 4 6 0.000024555 -0.000025242 -0.000093524 5 6 -0.000036760 -0.000051765 -0.000033783 6 6 -0.000049022 0.000039190 0.000080593 7 1 -0.000002803 0.000003932 -0.000021389 8 1 0.000002071 0.000018306 0.000019532 9 1 -0.000004998 0.000006931 0.000006392 10 6 -0.000019720 -0.000105026 -0.000085185 11 6 0.000120039 0.000011079 -0.000221405 12 1 -0.000002309 -0.000008097 -0.000004866 13 1 -0.000000362 0.000006131 0.000013431 14 1 0.000008863 -0.000073169 -0.000196486 15 8 -0.000167177 0.000107448 0.000316268 16 16 0.000102417 -0.000020849 0.000071630 17 1 0.000056565 -0.000143135 0.000091234 18 1 -0.000005759 -0.000025945 -0.000015952 19 8 0.000147537 0.000237247 -0.000043765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000316268 RMS 0.000090115 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 = 0.000000133 at pt 23 Maximum DWI gradient std dev = 0.220909222 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.68760 # 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 -2.812025 -1.073701 0.056635 2 6 0 -1.582077 -1.392481 0.633076 3 6 0 -0.535000 -0.456625 0.627652 4 6 0 -0.729053 0.804224 0.031549 5 6 0 -1.967405 1.111189 -0.552028 6 6 0 -3.006158 0.179308 -0.536112 7 1 0 0.892365 -1.869980 1.436128 8 1 0 -3.620461 -1.803479 0.062528 9 1 0 -1.431477 -2.372415 1.082137 10 6 0 0.789735 -0.794804 1.208012 11 6 0 0.357082 1.839464 0.018298 12 1 0 -2.120051 2.080606 -1.025304 13 1 0 -3.964210 0.424070 -0.990875 14 1 0 0.342133 2.441094 0.952360 15 8 0 1.698305 1.335769 -0.058758 16 16 0 2.082300 -0.290384 0.004508 17 1 0 0.277955 2.518150 -0.857120 18 1 0 0.964608 -0.256458 2.157995 19 8 0 1.800951 -0.990996 -1.243469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395234 0.000000 3 C 2.427280 1.404361 0.000000 4 C 2.804640 2.432078 1.408096 0.000000 5 C 2.420248 2.796662 2.429294 1.402963 0.000000 6 C 1.399668 2.421886 2.804528 2.428573 1.395587 7 H 4.032315 2.644950 2.165312 3.428295 4.584585 8 H 1.089119 2.156259 3.413715 3.893754 3.406694 9 H 2.155047 1.088396 2.163442 3.418797 3.884999 10 C 3.791587 2.512621 1.485297 2.499535 3.785812 11 C 4.304793 3.818870 2.537548 1.500529 2.501779 12 H 3.405742 3.886126 3.417921 2.163553 1.089523 13 H 2.160585 3.407585 3.892908 3.414104 2.156838 14 H 4.806747 4.301259 3.044925 2.162100 3.060359 15 O 5.114874 4.322371 2.944738 2.486516 3.705561 16 S 4.956886 3.877806 2.695589 3.017052 4.321371 17 H 4.825383 4.579677 3.422678 2.177462 2.667258 18 H 4.398473 3.178291 2.151939 2.918101 4.220354 19 O 4.793397 3.889407 3.040281 3.354014 4.370101 6 7 8 9 10 6 C 0.000000 7 H 4.825743 0.000000 8 H 2.160367 4.717711 0.000000 9 H 3.407293 2.403745 2.480916 0.000000 10 C 4.289484 1.103889 4.666839 2.727358 0.000000 11 C 3.791421 4.007087 5.393871 4.697939 2.922667 12 H 2.153933 5.544404 4.303572 4.974418 4.660744 13 H 1.088385 5.894008 2.487930 4.304933 5.377802 14 H 4.306074 4.372887 5.874551 5.131511 3.276697 15 O 4.867981 3.627816 6.177286 4.984757 2.639990 16 S 5.138607 2.441435 5.900365 4.224070 1.836732 17 H 4.044580 4.989205 5.892358 5.531772 3.937303 18 H 4.818204 1.769114 5.273246 3.372828 1.105833 19 O 4.997825 2.962833 5.635376 4.214896 2.659098 11 12 13 14 15 11 C 0.000000 12 H 2.698785 0.000000 13 H 4.657825 2.479157 0.000000 14 H 1.111150 3.178593 5.137036 0.000000 15 O 1.434756 4.008594 5.810689 2.020719 0.000000 16 S 2.740952 4.933746 6.169401 3.374548 1.672073 17 H 1.110509 2.443392 4.732761 1.812257 2.013156 18 H 3.056188 5.011026 5.888273 3.019573 2.826216 19 O 3.418818 4.985638 5.941657 4.327708 2.613028 16 17 18 19 16 S 0.000000 17 H 3.447597 0.000000 18 H 2.426498 4.154620 0.000000 19 O 1.458582 3.844852 3.578963 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9669088 0.7900861 0.6607947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5719820428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000346 -0.000229 -0.000542 Rot= 1.000000 0.000284 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771711213911E-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=1.04D-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=6.05D-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 -0.000069339 0.000038940 0.000112152 2 6 -0.000049281 0.000029037 0.000038778 3 6 -0.000024017 -0.000048123 -0.000051722 4 6 0.000025683 -0.000011343 -0.000079586 5 6 -0.000031707 -0.000044067 -0.000024602 6 6 -0.000040086 0.000036247 0.000070831 7 1 -0.000002324 0.000005335 -0.000019378 8 1 0.000002513 0.000015784 0.000016462 9 1 -0.000003976 0.000006037 0.000005228 10 6 -0.000016523 -0.000092272 -0.000073696 11 6 0.000128460 0.000018881 -0.000200109 12 1 -0.000002097 -0.000006776 -0.000003613 13 1 0.000000485 0.000005457 0.000012010 14 1 0.000015352 -0.000086760 -0.000204815 15 8 -0.000195297 0.000113235 0.000278952 16 16 0.000085457 -0.000020629 0.000059851 17 1 0.000057907 -0.000149400 0.000110512 18 1 -0.000005211 -0.000023779 -0.000015794 19 8 0.000124002 0.000214196 -0.000031460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278952 RMS 0.000084916 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 = 0.000000147 at pt 25 Maximum DWI gradient std dev = 0.263398254 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 11.95342 # 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 -2.817942 -1.070745 0.065015 2 6 0 -1.586311 -1.391509 0.636421 3 6 0 -0.535858 -0.459181 0.623576 4 6 0 -0.728499 0.800441 0.024934 5 6 0 -1.968943 1.109304 -0.553907 6 6 0 -3.010708 0.181168 -0.530561 7 1 0 0.889624 -1.879005 1.423241 8 1 0 -3.628722 -1.797805 0.077068 9 1 0 -1.436832 -2.370515 1.087929 10 6 0 0.788490 -0.802107 1.202276 11 6 0 0.357281 1.836220 0.001522 12 1 0 -2.120777 2.077891 -1.029200 13 1 0 -3.970077 0.427876 -0.981474 14 1 0 0.329371 2.459583 0.921111 15 8 0 1.700909 1.335924 -0.043290 16 16 0 2.085176 -0.290502 0.007340 17 1 0 0.286815 2.493976 -0.890636 18 1 0 0.961642 -0.270509 2.156576 19 8 0 1.807672 -0.979910 -1.247884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427738 1.404583 0.000000 4 C 2.805123 2.431955 1.407882 0.000000 5 C 2.420016 2.795953 2.429063 1.403265 0.000000 6 C 1.399698 2.421583 2.804811 2.429105 1.395442 7 H 4.030398 2.643292 2.165031 3.428267 4.583722 8 H 1.089094 2.156245 3.414146 3.894213 3.406506 9 H 2.154814 1.088420 2.163464 3.418576 3.884316 10 C 3.791027 2.511427 1.485392 2.501111 3.786966 11 C 4.305406 3.820848 2.540377 1.500768 2.499645 12 H 3.405474 3.885445 3.417656 2.163680 1.089549 13 H 2.160653 3.407358 3.893189 3.414599 2.156779 14 H 4.806422 4.310660 3.058812 2.162169 3.046502 15 O 5.120918 4.325126 2.944527 2.488658 3.712128 16 S 4.965146 3.884300 2.697781 3.017820 4.325545 17 H 4.822865 4.575752 3.419177 2.176509 2.668173 18 H 4.393206 3.171684 2.151323 2.923595 4.223615 19 O 4.809185 3.903735 3.043954 3.349907 4.371412 6 7 8 9 10 6 C 0.000000 7 H 4.824338 0.000000 8 H 2.160437 4.715318 0.000000 9 H 3.407005 2.401335 2.480770 0.000000 10 C 4.289926 1.103975 4.665755 2.724891 0.000000 11 C 3.790206 4.013423 5.394448 4.700611 2.930618 12 H 2.153643 5.543825 4.303342 4.973765 4.662372 13 H 1.088383 5.892457 2.488111 4.304737 5.378251 14 H 4.295888 4.403335 5.874033 5.145595 3.305823 15 O 4.875472 3.625557 6.183827 4.986258 2.637257 16 S 5.145858 2.440792 5.909777 4.230682 1.836031 17 H 4.043810 4.984011 5.889590 5.527111 3.936512 18 H 4.817082 1.769244 5.265779 3.362247 1.106013 19 O 5.007938 2.964135 5.654983 4.232802 2.659630 11 12 13 14 15 11 C 0.000000 12 H 2.694729 0.000000 13 H 4.655721 2.478858 0.000000 14 H 1.111307 3.154778 5.121807 0.000000 15 O 1.434447 4.015945 5.819349 2.018364 0.000000 16 S 2.740183 4.936977 6.177371 3.388332 1.671971 17 H 1.110655 2.447208 4.732669 1.812573 2.014631 18 H 3.073730 5.016518 5.887016 3.062604 2.822508 19 O 3.405178 4.983039 5.952749 4.326664 2.612572 16 17 18 19 16 S 0.000000 17 H 3.434207 0.000000 18 H 2.425272 4.169325 0.000000 19 O 1.458725 3.809004 3.579017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9722108 0.7881185 0.6593456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5155349101 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000321 -0.000240 -0.000570 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772098097851E-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=6.13D-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 -0.000058966 0.000034322 0.000098819 2 6 -0.000042313 0.000026459 0.000033279 3 6 -0.000020360 -0.000042999 -0.000045411 4 6 0.000026786 -0.000000373 -0.000070325 5 6 -0.000027710 -0.000038149 -0.000017930 6 6 -0.000034173 0.000034300 0.000064036 7 1 -0.000001999 0.000006386 -0.000018010 8 1 0.000002599 0.000013873 0.000014319 9 1 -0.000003321 0.000005348 0.000004427 10 6 -0.000014274 -0.000083569 -0.000065823 11 6 0.000134540 0.000024706 -0.000184569 12 1 -0.000001878 -0.000005763 -0.000002717 13 1 0.000001008 0.000004979 0.000011006 14 1 0.000021217 -0.000099534 -0.000211470 15 8 -0.000217498 0.000118179 0.000248720 16 16 0.000073918 -0.000019881 0.000052132 17 1 0.000058534 -0.000154090 0.000127834 18 1 -0.000004861 -0.000022274 -0.000015823 19 8 0.000108750 0.000198080 -0.000022494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248720 RMS 0.000082180 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 = 0.301820190 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 = 0.26583 NET REACTION COORDINATE UP TO THIS POINT = 12.21925 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001393 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 -2.556791 -1.162571 -0.211515 2 6 0 -1.470252 -1.393640 0.560410 3 6 0 -0.531216 -0.326276 0.904048 4 6 0 -0.805598 1.011681 0.374850 5 6 0 -1.979549 1.183433 -0.479114 6 6 0 -2.820103 0.158958 -0.748000 7 1 0 0.860260 -1.617228 1.903846 8 1 0 -3.261299 -1.957033 -0.457967 9 1 0 -1.256819 -2.385630 0.957651 10 6 0 0.625433 -0.611433 1.579787 11 6 0 0.071372 2.039773 0.556880 12 1 0 -2.153262 2.181566 -0.882348 13 1 0 -3.702767 0.287254 -1.370856 14 1 0 0.847966 2.050591 1.313838 15 8 0 1.741138 1.136416 -0.436740 16 16 0 2.028348 -0.270971 -0.276309 17 1 0 -0.005791 2.972324 0.011655 18 1 0 1.205409 0.140197 2.102398 19 8 0 1.777148 -1.375288 -1.140022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352711 0.000000 3 C 2.459029 1.462581 0.000000 4 C 2.852696 2.502352 1.464740 0.000000 5 C 2.430751 2.825119 2.507992 1.461819 0.000000 6 C 1.450375 2.438154 2.864214 2.458894 1.352176 7 H 4.044466 2.699278 2.145311 3.467575 4.646150 8 H 1.090065 2.135966 3.459453 3.941741 3.392028 9 H 2.133718 1.089678 2.184105 3.476346 3.914696 10 C 3.693111 2.458226 1.369589 2.476736 3.774459 11 C 4.213392 3.763634 2.466135 1.363519 2.452117 12 H 3.434545 3.915373 3.480159 2.182974 1.090432 13 H 2.181587 3.396956 3.950993 3.459172 2.137246 14 H 4.923767 4.219540 2.778411 2.166865 3.458538 15 O 4.879371 4.208149 3.016748 2.675837 3.721226 16 S 4.671471 3.768380 2.819161 3.178121 4.268449 17 H 4.863616 4.637610 3.457340 2.148423 2.708636 18 H 4.604948 3.448122 2.160904 2.790709 4.230426 19 O 4.437387 3.665708 3.256868 3.829234 4.593106 6 7 8 9 10 6 C 0.000000 7 H 4.871570 0.000000 8 H 2.180870 4.762445 0.000000 9 H 3.439191 2.442898 2.491106 0.000000 10 C 4.228926 1.082489 4.590182 2.660395 0.000000 11 C 3.687927 3.976219 5.301987 4.637769 2.895205 12 H 2.133932 5.592408 4.305327 5.004846 4.645868 13 H 1.087890 5.930594 2.462739 4.306845 5.314814 14 H 4.613479 3.714991 6.007196 4.923114 2.684515 15 O 4.675172 3.719791 5.881688 4.830826 2.892430 16 S 4.890277 2.816011 5.554833 4.097165 2.351420 17 H 4.051229 5.039288 5.925997 5.582800 3.962423 18 H 4.932532 1.801969 5.559256 3.708479 1.083717 19 O 4.862336 3.188159 5.117575 3.824393 3.050784 11 12 13 14 15 11 C 0.000000 12 H 2.653390 0.000000 13 H 4.586024 2.495600 0.000000 14 H 1.084528 3.721258 5.570109 0.000000 15 O 2.142768 4.056755 5.588359 2.167486 0.000000 16 S 3.140620 4.885497 5.861342 3.051478 1.445326 17 H 1.082994 2.456862 4.773737 1.809468 2.573593 18 H 2.698713 4.935237 6.014591 2.097426 2.779690 19 O 4.177534 5.307139 5.731213 4.315258 2.608555 16 17 18 19 16 S 0.000000 17 H 3.839220 0.000000 18 H 2.550399 3.722789 0.000000 19 O 1.424295 4.838074 3.624482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6487870 0.8074932 0.6868703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7065034367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= 0.012958 0.005892 0.008301 Rot= 0.999984 -0.005559 -0.000725 0.000337 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553110362620E-02 A.U. after 18 cycles NFock= 17 Conv=0.82D-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=3.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.13D-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=6.01D-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=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055392 -0.000006380 -0.000120168 2 6 0.000072700 -0.000029884 0.000020727 3 6 -0.000378843 0.000125781 0.000048817 4 6 -0.000514400 -0.000053479 0.000188208 5 6 -0.000101592 0.000096632 0.000058630 6 6 -0.000070924 -0.000159724 -0.000078147 7 1 -0.000089175 0.000012241 0.000129086 8 1 0.000004471 -0.000004353 -0.000012455 9 1 -0.000000175 -0.000007016 -0.000006571 10 6 -0.000588924 0.000099148 0.001218060 11 6 -0.000808611 0.000864626 0.000959457 12 1 -0.000020098 -0.000000546 -0.000010034 13 1 0.000005308 -0.000016736 -0.000018700 14 1 -0.000153647 0.000059992 -0.000098982 15 8 0.001649861 -0.000029927 -0.000829160 16 16 0.001147558 -0.000624706 -0.001531675 17 1 -0.000225114 0.000098758 0.000203759 18 1 -0.000078907 -0.000055460 0.000000669 19 8 0.000205902 -0.000368966 -0.000121520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001649861 RMS 0.000469083 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 = 0.000005662 at pt 16 Maximum DWI gradient std dev = 0.108619551 at pt 14 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.26576 # 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 -2.556440 -1.163831 -0.212228 2 6 0 -1.470921 -1.394401 0.559689 3 6 0 -0.532282 -0.325941 0.907208 4 6 0 -0.808323 1.015211 0.377568 5 6 0 -1.982666 1.183789 -0.479161 6 6 0 -2.820542 0.158670 -0.749183 7 1 0 0.850447 -1.614945 1.918997 8 1 0 -3.260610 -1.958130 -0.459957 9 1 0 -1.256623 -2.386414 0.956569 10 6 0 0.614136 -0.610140 1.593671 11 6 0 0.055587 2.048242 0.568403 12 1 0 -2.156667 2.181733 -0.882856 13 1 0 -3.702449 0.285007 -1.373623 14 1 0 0.847950 2.052255 1.308226 15 8 0 1.757308 1.132607 -0.443995 16 16 0 2.033516 -0.272254 -0.283598 17 1 0 -0.030860 2.986235 0.034369 18 1 0 1.204706 0.142770 2.101670 19 8 0 1.779098 -1.378710 -1.141256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351802 0.000000 3 C 2.460165 1.464042 0.000000 4 C 2.855170 2.505681 1.468130 0.000000 5 C 2.431417 2.826333 2.510959 1.463381 0.000000 6 C 1.451579 2.438576 2.866115 2.460133 1.351228 7 H 4.043823 2.699094 2.144106 3.470627 4.648721 8 H 1.090017 2.135522 3.460774 3.944099 3.391927 9 H 2.133148 1.089738 2.184642 3.479551 3.915969 10 C 3.690582 2.455941 1.366117 2.478722 3.776002 11 C 4.213013 3.765912 2.469235 1.360114 2.449315 12 H 3.435457 3.916621 3.483014 2.183454 1.090477 13 H 2.182042 3.396737 3.952898 3.460611 2.136708 14 H 4.923907 4.221008 2.778789 2.164446 3.458522 15 O 4.892419 4.220736 3.032381 2.696518 3.740490 16 S 4.676291 3.775106 2.829173 3.189163 4.276450 17 H 4.864403 4.641089 3.461760 2.146432 2.705933 18 H 4.605165 3.449576 2.159527 2.790335 4.231282 19 O 4.439161 3.668253 3.262975 3.838285 4.599526 6 7 8 9 10 6 C 0.000000 7 H 4.872480 0.000000 8 H 2.181320 4.762141 0.000000 9 H 3.439897 2.441553 2.491171 0.000000 10 C 4.228126 1.082273 4.587823 2.657215 0.000000 11 C 3.684920 3.984326 5.301482 4.640986 2.903472 12 H 2.133397 5.595345 4.305346 5.006150 4.648128 13 H 1.087955 5.931276 2.462047 4.306780 5.314040 14 H 4.612638 3.717715 6.007489 4.924904 2.687842 15 O 4.690246 3.735662 5.893421 4.840338 2.914806 16 S 4.895339 2.837939 5.558871 4.102768 2.377593 17 H 4.048630 5.049692 5.926415 5.587335 3.972576 18 H 4.932569 1.802341 5.560104 3.710279 1.083379 19 O 4.865588 3.206766 5.118452 3.825172 3.070450 11 12 13 14 15 11 C 0.000000 12 H 2.649158 0.000000 13 H 4.582935 2.495569 0.000000 14 H 1.084064 3.720931 5.569705 0.000000 15 O 2.181557 4.075839 5.602819 2.177834 0.000000 16 S 3.165883 4.892729 5.865150 3.056602 1.440713 17 H 1.082819 2.451037 4.770707 1.807578 2.619602 18 H 2.702259 4.935949 6.014820 2.098323 2.786675 19 O 4.199693 5.313546 5.733176 4.317235 2.606408 16 17 18 19 16 S 0.000000 17 H 3.870466 0.000000 18 H 2.559038 3.726345 0.000000 19 O 1.422867 4.869373 3.627863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6396390 0.8038512 0.6845363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3121244972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000396 0.000185 0.000270 Rot= 1.000000 -0.000030 0.000032 -0.000054 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.584604154261E-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=3.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.43D-05 Max=6.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.49D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.62D-07 Max=5.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.21D-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=3.17D-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 -0.000009055 -0.000096100 -0.000141949 2 6 -0.000001833 -0.000061790 -0.000033367 3 6 -0.000344324 0.000139403 0.000272555 4 6 -0.000530972 0.000217133 0.000314560 5 6 -0.000308589 0.000087318 0.000050227 6 6 -0.000083643 -0.000130027 -0.000138089 7 1 -0.000124825 0.000024902 0.000190270 8 1 0.000008996 -0.000011019 -0.000022886 9 1 0.000003484 -0.000008956 -0.000014138 10 6 -0.001191661 0.000184397 0.001773123 11 6 -0.001663592 0.001151317 0.001440800 12 1 -0.000036231 0.000000411 -0.000007347 13 1 0.000005681 -0.000024844 -0.000028642 14 1 -0.000110421 0.000058634 -0.000097881 15 8 0.002643149 -0.000397496 -0.001221481 16 16 0.001763688 -0.000639038 -0.002433845 17 1 -0.000286725 0.000114849 0.000296506 18 1 -0.000061875 -0.000021657 0.000003959 19 8 0.000328747 -0.000587438 -0.000202376 ------------------------------------------------------------------- Cartesian Forces: Max 0.002643149 RMS 0.000730682 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 = 0.000001799 at pt 14 Maximum DWI gradient std dev = 0.040949268 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 0.53152 # 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 -2.556097 -1.165077 -0.213112 2 6 0 -1.471563 -1.395003 0.559030 3 6 0 -0.533705 -0.325346 0.910354 4 6 0 -0.811383 1.018555 0.380342 5 6 0 -1.985936 1.184161 -0.478986 6 6 0 -2.821086 0.158234 -0.750388 7 1 0 0.839815 -1.612193 1.935149 8 1 0 -3.259640 -1.959419 -0.462283 9 1 0 -1.256230 -2.387085 0.955323 10 6 0 0.602966 -0.608483 1.607488 11 6 0 0.040250 2.056391 0.579886 12 1 0 -2.160341 2.181894 -0.883126 13 1 0 -3.702124 0.282676 -1.376537 14 1 0 0.846854 2.054504 1.303644 15 8 0 1.773533 1.129195 -0.451117 16 16 0 2.038846 -0.273693 -0.291030 17 1 0 -0.056121 2.999914 0.057795 18 1 0 1.203139 0.145451 2.101913 19 8 0 1.781111 -1.382385 -1.142567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351031 0.000000 3 C 2.461177 1.465323 0.000000 4 C 2.857353 2.508591 1.471085 0.000000 5 C 2.432014 2.827392 2.513534 1.464734 0.000000 6 C 1.452597 2.438921 2.867756 2.461221 1.350429 7 H 4.043162 2.698767 2.143067 3.473430 4.651077 8 H 1.089972 2.135150 3.461943 3.946177 3.391857 9 H 2.132651 1.089790 2.185139 3.482367 3.917080 10 C 3.688369 2.453884 1.363152 2.480630 3.777481 11 C 4.212804 3.768041 2.472106 1.357276 2.446922 12 H 3.436242 3.917706 3.485508 2.183894 1.090512 13 H 2.182413 3.396532 3.954547 3.461867 2.136252 14 H 4.924056 4.222393 2.779264 2.162274 3.458319 15 O 4.905714 4.233511 3.048383 2.717601 3.759974 16 S 4.681254 3.781918 2.839720 3.200695 4.284803 17 H 4.865226 4.644352 3.465877 2.144817 2.703568 18 H 4.605288 3.450726 2.158260 2.790056 4.232039 19 O 4.441000 3.670896 3.269585 3.847699 4.606315 6 7 8 9 10 6 C 0.000000 7 H 4.873266 0.000000 8 H 2.181695 4.761699 0.000000 9 H 3.440476 2.440066 2.491216 0.000000 10 C 4.227478 1.082077 4.585707 2.654308 0.000000 11 C 3.682372 3.991811 5.301143 4.643952 2.911043 12 H 2.132933 5.598098 4.305351 5.007283 4.650294 13 H 1.088015 5.931863 2.461432 4.306692 5.313414 14 H 4.611797 3.720687 6.007776 4.926663 2.691339 15 O 4.705619 3.752506 5.905293 4.849924 2.937279 16 S 4.900663 2.860967 5.562819 4.108205 2.403790 17 H 4.046398 5.059515 5.926888 5.591563 3.982019 18 H 4.932562 1.802533 5.560753 3.711725 1.083088 19 O 4.869037 3.226637 5.119074 3.825703 3.090267 11 12 13 14 15 11 C 0.000000 12 H 2.645515 0.000000 13 H 4.580285 2.495512 0.000000 14 H 1.083716 3.720405 5.569196 0.000000 15 O 2.219669 4.095139 5.617456 2.189547 0.000000 16 S 3.190951 4.900372 5.869123 3.063385 1.436702 17 H 1.082636 2.445859 4.768021 1.805908 2.665748 18 H 2.705655 4.936654 6.014985 2.099680 2.794828 19 O 4.221684 5.320379 5.735245 4.320762 2.605033 16 17 18 19 16 S 0.000000 17 H 3.902187 0.000000 18 H 2.569098 3.729894 0.000000 19 O 1.421528 4.901105 3.632490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6305136 0.8001262 0.6821439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9122790609 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000424 0.000194 0.000306 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.627071143225E-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=1.41D-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=2.27D-04 Max=2.95D-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=1.78D-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=2.03D-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 0.000008650 -0.000141050 -0.000188435 2 6 -0.000033248 -0.000056882 -0.000050133 3 6 -0.000400451 0.000183521 0.000372047 4 6 -0.000632091 0.000320301 0.000414801 5 6 -0.000443737 0.000090668 0.000094709 6 6 -0.000110246 -0.000149543 -0.000177318 7 1 -0.000152749 0.000039918 0.000229338 8 1 0.000014754 -0.000016833 -0.000032572 9 1 0.000005908 -0.000007805 -0.000016981 10 6 -0.001488072 0.000301888 0.002081556 11 6 -0.002026915 0.001285502 0.001701032 12 1 -0.000049352 0.000001073 -0.000001887 13 1 0.000006898 -0.000031078 -0.000037448 14 1 -0.000110654 0.000065151 -0.000082255 15 8 0.003217101 -0.000469156 -0.001403183 16 16 0.002187234 -0.000768812 -0.002998745 17 1 -0.000332559 0.000126439 0.000345749 18 1 -0.000070813 -0.000003753 0.000018504 19 8 0.000410342 -0.000769547 -0.000268777 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217101 RMS 0.000885953 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 = 0.000001231 at pt 33 Maximum DWI gradient std dev = 0.022720820 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 0.79731 # 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 -2.555744 -1.166355 -0.214249 2 6 0 -1.472208 -1.395428 0.558442 3 6 0 -0.535575 -0.324443 0.913510 4 6 0 -0.814933 1.021760 0.383315 5 6 0 -1.989511 1.184565 -0.478440 6 6 0 -2.821765 0.157611 -0.751647 7 1 0 0.828593 -1.608750 1.952023 8 1 0 -3.258311 -1.960980 -0.465076 9 1 0 -1.255696 -2.387577 0.954046 10 6 0 0.591944 -0.606251 1.621135 11 6 0 0.025451 2.064135 0.591235 12 1 0 -2.164535 2.182099 -0.882880 13 1 0 -3.701774 0.280202 -1.379700 14 1 0 0.844531 2.057312 1.300338 15 8 0 1.789931 1.126214 -0.457944 16 16 0 2.044389 -0.275341 -0.298656 17 1 0 -0.081295 3.013053 0.081409 18 1 0 1.200501 0.148553 2.103188 19 8 0 1.783212 -1.386378 -1.144001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350399 0.000000 3 C 2.462060 1.466411 0.000000 4 C 2.859257 2.511070 1.473570 0.000000 5 C 2.432538 2.828266 2.515663 1.465865 0.000000 6 C 1.453426 2.439173 2.869109 2.462167 1.349786 7 H 4.042547 2.698380 2.142174 3.475860 4.653114 8 H 1.089928 2.134854 3.462953 3.947986 3.391826 9 H 2.132235 1.089835 2.185576 3.484765 3.917997 10 C 3.686501 2.452109 1.360679 2.482322 3.778776 11 C 4.212770 3.769964 2.474654 1.354999 2.444979 12 H 3.436895 3.918599 3.487589 2.184276 1.090541 13 H 2.182702 3.396336 3.955910 3.462944 2.135880 14 H 4.924213 4.223636 2.779763 2.160352 3.457967 15 O 4.919365 4.246559 3.064844 2.739333 3.779948 16 S 4.686390 3.788887 2.850960 3.212986 4.293716 17 H 4.865980 4.647247 3.469530 2.143507 2.701498 18 H 4.605310 3.451593 2.157086 2.789700 4.232529 19 O 4.442903 3.673711 3.276863 3.857743 4.613692 6 7 8 9 10 6 C 0.000000 7 H 4.873908 0.000000 8 H 2.181999 4.761220 0.000000 9 H 3.440922 2.438604 2.491257 0.000000 10 C 4.226936 1.081894 4.583888 2.651774 0.000000 11 C 3.680327 3.998358 5.300984 4.646580 2.917631 12 H 2.132539 5.600538 4.305346 5.008216 4.652221 13 H 1.088069 5.932347 2.460913 4.306590 5.312892 14 H 4.610991 3.723568 6.008050 4.928277 2.694676 15 O 4.721461 3.769900 5.917395 4.859659 2.959591 16 S 4.906333 2.884736 5.566659 4.113559 2.429959 17 H 4.044467 5.068349 5.927316 5.595313 3.990410 18 H 4.932423 1.802577 5.561215 3.712868 1.082796 19 O 4.872746 3.247478 5.119380 3.826116 3.110257 11 12 13 14 15 11 C 0.000000 12 H 2.642531 0.000000 13 H 4.578122 2.495424 0.000000 14 H 1.083405 3.719744 5.568627 0.000000 15 O 2.256959 4.115005 5.632423 2.202789 0.000000 16 S 3.215769 4.908704 5.873302 3.072086 1.433346 17 H 1.082480 2.441358 4.765625 1.804545 2.711559 18 H 2.708541 4.937143 6.014993 2.101105 2.804040 19 O 4.243443 5.327937 5.737431 4.326074 2.604580 16 17 18 19 16 S 0.000000 17 H 3.934021 0.000000 18 H 2.580831 3.733088 0.000000 19 O 1.420290 4.932850 3.638654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6214510 0.7962915 0.6796680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5061830560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.675126822881E-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=2.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-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=4.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.67D-08 Max=9.74D-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=2.95D-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 0.000026163 -0.000170705 -0.000232770 2 6 -0.000054134 -0.000038018 -0.000054540 3 6 -0.000451124 0.000226301 0.000433801 4 6 -0.000711213 0.000375360 0.000482291 5 6 -0.000547120 0.000091860 0.000149342 6 6 -0.000133953 -0.000166577 -0.000200143 7 1 -0.000166863 0.000053372 0.000247440 8 1 0.000020948 -0.000021744 -0.000041153 9 1 0.000008163 -0.000005435 -0.000018071 10 6 -0.001620250 0.000413392 0.002181414 11 6 -0.002162231 0.001291669 0.001792751 12 1 -0.000060373 0.000002090 0.000006084 13 1 0.000007369 -0.000034819 -0.000042841 14 1 -0.000110155 0.000068579 -0.000059026 15 8 0.003498413 -0.000482067 -0.001435981 16 16 0.002420964 -0.000857160 -0.003288988 17 1 -0.000345141 0.000122718 0.000362197 18 1 -0.000078348 0.000013478 0.000033226 19 8 0.000458885 -0.000882295 -0.000315033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498413 RMS 0.000958538 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 = 0.000000843 at pt 33 Maximum DWI gradient std dev = 0.015948955 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 1.06312 # 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 -2.555342 -1.167679 -0.215651 2 6 0 -1.472861 -1.395683 0.557922 3 6 0 -0.537867 -0.323239 0.916727 4 6 0 -0.818968 1.024875 0.386499 5 6 0 -1.993433 1.185010 -0.477524 6 6 0 -2.822586 0.156826 -0.752953 7 1 0 0.817025 -1.604628 1.969305 8 1 0 -3.256582 -1.962817 -0.468376 9 1 0 -1.255032 -2.387888 0.952771 10 6 0 0.581074 -0.603440 1.634535 11 6 0 0.011125 2.071466 0.602420 12 1 0 -2.169323 2.182382 -0.882045 13 1 0 -3.701441 0.277592 -1.383056 14 1 0 0.841113 2.060511 1.298255 15 8 0 1.806526 1.123530 -0.464464 16 16 0 2.050124 -0.277179 -0.306437 17 1 0 -0.106008 3.025479 0.104827 18 1 0 1.196924 0.152157 2.105324 19 8 0 1.785405 -1.390620 -1.145561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349876 0.000000 3 C 2.462837 1.467342 0.000000 4 C 2.860922 2.513178 1.475660 0.000000 5 C 2.432996 2.828979 2.517425 1.466816 0.000000 6 C 1.454107 2.439352 2.870233 2.462995 1.349266 7 H 4.042007 2.698006 2.141403 3.477936 4.654861 8 H 1.089886 2.134617 3.463834 3.949567 3.391821 9 H 2.131883 1.089874 2.185955 3.486799 3.918748 10 C 3.684923 2.450590 1.358598 2.483772 3.779872 11 C 4.212844 3.771646 2.476852 1.353155 2.443427 12 H 3.437442 3.919326 3.489322 2.184602 1.090562 13 H 2.182931 3.396148 3.957045 3.463872 2.135577 14 H 4.924331 4.224671 2.780183 2.158636 3.457534 15 O 4.933300 4.259823 3.081722 2.761719 3.800480 16 S 4.691647 3.795997 2.862856 3.226018 4.303211 17 H 4.866675 4.649759 3.472693 2.142444 2.699784 18 H 4.605257 3.452248 2.155983 2.789232 4.232761 19 O 4.444831 3.676708 3.284802 3.868409 4.621663 6 7 8 9 10 6 C 0.000000 7 H 4.874441 0.000000 8 H 2.182252 4.760763 0.000000 9 H 3.441263 2.437264 2.491295 0.000000 10 C 4.226465 1.081722 4.582330 2.649592 0.000000 11 C 3.678695 4.003937 5.300939 4.648842 2.923221 12 H 2.132204 5.602671 4.305338 5.008977 4.653887 13 H 1.088118 5.932758 2.460482 4.306483 5.312439 14 H 4.610223 3.726142 6.008266 4.929649 2.697654 15 O 4.737766 3.787505 5.929640 4.869471 2.981603 16 S 4.912335 2.908893 5.570344 4.118829 2.455998 17 H 4.042864 5.076038 5.927713 5.598554 3.997642 18 H 4.932163 1.802531 5.561544 3.713798 1.082516 19 O 4.876711 3.268938 5.119338 3.826460 3.130336 11 12 13 14 15 11 C 0.000000 12 H 2.640131 0.000000 13 H 4.576379 2.495320 0.000000 14 H 1.083137 3.719043 5.568036 0.000000 15 O 2.293532 4.135567 5.647754 2.217461 0.000000 16 S 3.240319 4.917773 5.877702 3.082456 1.430489 17 H 1.082340 2.437622 4.763593 1.803460 2.756680 18 H 2.710827 4.937388 6.014858 2.102327 2.814070 19 O 4.264920 5.336259 5.739758 4.332924 2.604859 16 17 18 19 16 S 0.000000 17 H 3.965550 0.000000 18 H 2.594006 3.735719 0.000000 19 O 1.419140 4.964156 3.646194 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6125216 0.7923592 0.6771168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0965313109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.725126652355E-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=8.55D-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 0.000044179 -0.000188866 -0.000272731 2 6 -0.000066345 -0.000014071 -0.000050804 3 6 -0.000495200 0.000264204 0.000468790 4 6 -0.000771629 0.000397556 0.000524797 5 6 -0.000623979 0.000093293 0.000204870 6 6 -0.000154650 -0.000179724 -0.000209786 7 1 -0.000170017 0.000064308 0.000249672 8 1 0.000027110 -0.000025606 -0.000048519 9 1 0.000010000 -0.000002617 -0.000017832 10 6 -0.001639141 0.000509041 0.002146543 11 6 -0.002151766 0.001224722 0.001775873 12 1 -0.000069558 0.000003383 0.000015067 13 1 0.000006995 -0.000036706 -0.000045290 14 1 -0.000110654 0.000069358 -0.000035145 15 8 0.003583312 -0.000465995 -0.001380217 16 16 0.002518478 -0.000915127 -0.003378459 17 1 -0.000335654 0.000111485 0.000355021 18 1 -0.000084562 0.000027865 0.000045244 19 8 0.000483081 -0.000936501 -0.000347094 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583312 RMS 0.000975446 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= -0.0002825095 Current lowest Hessian eigenvalue = 0.0000091193 Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000567 at pt 67 Maximum DWI gradient std dev = 0.012479613 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.32893 # 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 -2.554857 -1.169066 -0.217331 2 6 0 -1.473525 -1.395780 0.557470 3 6 0 -0.540568 -0.321744 0.920048 4 6 0 -0.823492 1.027944 0.389905 5 6 0 -1.997746 1.185510 -0.476230 6 6 0 -2.823556 0.155901 -0.754295 7 1 0 0.805335 -1.599845 1.986709 8 1 0 -3.254412 -1.964939 -0.472231 9 1 0 -1.254245 -2.388017 0.951525 10 6 0 0.570371 -0.600054 1.647620 11 6 0 -0.002775 2.078390 0.613399 12 1 0 -2.174780 2.182777 -0.880551 13 1 0 -3.701169 0.274851 -1.386548 14 1 0 0.836698 2.063982 1.297336 15 8 0 1.823342 1.121043 -0.470670 16 16 0 2.056037 -0.279197 -0.314327 17 1 0 -0.129975 3.037090 0.127709 18 1 0 1.192507 0.156320 2.108181 19 8 0 1.787691 -1.395049 -1.147262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349443 0.000000 3 C 2.463523 1.468136 0.000000 4 C 2.862379 2.514967 1.477415 0.000000 5 C 2.433398 2.829558 2.518884 1.467614 0.000000 6 C 1.454670 2.439472 2.871168 2.463719 1.348843 7 H 4.041566 2.697697 2.140739 3.479675 4.656344 8 H 1.089846 2.134428 3.464603 3.950949 3.391836 9 H 2.131586 1.089907 2.186278 3.488518 3.919359 10 C 3.683595 2.449310 1.356835 2.484970 3.780767 11 C 4.212981 3.773075 2.478689 1.351652 2.442220 12 H 3.437902 3.919914 3.490764 2.184875 1.090577 13 H 2.183116 3.395970 3.957993 3.464673 2.135328 14 H 4.924374 4.225457 2.780449 2.157090 3.457069 15 O 4.947465 4.273266 3.099000 2.784778 3.821636 16 S 4.696980 3.803235 2.875387 3.239791 4.313321 17 H 4.867325 4.651898 3.475364 2.141584 2.698455 18 H 4.605149 3.452745 2.154938 2.788629 4.232745 19 O 4.446748 3.679897 3.293409 3.879697 4.630238 6 7 8 9 10 6 C 0.000000 7 H 4.874895 0.000000 8 H 2.182466 4.760380 0.000000 9 H 3.441523 2.436123 2.491333 0.000000 10 C 4.226039 1.081560 4.581009 2.647751 0.000000 11 C 3.677412 4.008546 5.300967 4.650732 2.927827 12 H 2.131919 5.604507 4.305331 5.009595 4.655282 13 H 1.088162 5.933121 2.460128 4.306378 5.312032 14 H 4.609493 3.728250 6.008390 4.930713 2.700133 15 O 4.754536 3.805034 5.941959 4.879312 3.003209 16 S 4.918670 2.933110 5.573825 4.124012 2.481811 17 H 4.041604 5.082505 5.928096 5.601290 4.003677 18 H 4.931789 1.802435 5.561776 3.714580 1.082253 19 O 4.880929 3.290705 5.118910 3.826783 3.150436 11 12 13 14 15 11 C 0.000000 12 H 2.638255 0.000000 13 H 4.575004 2.495211 0.000000 14 H 1.082909 3.718373 5.567446 0.000000 15 O 2.329468 4.156953 5.663488 2.233484 0.000000 16 S 3.264598 4.927650 5.882351 3.094307 1.428028 17 H 1.082210 2.434680 4.761971 1.802615 2.800846 18 H 2.712458 4.937375 6.014586 2.103152 2.824733 19 O 4.286079 5.345386 5.742248 4.341123 2.605718 16 17 18 19 16 S 0.000000 17 H 3.996474 0.000000 18 H 2.608430 3.737655 0.000000 19 O 1.418068 4.994682 3.654983 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6037757 0.7883380 0.6744935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6851197580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774702497500E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=5.57D-06 Max=6.80D-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=8.35D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.45D-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 0.000063044 -0.000198961 -0.000305828 2 6 -0.000072572 0.000009364 -0.000042987 3 6 -0.000528614 0.000293898 0.000486260 4 6 -0.000812705 0.000400498 0.000547857 5 6 -0.000679520 0.000094962 0.000254862 6 6 -0.000171649 -0.000186933 -0.000208850 7 1 -0.000164721 0.000072070 0.000240169 8 1 0.000032888 -0.000028333 -0.000054529 9 1 0.000011362 0.000000159 -0.000016722 10 6 -0.001586043 0.000582356 0.002027732 11 6 -0.002057191 0.001120732 0.001689551 12 1 -0.000077010 0.000004777 0.000024019 13 1 0.000005886 -0.000037183 -0.000045258 14 1 -0.000110050 0.000067709 -0.000013391 15 8 0.003538926 -0.000443241 -0.001276016 16 16 0.002519779 -0.000946362 -0.003323096 17 1 -0.000312530 0.000097401 0.000331860 18 1 -0.000088335 0.000039510 0.000053723 19 8 0.000489056 -0.000942423 -0.000369355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538926 RMS 0.000955798 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 = 0.000000370 at pt 33 Maximum DWI gradient std dev = 0.010573673 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.59474 # 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 -2.554261 -1.170522 -0.219297 2 6 0 -1.474199 -1.395729 0.557086 3 6 0 -0.543669 -0.319967 0.923505 4 6 0 -0.828508 1.031000 0.393541 5 6 0 -2.002486 1.186074 -0.474554 6 6 0 -2.824687 0.154852 -0.755656 7 1 0 0.793726 -1.594446 2.003968 8 1 0 -3.251760 -1.967349 -0.476676 9 1 0 -1.253342 -2.387972 0.950324 10 6 0 0.559854 -0.596117 1.660331 11 6 0 -0.016295 2.084934 0.624125 12 1 0 -2.180972 2.183308 -0.878345 13 1 0 -3.701001 0.271984 -1.390113 14 1 0 0.831383 2.067643 1.297489 15 8 0 1.840396 1.118664 -0.476567 16 16 0 2.062119 -0.281396 -0.322273 17 1 0 -0.153006 3.047850 0.149766 18 1 0 1.187346 0.161065 2.111636 19 8 0 1.790065 -1.399599 -1.149123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349082 0.000000 3 C 2.464127 1.468814 0.000000 4 C 2.863650 2.516481 1.478887 0.000000 5 C 2.433754 2.830031 2.520095 1.468285 0.000000 6 C 1.455138 2.439551 2.871946 2.464349 1.348499 7 H 4.041242 2.697488 2.140169 3.481104 4.657592 8 H 1.089808 2.134277 3.465275 3.952154 3.391868 9 H 2.131335 1.089936 2.186550 3.489966 3.919860 10 C 3.682480 2.448245 1.355335 2.485924 3.781472 11 C 4.213149 3.774254 2.480182 1.350421 2.441311 12 H 3.438294 3.920395 3.491964 2.185101 1.090587 13 H 2.183265 3.395806 3.958785 3.465363 2.135125 14 H 4.924321 4.225973 2.780524 2.155688 3.456604 15 O 4.961811 4.286858 3.116669 2.808526 3.843473 16 S 4.702351 3.810584 2.888526 3.254304 4.324080 17 H 4.867946 4.653693 3.477568 2.140891 2.697510 18 H 4.604997 3.453123 2.153941 2.787886 4.232500 19 O 4.448620 3.683285 3.302682 3.891600 4.639417 6 7 8 9 10 6 C 0.000000 7 H 4.875292 0.000000 8 H 2.182649 4.760106 0.000000 9 H 3.441722 2.435228 2.491371 0.000000 10 C 4.225643 1.081408 4.579900 2.646231 0.000000 11 C 3.676421 4.012223 5.301037 4.652266 2.931502 12 H 2.131678 5.606067 4.305331 5.010103 4.656416 13 H 1.088202 5.933457 2.459837 4.306280 5.311657 14 H 4.608797 3.729802 6.008401 4.931441 2.702036 15 O 4.771773 3.822242 5.954287 4.889144 3.024334 16 S 4.925342 2.957079 5.577059 4.129097 2.507303 17 H 4.040681 5.087758 5.928484 5.603552 4.008550 18 H 4.931309 1.802317 5.561940 3.715265 1.082010 19 O 4.885393 3.312497 5.118059 3.827125 3.170495 11 12 13 14 15 11 C 0.000000 12 H 2.636840 0.000000 13 H 4.573948 2.495105 0.000000 14 H 1.082717 3.717784 5.566875 0.000000 15 O 2.364846 4.179269 5.679658 2.250765 0.000000 16 S 3.288615 4.938401 5.887279 3.107463 1.425881 17 H 1.082088 2.432508 4.760769 1.801970 2.843888 18 H 2.713432 4.937107 6.014191 2.103470 2.835889 19 O 4.306892 5.355341 5.744917 4.350489 2.607013 16 17 18 19 16 S 0.000000 17 H 4.026596 0.000000 18 H 2.623912 3.738851 0.000000 19 O 1.417065 5.024186 3.664900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5952513 0.7842368 0.6717998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2733002862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.822375345689E-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=7.03D-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=7.89D-08 Max=6.43D-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 0.000081762 -0.000203048 -0.000330648 2 6 -0.000074455 0.000029619 -0.000033920 3 6 -0.000550086 0.000314392 0.000490958 4 6 -0.000835504 0.000392145 0.000555505 5 6 -0.000717296 0.000096488 0.000296417 6 6 -0.000184910 -0.000188147 -0.000199544 7 1 -0.000153620 0.000076496 0.000222858 8 1 0.000038017 -0.000029921 -0.000059061 9 1 0.000012319 0.000002629 -0.000015182 10 6 -0.001489478 0.000631096 0.001861442 11 6 -0.001917979 0.001003569 0.001561370 12 1 -0.000082768 0.000006047 0.000032206 13 1 0.000004254 -0.000036610 -0.000043320 14 1 -0.000107871 0.000064464 0.000004543 15 8 0.003411979 -0.000422441 -0.001149959 16 16 0.002456364 -0.000956955 -0.003166441 17 1 -0.000282522 0.000083387 0.000299369 18 1 -0.000089559 0.000048345 0.000058804 19 8 0.000481353 -0.000911556 -0.000385398 ------------------------------------------------------------------- Cartesian Forces: Max 0.003411979 RMS 0.000913123 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 = 0.000000230 at pt 33 Maximum DWI gradient std dev = 0.009187386 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 1.86055 # 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 -2.553529 -1.172054 -0.221551 2 6 0 -1.474879 -1.395543 0.556764 3 6 0 -0.547155 -0.317919 0.927117 4 6 0 -0.834014 1.034072 0.397405 5 6 0 -2.007682 1.186713 -0.472493 6 6 0 -2.825988 0.153698 -0.757013 7 1 0 0.782371 -1.588495 2.020844 8 1 0 -3.248601 -1.970042 -0.481734 9 1 0 -1.252319 -2.387762 0.949173 10 6 0 0.549543 -0.591667 1.672620 11 6 0 -0.029480 2.091137 0.634544 12 1 0 -2.187954 2.183992 -0.875393 13 1 0 -3.700979 0.269000 -1.393690 14 1 0 0.825265 2.071451 1.298586 15 8 0 1.857697 1.116320 -0.482163 16 16 0 2.068362 -0.283778 -0.330213 17 1 0 -0.175006 3.057779 0.170771 18 1 0 1.181530 0.166388 2.115584 19 8 0 1.792521 -1.404204 -1.151171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348780 0.000000 3 C 2.464655 1.469390 0.000000 4 C 2.864757 2.517763 1.480122 0.000000 5 C 2.434071 2.830423 2.521104 1.468850 0.000000 6 C 1.455531 2.439601 2.872594 2.464894 1.348219 7 H 4.041038 2.697395 2.139682 3.482256 4.658637 8 H 1.089773 2.134155 3.465860 3.953204 3.391912 9 H 2.131124 1.089962 2.186777 3.491185 3.920278 10 C 3.681548 2.447373 1.354053 2.486650 3.782003 11 C 4.213328 3.775203 2.481357 1.349405 2.440655 12 H 3.438633 3.920793 3.492968 2.185289 1.090592 13 H 2.183388 3.395658 3.959447 3.465955 2.134960 14 H 4.924164 4.226229 2.780398 2.154411 3.456165 15 O 4.976293 4.300568 3.134713 2.832969 3.866032 16 S 4.707730 3.818024 2.902236 3.269548 4.335519 17 H 4.868550 4.655184 3.479352 2.140338 2.696920 18 H 4.604812 3.453412 2.152988 2.787011 4.232054 19 O 4.450420 3.686871 3.312609 3.904095 4.649193 6 7 8 9 10 6 C 0.000000 7 H 4.875651 0.000000 8 H 2.182808 4.759959 0.000000 9 H 3.441877 2.434599 2.491410 0.000000 10 C 4.225269 1.081265 4.578980 2.645003 0.000000 11 C 3.675671 4.015049 5.301131 4.653478 2.934332 12 H 2.131477 5.607376 4.305338 5.010527 4.657311 13 H 1.088237 5.933780 2.459596 4.306195 5.311303 14 H 4.608136 3.730776 6.008294 4.931838 2.703353 15 O 4.789477 3.838931 5.966566 4.898930 3.044926 16 S 4.932363 2.980524 5.580013 4.134066 2.532379 17 H 4.040071 5.091876 5.928890 5.605393 4.012353 18 H 4.930737 1.802197 5.562055 3.715887 1.081791 19 O 4.890096 3.334073 5.116759 3.827516 3.190455 11 12 13 14 15 11 C 0.000000 12 H 2.635819 0.000000 13 H 4.573162 2.495009 0.000000 14 H 1.082557 3.717303 5.566333 0.000000 15 O 2.399738 4.202600 5.696289 2.269198 0.000000 16 S 3.312389 4.950085 5.892524 3.121759 1.423989 17 H 1.081971 2.431034 4.759970 1.801487 2.885735 18 H 2.713795 4.936607 6.013686 2.103253 2.847431 19 O 4.327340 5.366133 5.747778 4.360856 2.608613 16 17 18 19 16 S 0.000000 17 H 4.055822 0.000000 18 H 2.640273 3.739336 0.000000 19 O 1.416126 5.052522 3.675834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5869773 0.7800644 0.6690364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8620772082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867284424959E-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=7.41D-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=5.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.92D-08 Max=5.78D-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=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098891 -0.000202347 -0.000346482 2 6 -0.000072918 0.000045751 -0.000025686 3 6 -0.000559434 0.000326013 0.000485175 4 6 -0.000841735 0.000377253 0.000550718 5 6 -0.000739996 0.000097317 0.000328561 6 6 -0.000194773 -0.000184213 -0.000183793 7 1 -0.000139086 0.000077804 0.000201077 8 1 0.000042293 -0.000030422 -0.000062003 9 1 0.000012993 0.000004681 -0.000013575 10 6 -0.001369403 0.000656022 0.001673186 11 6 -0.001759659 0.000888055 0.001410964 12 1 -0.000086878 0.000006994 0.000039190 13 1 0.000002287 -0.000035288 -0.000040021 14 1 -0.000104155 0.000060480 0.000017968 15 8 0.003235164 -0.000406315 -0.001018674 16 16 0.002351818 -0.000952443 -0.002942958 17 1 -0.000250506 0.000070911 0.000262767 18 1 -0.000088515 0.000054451 0.000061039 19 8 0.000463612 -0.000854702 -0.000397453 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235164 RMS 0.000856983 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 = 0.000000133 at pt 33 Maximum DWI gradient std dev = 0.008113595 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 2.12637 # 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 -2.552648 -1.173661 -0.224085 2 6 0 -1.475556 -1.395233 0.556494 3 6 0 -0.551002 -0.315613 0.930885 4 6 0 -0.839996 1.037183 0.401490 5 6 0 -2.013357 1.187433 -0.470044 6 6 0 -2.827473 0.152454 -0.758340 7 1 0 0.771408 -1.582070 2.037137 8 1 0 -3.244922 -1.973007 -0.487403 9 1 0 -1.251169 -2.387397 0.948061 10 6 0 0.539461 -0.586756 1.684443 11 6 0 -0.042377 2.097051 0.644601 12 1 0 -2.195767 2.184838 -0.871672 13 1 0 -3.701143 0.265908 -1.397214 14 1 0 0.818443 2.075396 1.300473 15 8 0 1.875251 1.113947 -0.487473 16 16 0 2.074763 -0.286352 -0.338079 17 1 0 -0.195966 3.066937 0.190563 18 1 0 1.175144 0.172255 2.119936 19 8 0 1.795046 -1.408798 -1.153435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348528 0.000000 3 C 2.465115 1.469880 0.000000 4 C 2.865720 2.518851 1.481160 0.000000 5 C 2.434357 2.830755 2.521950 1.469327 0.000000 6 C 1.455863 2.439632 2.873132 2.465363 1.347992 7 H 4.040950 2.697417 2.139270 3.483167 4.659508 8 H 1.089740 2.134057 3.466367 3.954117 3.391966 9 H 2.130946 1.089983 2.186965 3.492213 3.920632 10 C 3.680771 2.446670 1.352951 2.487177 3.782385 11 C 4.213506 3.775952 2.482259 1.348562 2.440205 12 H 3.438931 3.921131 3.493811 2.185444 1.090594 13 H 2.183490 3.395527 3.960000 3.466463 2.134824 14 H 4.923912 4.226251 2.780090 2.153248 3.455763 15 O 4.990873 4.314366 3.153108 2.858096 3.889342 16 S 4.713093 3.825525 2.916466 3.285503 4.347665 17 H 4.869143 4.656417 3.480772 2.139899 2.696637 18 H 4.604602 3.453633 2.152078 2.786027 4.231444 19 O 4.452126 3.690647 3.323159 3.917150 4.659547 6 7 8 9 10 6 C 0.000000 7 H 4.875983 0.000000 8 H 2.182946 4.759941 0.000000 9 H 3.442002 2.434226 2.491451 0.000000 10 C 4.224910 1.081130 4.578226 2.644034 0.000000 11 C 3.675114 4.017130 5.301236 4.654411 2.936431 12 H 2.131310 5.608466 4.305353 5.010890 4.657996 13 H 1.088270 5.934097 2.459397 4.306125 5.310966 14 H 4.607507 3.731212 6.008078 4.931938 2.704130 15 O 4.807645 3.854949 5.978751 4.908632 3.064954 16 S 4.939746 3.003209 5.582666 4.138885 2.556949 17 H 4.039735 5.094989 5.929318 5.606872 4.015222 18 H 4.930092 1.802087 5.562135 3.716464 1.081594 19 O 4.895027 3.355235 5.114999 3.827972 3.210264 11 12 13 14 15 11 C 0.000000 12 H 2.635124 0.000000 13 H 4.572599 2.494924 0.000000 14 H 1.082427 3.716941 5.565826 0.000000 15 O 2.434211 4.227009 5.713403 2.288663 0.000000 16 S 3.335949 4.962754 5.898123 3.137045 1.422309 17 H 1.081859 2.430154 4.759524 1.801133 2.926404 18 H 2.713634 4.935914 6.013093 2.102546 2.859285 19 O 4.347417 5.377750 5.750841 4.372074 2.610399 16 17 18 19 16 S 0.000000 17 H 4.084143 0.000000 18 H 2.657343 3.739198 0.000000 19 O 1.415250 5.079632 3.687677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5789763 0.7758304 0.6662032 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4522226916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.908993179200E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-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=7.44D-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=6.75D-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 0.000113069 -0.000197738 -0.000353165 2 6 -0.000068470 0.000057752 -0.000019814 3 6 -0.000557132 0.000329718 0.000470196 4 6 -0.000833487 0.000358744 0.000535770 5 6 -0.000749907 0.000096949 0.000351293 6 6 -0.000201854 -0.000176271 -0.000163242 7 1 -0.000123056 0.000076504 0.000177447 8 1 0.000045560 -0.000029934 -0.000063292 9 1 0.000013520 0.000006295 -0.000012187 10 6 -0.001239608 0.000660049 0.001480250 11 6 -0.001598312 0.000782390 0.001252396 12 1 -0.000089418 0.000007481 0.000044747 13 1 0.000000138 -0.000033455 -0.000035822 14 1 -0.000099249 0.000056422 0.000026905 15 8 0.003031386 -0.000394730 -0.000891790 16 16 0.002223264 -0.000937173 -0.002679976 17 1 -0.000219622 0.000060470 0.000225854 18 1 -0.000085674 0.000058032 0.000061085 19 8 0.000438852 -0.000781505 -0.000406653 ------------------------------------------------------------------- Cartesian Forces: Max 0.003031386 RMS 0.000794100 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 = 0.000000065 at pt 33 Maximum DWI gradient std dev = 0.007258690 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.39218 # 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 -2.551613 -1.175338 -0.226880 2 6 0 -1.476214 -1.394810 0.556257 3 6 0 -0.555178 -0.313066 0.934793 4 6 0 -0.846435 1.040349 0.405774 5 6 0 -2.019524 1.188235 -0.467209 6 6 0 -2.829158 0.151135 -0.759605 7 1 0 0.760939 -1.575259 2.052691 8 1 0 -3.240731 -1.976225 -0.493649 9 1 0 -1.249871 -2.386890 0.946962 10 6 0 0.529627 -0.581444 1.695766 11 6 0 -0.055033 2.102737 0.654243 12 1 0 -2.204434 2.185843 -0.867182 13 1 0 -3.701538 0.262720 -1.400617 14 1 0 0.811008 2.079500 1.302975 15 8 0 1.893057 1.111491 -0.492509 16 16 0 2.081318 -0.289127 -0.345802 17 1 0 -0.215949 3.075411 0.209044 18 1 0 1.168270 0.178617 2.124619 19 8 0 1.797629 -1.413322 -1.155943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348315 0.000000 3 C 2.465512 1.470295 0.000000 4 C 2.866558 2.519775 1.482034 0.000000 5 C 2.434616 2.831040 2.522662 1.469731 0.000000 6 C 1.456145 2.439650 2.873578 2.465766 1.347805 7 H 4.040962 2.697541 2.138922 3.483876 4.660233 8 H 1.089710 2.133978 3.466805 3.954913 3.392027 9 H 2.130797 1.090002 2.187120 3.493081 3.920939 10 C 3.680125 2.446108 1.352002 2.487536 3.782644 11 C 4.213677 3.776532 2.482933 1.347858 2.439918 12 H 3.439195 3.921423 3.494525 2.185575 1.090593 13 H 2.183575 3.395413 3.960461 3.466897 2.134713 14 H 4.923581 4.226086 2.779639 2.152189 3.455404 15 O 5.005521 4.328215 3.171815 2.883884 3.913416 16 S 4.718428 3.833051 2.931144 3.302136 4.360532 17 H 4.869725 4.657435 3.481891 2.139554 2.696597 18 H 4.604375 3.453799 2.151211 2.784967 4.230713 19 O 4.453729 3.694593 3.334283 3.930717 4.670451 6 7 8 9 10 6 C 0.000000 7 H 4.876293 0.000000 8 H 2.183067 4.760039 0.000000 9 H 3.442105 2.434078 2.491491 0.000000 10 C 4.224566 1.081004 4.577614 2.643285 0.000000 11 C 3.674710 4.018596 5.301345 4.655112 2.937928 12 H 2.131171 5.609366 4.305374 5.011207 4.658505 13 H 1.088299 5.934408 2.459229 4.306070 5.310646 14 H 4.606912 3.731198 6.007774 4.931795 2.704455 15 O 4.826276 3.870189 5.990807 4.918206 3.084400 16 S 4.947508 3.024947 5.585012 4.143509 2.580929 17 H 4.039621 5.097261 5.929764 5.608052 4.017314 18 H 4.929395 1.801992 5.562190 3.717002 1.081421 19 O 4.900180 3.375838 5.112784 3.828485 3.229876 11 12 13 14 15 11 C 0.000000 12 H 2.634686 0.000000 13 H 4.572212 2.494850 0.000000 14 H 1.082321 3.716690 5.565355 0.000000 15 O 2.468332 4.252535 5.731019 2.309034 0.000000 16 S 3.359329 4.976443 5.904117 3.153180 1.420808 17 H 1.081753 2.429747 4.759367 1.800879 2.965984 18 H 2.713063 4.935075 6.012437 2.101449 2.871399 19 O 4.367127 5.390166 5.754114 4.384006 2.612266 16 17 18 19 16 S 0.000000 17 H 4.111617 0.000000 18 H 2.674961 3.738569 0.000000 19 O 1.414434 5.105527 3.700331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5712670 0.7715446 0.6633004 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0443575547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947350122618E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-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=1.89D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.39D-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=3.27D-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=9.80D-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 0.000123266 -0.000189911 -0.000351079 2 6 -0.000061387 0.000066043 -0.000017272 3 6 -0.000544238 0.000326801 0.000447063 4 6 -0.000813124 0.000338426 0.000512578 5 6 -0.000749053 0.000095080 0.000365070 6 6 -0.000206924 -0.000165479 -0.000139264 7 1 -0.000106956 0.000073256 0.000153875 8 1 0.000047731 -0.000028598 -0.000062959 9 1 0.000014046 0.000007499 -0.000011220 10 6 -0.001109382 0.000647328 0.001293765 11 6 -0.001443562 0.000690064 0.001095604 12 1 -0.000090501 0.000007443 0.000048807 13 1 -0.000002104 -0.000031307 -0.000031077 14 1 -0.000093581 0.000052677 0.000031892 15 8 0.002816603 -0.000386490 -0.000774156 16 16 0.002082656 -0.000914347 -0.002399098 17 1 -0.000191607 0.000051993 0.000191128 18 1 -0.000081561 0.000059454 0.000059550 19 8 0.000409679 -0.000699932 -0.000413208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002816603 RMS 0.000729137 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 = 0.006585467 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.65800 # 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 -2.550430 -1.177077 -0.229903 2 6 0 -1.476833 -1.394284 0.556023 3 6 0 -0.559638 -0.310293 0.938806 4 6 0 -0.853299 1.043583 0.410228 5 6 0 -2.026190 1.189118 -0.463998 6 6 0 -2.831063 0.149756 -0.760771 7 1 0 0.751027 -1.568146 2.067393 8 1 0 -3.236055 -1.979668 -0.500411 9 1 0 -1.248393 -2.386255 0.945830 10 6 0 0.520058 -0.575789 1.706567 11 6 0 -0.067497 2.108257 0.663429 12 1 0 -2.213966 2.186999 -0.861939 13 1 0 -3.702212 0.259451 -1.403827 14 1 0 0.803045 2.083796 1.305919 15 8 0 1.911112 1.108911 -0.497283 16 16 0 2.088020 -0.292109 -0.353316 17 1 0 -0.235068 3.083301 0.226181 18 1 0 1.160982 0.185413 2.129571 19 8 0 1.800255 -1.417722 -1.158720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348135 0.000000 3 C 2.465856 1.470648 0.000000 4 C 2.867289 2.520564 1.482772 0.000000 5 C 2.434852 2.831289 2.523265 1.470076 0.000000 6 C 1.456387 2.439661 2.873948 2.466112 1.347652 7 H 4.041054 2.697745 2.138631 3.484420 4.660834 8 H 1.089683 2.133914 3.467184 3.955607 3.392093 9 H 2.130671 1.090019 2.187247 3.493817 3.921208 10 C 3.679587 2.445661 1.351181 2.487765 3.782807 11 C 4.213836 3.776978 2.483430 1.347267 2.439751 12 H 3.439431 3.921680 3.495133 2.185686 1.090589 13 H 2.183646 3.395315 3.960847 3.467269 2.134621 14 H 4.923193 4.225781 2.779090 2.151229 3.455087 15 O 5.020217 4.342074 3.190783 2.910294 3.938259 16 S 4.723729 3.840555 2.946184 3.319402 4.374129 17 H 4.870291 4.658277 3.482766 2.139284 2.696738 18 H 4.604136 3.453920 2.150391 2.783869 4.229904 19 O 4.455229 3.698675 3.345909 3.944739 4.681873 6 7 8 9 10 6 C 0.000000 7 H 4.876583 0.000000 8 H 2.183174 4.760230 0.000000 9 H 3.442192 2.434109 2.491531 0.000000 10 C 4.224237 1.080885 4.577118 2.642712 0.000000 11 C 3.674421 4.019582 5.301454 4.655632 2.938956 12 H 2.131056 5.610105 4.305401 5.011488 4.658875 13 H 1.088327 5.934712 2.459088 4.306028 5.310343 14 H 4.606349 3.730848 6.007403 4.931472 2.704439 15 O 4.845371 3.884583 6.002720 4.927599 3.103256 16 S 4.955667 3.045595 5.587062 4.147876 2.604246 17 H 4.039672 5.098863 5.930220 5.608990 4.018793 18 H 4.928668 1.801915 5.562222 3.717500 1.081270 19 O 4.905553 3.395778 5.110144 3.829026 3.249250 11 12 13 14 15 11 C 0.000000 12 H 2.634441 0.000000 13 H 4.571956 2.494786 0.000000 14 H 1.082236 3.716533 5.564917 0.000000 15 O 2.502166 4.279196 5.749157 2.330182 0.000000 16 S 3.382570 4.991168 5.910548 3.170038 1.419464 17 H 1.081654 2.429692 4.759427 1.800701 3.004614 18 H 2.712206 4.934142 6.011741 2.100090 2.883731 19 O 4.386485 5.403338 5.757615 4.396533 2.614127 16 17 18 19 16 S 0.000000 17 H 4.138351 0.000000 18 H 2.692982 3.737593 0.000000 19 O 1.413680 5.130273 3.713700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5638663 0.7672169 0.6603279 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6390245178 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000504 0.000239 0.000367 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982388922910E-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=7.28D-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 0.000128917 -0.000179506 -0.000341137 2 6 -0.000051876 0.000071163 -0.000018462 3 6 -0.000522336 0.000318628 0.000417012 4 6 -0.000783169 0.000317378 0.000482874 5 6 -0.000739261 0.000091663 0.000370622 6 6 -0.000210780 -0.000152918 -0.000112998 7 1 -0.000091725 0.000068755 0.000131620 8 1 0.000048777 -0.000026591 -0.000061136 9 1 0.000014667 0.000008350 -0.000010792 10 6 -0.000984700 0.000622490 0.001120300 11 6 -0.001300528 0.000611529 0.000947321 12 1 -0.000090270 0.000006884 0.000051403 13 1 -0.000004400 -0.000028994 -0.000026038 14 1 -0.000087558 0.000049388 0.000033752 15 8 0.002601713 -0.000380129 -0.000667560 16 16 0.001938071 -0.000886099 -0.002116861 17 1 -0.000167177 0.000045165 0.000160000 18 1 -0.000076633 0.000059170 0.000056947 19 8 0.000378269 -0.000616328 -0.000416865 ------------------------------------------------------------------- Cartesian Forces: Max 0.002601713 RMS 0.000665231 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 = 0.006083329 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 2.92381 # 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 -2.549114 -1.178864 -0.233111 2 6 0 -1.477384 -1.393666 0.555755 3 6 0 -0.564328 -0.307315 0.942872 4 6 0 -0.860554 1.046889 0.414808 5 6 0 -2.033350 1.190073 -0.460427 6 6 0 -2.833213 0.148332 -0.761793 7 1 0 0.741711 -1.560806 2.081172 8 1 0 -3.230943 -1.983301 -0.507600 9 1 0 -1.246690 -2.385510 0.944599 10 6 0 0.510769 -0.569849 1.716827 11 6 0 -0.079818 2.113671 0.672125 12 1 0 -2.224352 2.188285 -0.855985 13 1 0 -3.703218 0.256116 -1.406762 14 1 0 0.794629 2.088325 1.309141 15 8 0 1.929409 1.106172 -0.501798 16 16 0 2.094863 -0.295305 -0.360561 17 1 0 -0.253466 3.090710 0.241989 18 1 0 1.153348 0.192583 2.134739 19 8 0 1.802911 -1.421953 -1.161786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347982 0.000000 3 C 2.466153 1.470948 0.000000 4 C 2.867928 2.521240 1.483397 0.000000 5 C 2.435067 2.831508 2.523776 1.470371 0.000000 6 C 1.456595 2.439665 2.874254 2.466410 1.347526 7 H 4.041202 2.698002 2.138388 3.484837 4.661333 8 H 1.089658 2.133861 3.467511 3.956215 3.392162 9 H 2.130564 1.090034 2.187353 3.494444 3.921445 10 C 3.679136 2.445305 1.350468 2.487895 3.782897 11 C 4.213984 3.777320 2.483793 1.346768 2.439671 12 H 3.439642 3.921906 3.495652 2.185783 1.090584 13 H 2.183707 3.395230 3.961169 3.467590 2.134545 14 H 4.922772 4.225387 2.778490 2.150360 3.454807 15 O 5.034953 4.355898 3.209944 2.937273 3.963863 16 S 4.729001 3.847984 2.961483 3.337240 4.388448 17 H 4.870831 4.658976 3.483454 2.139072 2.696998 18 H 4.603890 3.454002 2.149618 2.782768 4.229057 19 O 4.456641 3.702848 3.357950 3.959151 4.693771 6 7 8 9 10 6 C 0.000000 7 H 4.876852 0.000000 8 H 2.183270 4.760485 0.000000 9 H 3.442265 2.434270 2.491569 0.000000 10 C 4.223927 1.080776 4.576716 2.642275 0.000000 11 C 3.674215 4.020212 5.301558 4.656013 2.939639 12 H 2.130960 5.610713 4.305430 5.011738 4.659136 13 H 1.088352 5.935004 2.458968 4.305997 5.310057 14 H 4.605819 3.730280 6.006989 4.931031 2.704196 15 O 4.864938 3.898093 6.014491 4.936750 3.121520 16 S 4.964246 3.065057 5.588843 4.151912 2.626837 17 H 4.039834 5.099958 5.930670 5.609736 4.019813 18 H 4.927933 1.801856 5.562233 3.717953 1.081139 19 O 4.911154 3.414997 5.107128 3.829538 3.268353 11 12 13 14 15 11 C 0.000000 12 H 2.634333 0.000000 13 H 4.571794 2.494730 0.000000 14 H 1.082169 3.716451 5.564507 0.000000 15 O 2.535773 4.306988 5.767845 2.351989 0.000000 16 S 3.405708 5.006924 5.917461 3.187508 1.418259 17 H 1.081562 2.429879 4.759632 1.800581 3.042459 18 H 2.711184 4.933165 6.011031 2.098602 2.896246 19 O 4.405512 5.417212 5.761369 4.409554 2.615913 16 17 18 19 16 S 0.000000 17 H 4.164471 0.000000 18 H 2.711274 3.736411 0.000000 19 O 1.412987 5.153970 3.727698 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567904 0.7628575 0.6572864 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2367353837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000504 0.000243 0.000353 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101425725423E-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=1.98D-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=7.18D-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 0.000129918 -0.000167165 -0.000324658 2 6 -0.000040240 0.000073664 -0.000023253 3 6 -0.000493380 0.000306510 0.000381597 4 6 -0.000746112 0.000296306 0.000448347 5 6 -0.000722199 0.000086862 0.000368870 6 6 -0.000214092 -0.000139496 -0.000085426 7 1 -0.000077894 0.000063621 0.000111399 8 1 0.000048744 -0.000024111 -0.000058072 9 1 0.000015443 0.000008912 -0.000010940 10 6 -0.000869030 0.000589948 0.000963164 11 6 -0.001171337 0.000545440 0.000811698 12 1 -0.000088888 0.000005871 0.000052641 13 1 -0.000006730 -0.000026636 -0.000020895 14 1 -0.000081503 0.000046536 0.000033372 15 8 0.002393856 -0.000374402 -0.000572006 16 16 0.001794721 -0.000853853 -0.001845409 17 1 -0.000146367 0.000039616 0.000133056 18 1 -0.000071320 0.000057647 0.000053664 19 8 0.000346412 -0.000535270 -0.000417149 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393856 RMS 0.000604378 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 = 0.005750688 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.18963 # 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 -2.547691 -1.180685 -0.236455 2 6 0 -1.477835 -1.392966 0.555406 3 6 0 -0.569192 -0.304151 0.946931 4 6 0 -0.868155 1.050268 0.419467 5 6 0 -2.040995 1.191093 -0.456524 6 6 0 -2.835637 0.146878 -0.762627 7 1 0 0.733003 -1.553300 2.093994 8 1 0 -3.225462 -1.987087 -0.515106 9 1 0 -1.244706 -2.384672 0.943187 10 6 0 0.501767 -0.563672 1.726538 11 6 0 -0.092042 2.119029 0.680315 12 1 0 -2.235566 2.189677 -0.849376 13 1 0 -3.704616 0.252731 -1.409335 14 1 0 0.785819 2.093122 1.312503 15 8 0 1.947942 1.103250 -0.506053 16 16 0 2.101838 -0.298719 -0.367490 17 1 0 -0.271290 3.097736 0.256527 18 1 0 1.145426 0.200073 2.140075 19 8 0 1.805585 -1.425982 -1.165150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347850 0.000000 3 C 2.466409 1.471204 0.000000 4 C 2.868489 2.521822 1.483930 0.000000 5 C 2.435263 2.831698 2.524212 1.470628 0.000000 6 C 1.456775 2.439664 2.874507 2.466668 1.347420 7 H 4.041384 2.698289 2.138186 3.485156 4.661748 8 H 1.089635 2.133817 3.467794 3.956748 3.392230 9 H 2.130472 1.090047 2.187441 3.494980 3.921653 10 C 3.678756 2.445016 1.349849 2.487956 3.782935 11 C 4.214119 3.777584 2.484061 1.346344 2.439649 12 H 3.439831 3.922104 3.496097 2.185870 1.090578 13 H 2.183760 3.395156 3.961438 3.467866 2.134481 14 H 4.922334 4.224942 2.777880 2.149578 3.454561 15 O 5.049729 4.369638 3.229226 2.964759 3.990212 16 S 4.734254 3.855279 2.976934 3.355581 4.403468 17 H 4.871336 4.659558 3.483997 2.138906 2.697329 18 H 4.603640 3.454048 2.148895 2.781696 4.228206 19 O 4.457989 3.707054 3.370305 3.973879 4.706104 6 7 8 9 10 6 C 0.000000 7 H 4.877098 0.000000 8 H 2.183355 4.760779 0.000000 9 H 3.442326 2.434516 2.491603 0.000000 10 C 4.223635 1.080674 4.576387 2.641940 0.000000 11 C 3.674068 4.020596 5.301655 4.656292 2.940082 12 H 2.130878 5.611212 4.305461 5.011961 4.659319 13 H 1.088375 5.935278 2.458866 4.305974 5.309791 14 H 4.605321 3.729599 6.006550 4.930524 2.703825 15 O 4.884989 3.910700 6.026141 4.945594 3.139189 16 S 4.973264 3.083275 5.590394 4.155531 2.648656 17 H 4.040064 5.100688 5.931102 5.610332 4.020504 18 H 4.927208 1.801814 5.562222 3.718357 1.081026 19 O 4.916997 3.433462 5.103806 3.829942 3.287154 11 12 13 14 15 11 C 0.000000 12 H 2.634319 0.000000 13 H 4.571695 2.494679 0.000000 14 H 1.082115 3.716424 5.564122 0.000000 15 O 2.569205 4.335889 5.787117 2.374347 0.000000 16 S 3.428777 5.023684 5.924902 3.205493 1.417180 17 H 1.081477 2.430220 4.759924 1.800503 3.079691 18 H 2.710096 4.932184 6.010324 2.097100 2.908910 19 O 4.424233 5.431722 5.765417 4.422984 2.617573 16 17 18 19 16 S 0.000000 17 H 4.190112 0.000000 18 H 2.729726 3.735142 0.000000 19 O 1.412357 5.176737 3.742243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500556 0.7584758 0.6541772 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8380042810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104316694280E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=9.09D-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 0.000126632 -0.000153535 -0.000303263 2 6 -0.000027003 0.000074053 -0.000031049 3 6 -0.000459429 0.000291655 0.000342597 4 6 -0.000704301 0.000275646 0.000410641 5 6 -0.000699394 0.000081007 0.000360973 6 6 -0.000217288 -0.000125970 -0.000057469 7 1 -0.000065674 0.000058347 0.000093510 8 1 0.000047728 -0.000021356 -0.000054066 9 1 0.000016375 0.000009259 -0.000011614 10 6 -0.000764086 0.000553401 0.000823426 11 6 -0.001056188 0.000489713 0.000690779 12 1 -0.000086540 0.000004508 0.000052705 13 1 -0.000009089 -0.000024325 -0.000015784 14 1 -0.000075623 0.000044008 0.000031541 15 8 0.002197361 -0.000368378 -0.000486639 16 16 0.001655863 -0.000818526 -0.001592941 17 1 -0.000128856 0.000035017 0.000110317 18 1 -0.000065948 0.000055301 0.000049988 19 8 0.000315460 -0.000459826 -0.000413654 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197361 RMS 0.000547733 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 = 0.005579341 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.45545 # 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 -2.546193 -1.182523 -0.239879 2 6 0 -1.478151 -1.392196 0.554927 3 6 0 -0.574168 -0.300822 0.950915 4 6 0 -0.876057 1.053718 0.424148 5 6 0 -2.049105 1.192165 -0.452322 6 6 0 -2.838369 0.145406 -0.763223 7 1 0 0.724902 -1.545672 2.105852 8 1 0 -3.219689 -1.990986 -0.522809 9 1 0 -1.242381 -2.383760 0.941505 10 6 0 0.493060 -0.557296 1.735694 11 6 0 -0.104207 2.124373 0.687994 12 1 0 -2.247564 2.191146 -0.842185 13 1 0 -3.706474 0.249316 -1.411456 14 1 0 0.776665 2.098212 1.315894 15 8 0 1.966705 1.100130 -0.510034 16 16 0 2.108933 -0.302349 -0.374064 17 1 0 -0.288680 3.104461 0.269880 18 1 0 1.137263 0.207843 2.145538 19 8 0 1.808270 -1.429788 -1.168812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347737 0.000000 3 C 2.466631 1.471424 0.000000 4 C 2.868982 2.522323 1.484385 0.000000 5 C 2.435440 2.831865 2.524583 1.470852 0.000000 6 C 1.456932 2.439658 2.874716 2.466891 1.347332 7 H 4.041584 2.698586 2.138017 3.485402 4.662093 8 H 1.089614 2.133780 3.468039 3.957216 3.392297 9 H 2.130391 1.090059 2.187516 3.495441 3.921835 10 C 3.678431 2.444778 1.349308 2.487971 3.782938 11 C 4.214238 3.777788 2.484263 1.345983 2.439663 12 H 3.439999 3.922278 3.496479 2.185949 1.090571 13 H 2.183805 3.395091 3.961665 3.468107 2.134426 14 H 4.921894 4.224478 2.777287 2.148877 3.454343 15 O 5.064557 4.383249 3.248550 2.992683 4.017279 16 S 4.739506 3.862379 2.992425 3.374349 4.419160 17 H 4.871802 4.660045 3.484432 2.138775 2.697693 18 H 4.603388 3.454064 2.148222 2.780674 4.227375 19 O 4.459305 3.711233 3.382871 3.988851 4.718827 6 7 8 9 10 6 C 0.000000 7 H 4.877319 0.000000 8 H 2.183431 4.761088 0.000000 9 H 3.442376 2.434810 2.491633 0.000000 10 C 4.223363 1.080581 4.576112 2.641678 0.000000 11 C 3.673960 4.020817 5.301740 4.656498 2.940366 12 H 2.130808 5.611621 4.305491 5.012156 4.659444 13 H 1.088397 5.935531 2.458781 4.305957 5.309544 14 H 4.604851 3.728888 6.006098 4.929989 2.703403 15 O 4.905542 3.922398 6.037702 4.954058 3.156261 16 S 4.982743 3.100222 5.591765 4.158642 2.669667 17 H 4.040325 5.101165 5.931505 5.610811 4.020969 18 H 4.926504 1.801785 5.562189 3.718710 1.080929 19 O 4.923108 3.451164 5.100258 3.830139 3.305627 11 12 13 14 15 11 C 0.000000 12 H 2.634366 0.000000 13 H 4.571636 2.494633 0.000000 14 H 1.082072 3.716437 5.563757 0.000000 15 O 2.602503 4.365857 5.807014 2.397160 0.000000 16 S 3.451802 5.041401 5.932915 3.223909 1.416214 17 H 1.081398 2.430650 4.760258 1.800457 3.116469 18 H 2.709016 4.931230 6.009635 2.095671 2.921680 19 O 4.442674 5.446801 5.769806 4.436750 2.619078 16 17 18 19 16 S 0.000000 17 H 4.215397 0.000000 18 H 2.748241 3.733872 0.000000 19 O 1.411787 5.198697 3.757259 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436785 0.7540812 0.6510019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4433616187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000507 0.000252 0.000322 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106935984452E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=8.85D-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 0.000119701 -0.000139225 -0.000278651 2 6 -0.000012793 0.000072837 -0.000040959 3 6 -0.000422558 0.000275046 0.000301858 4 6 -0.000659791 0.000255681 0.000371384 5 6 -0.000672271 0.000074501 0.000348254 6 6 -0.000220529 -0.000112950 -0.000029989 7 1 -0.000055089 0.000053262 0.000077998 8 1 0.000045889 -0.000018512 -0.000049467 9 1 0.000017410 0.000009477 -0.000012708 10 6 -0.000670313 0.000515590 0.000700724 11 6 -0.000954155 0.000442234 0.000584974 12 1 -0.000083419 0.000002929 0.000051800 13 1 -0.000011422 -0.000022132 -0.000010842 14 1 -0.000070045 0.000041685 0.000028885 15 8 0.002014464 -0.000361531 -0.000410344 16 16 0.001523455 -0.000780824 -0.001364306 17 1 -0.000114154 0.000031109 0.000091463 18 1 -0.000060740 0.000052461 0.000046119 19 8 0.000286360 -0.000391640 -0.000406192 ------------------------------------------------------------------- Cartesian Forces: Max 0.002014464 RMS 0.000495834 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 = 0.005558895 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.72126 # 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 -2.544656 -1.184361 -0.243328 2 6 0 -1.478300 -1.391365 0.554269 3 6 0 -0.579201 -0.297348 0.954758 4 6 0 -0.884217 1.057232 0.428796 5 6 0 -2.057657 1.193275 -0.447856 6 6 0 -2.841442 0.143928 -0.763534 7 1 0 0.717398 -1.537952 2.116760 8 1 0 -3.213709 -1.994957 -0.530590 9 1 0 -1.239651 -2.382793 0.939459 10 6 0 0.484649 -0.550750 1.744294 11 6 0 -0.116343 2.129730 0.695166 12 1 0 -2.260295 2.192663 -0.834494 13 1 0 -3.708857 0.245885 -1.413033 14 1 0 0.767211 2.103603 1.319228 15 8 0 1.985690 1.096805 -0.513725 16 16 0 2.116134 -0.306189 -0.380260 17 1 0 -0.305758 3.110957 0.282149 18 1 0 1.128901 0.215860 2.151083 19 8 0 1.810959 -1.433357 -1.172760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347638 0.000000 3 C 2.466824 1.471613 0.000000 4 C 2.869416 2.522758 1.484775 0.000000 5 C 2.435601 2.832009 2.524899 1.471050 0.000000 6 C 1.457068 2.439649 2.874889 2.467084 1.347257 7 H 4.041787 2.698881 2.137876 3.485595 4.662380 8 H 1.089594 2.133749 3.468251 3.957627 3.392362 9 H 2.130320 1.090071 2.187581 3.495838 3.921994 10 C 3.678151 2.444578 1.348835 2.487958 3.782917 11 C 4.214342 3.777948 2.484418 1.345673 2.439702 12 H 3.440150 3.922427 3.496807 2.186023 1.090563 13 H 2.183845 3.395033 3.961854 3.468316 2.134380 14 H 4.921459 4.224014 2.776731 2.148249 3.454151 15 O 5.079455 4.396684 3.267838 3.020972 4.045033 16 S 4.744776 3.869226 3.007853 3.393463 4.435480 17 H 4.872222 4.660452 3.484784 2.138670 2.698066 18 H 4.603134 3.454053 2.147600 2.779716 4.226579 19 O 4.460631 3.715322 3.395543 4.003996 4.731899 6 7 8 9 10 6 C 0.000000 7 H 4.877516 0.000000 8 H 2.183501 4.761399 0.000000 9 H 3.442418 2.435126 2.491659 0.000000 10 C 4.223110 1.080495 4.575880 2.641468 0.000000 11 C 3.673878 4.020938 5.301810 4.656648 2.940550 12 H 2.130746 5.611955 4.305521 5.012327 4.659526 13 H 1.088418 5.935760 2.458709 4.305943 5.309316 14 H 4.604411 3.728198 6.005643 4.929450 2.702983 15 O 4.926619 3.933187 6.049216 4.962073 3.172729 16 S 4.992700 3.115896 5.593010 4.161158 2.689847 17 H 4.040595 5.101471 5.931870 5.611195 4.021283 18 H 4.925828 1.801768 5.562134 3.719015 1.080846 19 O 4.929516 3.468105 5.096574 3.830029 3.323747 11 12 13 14 15 11 C 0.000000 12 H 2.634454 0.000000 13 H 4.571600 2.494591 0.000000 14 H 1.082037 3.716482 5.563412 0.000000 15 O 2.635696 4.396838 5.827579 2.420341 0.000000 16 S 3.474794 5.060011 5.941542 3.242676 1.415351 17 H 1.081327 2.431125 4.760605 1.800432 3.152928 18 H 2.707993 4.930321 6.008970 2.094368 2.934511 19 O 4.460856 5.462376 5.774596 4.450787 2.620415 16 17 18 19 16 S 0.000000 17 H 4.240428 0.000000 18 H 2.766741 3.732660 0.000000 19 O 1.411275 5.219966 3.772671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376749 0.7496823 0.6477632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0533515859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109308524063E-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=1.91D-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=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-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 0.000109996 -0.000124777 -0.000252460 2 6 0.000001607 0.000070482 -0.000051929 3 6 -0.000384592 0.000257535 0.000261089 4 6 -0.000614308 0.000236571 0.000332043 5 6 -0.000642119 0.000067751 0.000332136 6 6 -0.000223692 -0.000100882 -0.000003820 7 1 -0.000046030 0.000048552 0.000064718 8 1 0.000043409 -0.000015721 -0.000044594 9 1 0.000018469 0.000009643 -0.000014085 10 6 -0.000587386 0.000478298 0.000593904 11 6 -0.000863782 0.000401140 0.000493546 12 1 -0.000079726 0.000001263 0.000050175 13 1 -0.000013665 -0.000020109 -0.000006178 14 1 -0.000064808 0.000039467 0.000025831 15 8 0.001845903 -0.000353630 -0.000342065 16 16 0.001398651 -0.000741239 -0.001161562 17 1 -0.000101757 0.000027709 0.000075996 18 1 -0.000055829 0.000049357 0.000042189 19 8 0.000259659 -0.000331411 -0.000394936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845903 RMS 0.000448795 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 = 0.005669226 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 3.98708 # 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 -2.543117 -1.186185 -0.246753 2 6 0 -1.478254 -1.390484 0.553387 3 6 0 -0.584236 -0.293751 0.958398 4 6 0 -0.892589 1.060801 0.433360 5 6 0 -2.066625 1.194412 -0.443163 6 6 0 -2.844885 0.142456 -0.763519 7 1 0 0.710475 -1.530159 2.126743 8 1 0 -3.207604 -1.998965 -0.538340 9 1 0 -1.236464 -2.381788 0.936965 10 6 0 0.476537 -0.544058 1.752339 11 6 0 -0.128471 2.135119 0.701840 12 1 0 -2.273700 2.194199 -0.826381 13 1 0 -3.711825 0.242455 -1.413988 14 1 0 0.757497 2.109293 1.322435 15 8 0 2.004885 1.093273 -0.517102 16 16 0 2.123424 -0.310229 -0.386067 17 1 0 -0.322618 3.117278 0.293433 18 1 0 1.120375 0.224100 2.156668 19 8 0 1.813651 -1.436688 -1.176975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347551 0.000000 3 C 2.466990 1.471776 0.000000 4 C 2.869798 2.523135 1.485112 0.000000 5 C 2.435747 2.832133 2.525169 1.471226 0.000000 6 C 1.457189 2.439636 2.875031 2.467253 1.347193 7 H 4.041987 2.699165 2.137759 3.485747 4.662616 8 H 1.089576 2.133722 3.468435 3.957987 3.392425 9 H 2.130257 1.090082 2.187638 3.496182 3.922133 10 C 3.677907 2.444408 1.348420 2.487927 3.782879 11 C 4.214428 3.778072 2.484542 1.345406 2.439755 12 H 3.440284 3.922556 3.497086 2.186093 1.090555 13 H 2.183880 3.394981 3.962013 3.468498 2.134340 14 H 4.921034 4.223559 2.776219 2.147690 3.453984 15 O 5.094442 4.409903 3.287017 3.049554 4.073437 16 S 4.750085 3.875772 3.023124 3.412846 4.452383 17 H 4.872598 4.660792 3.485073 2.138584 2.698434 18 H 4.602880 3.454022 2.147026 2.778828 4.225825 19 O 4.462005 3.719263 3.408223 4.019249 4.745283 6 7 8 9 10 6 C 0.000000 7 H 4.877688 0.000000 8 H 2.183564 4.761701 0.000000 9 H 3.442451 2.435449 2.491681 0.000000 10 C 4.222876 1.080417 4.575681 2.641298 0.000000 11 C 3.673811 4.021000 5.301863 4.656756 2.940675 12 H 2.130693 5.612226 4.305550 5.012475 4.659576 13 H 1.088437 5.935965 2.458650 4.305931 5.309106 14 H 4.603999 3.727564 6.005189 4.928922 2.702596 15 O 4.948236 3.943070 6.060728 4.969577 3.188583 16 S 5.003148 3.130314 5.594183 4.163005 2.709186 17 H 4.040859 5.101664 5.932194 5.611503 4.021496 18 H 4.925185 1.801760 5.562058 3.719276 1.080776 19 O 4.936253 3.484291 5.092839 3.829511 3.341488 11 12 13 14 15 11 C 0.000000 12 H 2.634570 0.000000 13 H 4.571579 2.494552 0.000000 14 H 1.082009 3.716554 5.563087 0.000000 15 O 2.668795 4.428767 5.848852 2.443802 0.000000 16 S 3.497756 5.079442 5.950817 3.261721 1.414581 17 H 1.081261 2.431620 4.760947 1.800424 3.189174 18 H 2.707052 4.929464 6.008334 2.093222 2.947348 19 O 4.478793 5.478384 5.779843 4.465030 2.621585 16 17 18 19 16 S 0.000000 17 H 4.265284 0.000000 18 H 2.785160 3.731535 0.000000 19 O 1.410817 5.240644 3.788406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320594 0.7452872 0.6444643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6685207354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000513 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000041 -0.000089 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111458545053E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 0.000098471 -0.000110642 -0.000226097 2 6 0.000015417 0.000067411 -0.000062955 3 6 -0.000347035 0.000239765 0.000221753 4 6 -0.000569205 0.000218442 0.000293865 5 6 -0.000610119 0.000061103 0.000314007 6 6 -0.000226469 -0.000090054 0.000020313 7 1 -0.000038342 0.000044291 0.000053441 8 1 0.000040489 -0.000013083 -0.000039723 9 1 0.000019439 0.000009834 -0.000015582 10 6 -0.000514516 0.000442514 0.000501415 11 6 -0.000783430 0.000364963 0.000415067 12 1 -0.000075656 -0.000000385 0.000048074 13 1 -0.000015727 -0.000018286 -0.000001883 14 1 -0.000059903 0.000037284 0.000022622 15 8 0.001691375 -0.000344655 -0.000280943 16 16 0.001282085 -0.000700303 -0.000984735 17 1 -0.000091199 0.000024687 0.000063363 18 1 -0.000051277 0.000046131 0.000038288 19 8 0.000235601 -0.000279014 -0.000380289 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691375 RMS 0.000406451 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 = 0.005888550 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 4.25289 # 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 -2.541610 -1.187983 -0.250109 2 6 0 -1.477990 -1.389560 0.552243 3 6 0 -0.589232 -0.290048 0.961783 4 6 0 -0.901133 1.064416 0.437793 5 6 0 -2.075983 1.195564 -0.438275 6 6 0 -2.848725 0.140997 -0.763141 7 1 0 0.704115 -1.522307 2.135831 8 1 0 -3.201452 -2.002978 -0.545968 9 1 0 -1.232776 -2.380756 0.933955 10 6 0 0.468721 -0.537239 1.759830 11 6 0 -0.140598 2.140546 0.708025 12 1 0 -2.287721 2.195730 -0.817914 13 1 0 -3.715430 0.239036 -1.414251 14 1 0 0.747565 2.115264 1.325457 15 8 0 2.024277 1.089539 -0.520136 16 16 0 2.130789 -0.314456 -0.391483 17 1 0 -0.339332 3.123462 0.303826 18 1 0 1.111718 0.232542 2.162251 19 8 0 1.816345 -1.439784 -1.181431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347475 0.000000 3 C 2.467134 1.471918 0.000000 4 C 2.870135 2.523462 1.485402 0.000000 5 C 2.435880 2.832241 2.525398 1.471383 0.000000 6 C 1.457295 2.439621 2.875147 2.467399 1.347137 7 H 4.042179 2.699436 2.137662 3.485869 4.662809 8 H 1.089560 2.133699 3.468593 3.958302 3.392484 9 H 2.130201 1.090092 2.187689 3.496479 3.922253 10 C 3.677692 2.444260 1.348054 2.487887 3.782829 11 C 4.214497 3.778166 2.484643 1.345175 2.439818 12 H 3.440403 3.922665 3.497324 2.186161 1.090546 13 H 2.183911 3.394932 3.962144 3.468658 2.134306 14 H 4.920622 4.223121 2.775754 2.147192 3.453841 15 O 5.109534 4.422873 3.306020 3.078357 4.102447 16 S 4.755455 3.881979 3.038164 3.432424 4.469819 17 H 4.872928 4.661075 3.485313 2.138513 2.698789 18 H 4.602628 3.453973 2.146499 2.778010 4.225114 19 O 4.463466 3.723009 3.420827 4.034549 4.758944 6 7 8 9 10 6 C 0.000000 7 H 4.877836 0.000000 8 H 2.183622 4.761990 0.000000 9 H 3.442478 2.435773 2.491701 0.000000 10 C 4.222657 1.080345 4.575508 2.641159 0.000000 11 C 3.673755 4.021027 5.301898 4.656830 2.940764 12 H 2.130646 5.612441 4.305578 5.012601 4.659599 13 H 1.088456 5.936143 2.458600 4.305921 5.308910 14 H 4.603615 3.726998 6.004738 4.928409 2.702259 15 O 4.970405 3.952053 6.072279 4.976516 3.203811 16 S 5.014093 3.143504 5.595335 4.164127 2.727682 17 H 4.041110 5.101783 5.932475 5.611748 4.021645 18 H 4.924572 1.801758 5.561964 3.719502 1.080717 19 O 4.943350 3.499728 5.089134 3.828501 3.358823 11 12 13 14 15 11 C 0.000000 12 H 2.634706 0.000000 13 H 4.571567 2.494518 0.000000 14 H 1.081986 3.716649 5.562783 0.000000 15 O 2.701791 4.461576 5.870863 2.467452 0.000000 16 S 3.520675 5.099619 5.960763 3.280965 1.413894 17 H 1.081201 2.432120 4.761275 1.800427 3.225276 18 H 2.706205 4.928659 6.007726 2.092241 2.960136 19 O 4.496491 5.494767 5.785601 4.479413 2.622598 16 17 18 19 16 S 0.000000 17 H 4.290016 0.000000 18 H 2.803439 3.730510 0.000000 19 O 1.410410 5.260812 3.804390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268446 0.7409030 0.6411090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2894015570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000516 0.000267 0.000277 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113408718234E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-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 0.000086050 -0.000097160 -0.000200652 2 6 0.000027936 0.000063979 -0.000073207 3 6 -0.000311045 0.000222218 0.000184962 4 6 -0.000525490 0.000201333 0.000257806 5 6 -0.000577300 0.000054796 0.000295102 6 6 -0.000228462 -0.000080575 0.000041837 7 1 -0.000031845 0.000040479 0.000043905 8 1 0.000037318 -0.000010661 -0.000035057 9 1 0.000020219 0.000010107 -0.000017061 10 6 -0.000450700 0.000408677 0.000421606 11 6 -0.000711482 0.000332612 0.000347769 12 1 -0.000071380 -0.000001945 0.000045720 13 1 -0.000017522 -0.000016677 0.000001980 14 1 -0.000055295 0.000035104 0.000019390 15 8 0.001549949 -0.000334723 -0.000226303 16 16 0.001174037 -0.000658512 -0.000832427 17 1 -0.000082087 0.000021956 0.000053029 18 1 -0.000047100 0.000042867 0.000034478 19 8 0.000214199 -0.000233873 -0.000362876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001549949 RMS 0.000368471 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 = 0.006208844 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.51871 # 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 -2.540165 -1.189744 -0.253366 2 6 0 -1.477498 -1.388600 0.550813 3 6 0 -0.594152 -0.286257 0.964872 4 6 0 -0.909814 1.068066 0.442060 5 6 0 -2.085706 1.196722 -0.433217 6 6 0 -2.852978 0.139556 -0.762376 7 1 0 0.698297 -1.514406 2.144057 8 1 0 -3.195319 -2.006970 -0.553404 9 1 0 -1.228565 -2.379703 0.930378 10 6 0 0.461201 -0.530310 1.766772 11 6 0 -0.152722 2.146011 0.713727 12 1 0 -2.302309 2.197238 -0.809145 13 1 0 -3.719708 0.235639 -1.413775 14 1 0 0.737465 2.121490 1.328234 15 8 0 2.043846 1.085610 -0.522802 16 16 0 2.138216 -0.318851 -0.396515 17 1 0 -0.355945 3.129537 0.313407 18 1 0 1.102962 0.241165 2.167789 19 8 0 1.819044 -1.442650 -1.186098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347408 0.000000 3 C 2.467257 1.472041 0.000000 4 C 2.870430 2.523747 1.485654 0.000000 5 C 2.436001 2.832334 2.525591 1.471524 0.000000 6 C 1.457389 2.439605 2.875239 2.467526 1.347090 7 H 4.042361 2.699692 2.137581 3.485968 4.662963 8 H 1.089544 2.133679 3.468729 3.958577 3.392540 9 H 2.130152 1.090102 2.187735 3.496737 3.922358 10 C 3.677501 2.444130 1.347730 2.487841 3.782767 11 C 4.214549 3.778233 2.484726 1.344975 2.439889 12 H 3.440511 3.922758 3.497525 2.186226 1.090537 13 H 2.183938 3.394888 3.962252 3.468799 2.134277 14 H 4.920223 4.222698 2.775335 2.146750 3.453723 15 O 5.124743 4.435564 3.324790 3.107310 4.132018 16 S 4.760903 3.887825 3.052912 3.452135 4.487742 17 H 4.873216 4.661308 3.485512 2.138453 2.699128 18 H 4.602377 3.453914 2.146015 2.777260 4.224444 19 O 4.465048 3.726523 3.433283 4.049847 4.772859 6 7 8 9 10 6 C 0.000000 7 H 4.877961 0.000000 8 H 2.183676 4.762264 0.000000 9 H 3.442499 2.436094 2.491718 0.000000 10 C 4.222452 1.080279 4.575356 2.641045 0.000000 11 C 3.673707 4.021036 5.301912 4.656873 2.940833 12 H 2.130605 5.612605 4.305605 5.012709 4.659598 13 H 1.088473 5.936295 2.458560 4.305910 5.308725 14 H 4.603259 3.726505 6.004293 4.927910 2.701977 15 O 4.993126 3.960141 6.083900 4.982851 3.218402 16 S 5.025537 3.155507 5.596513 4.164490 2.745343 17 H 4.041344 5.101853 5.932715 5.611937 4.021750 18 H 4.923988 1.801762 5.561854 3.719698 1.080669 19 O 4.950829 3.514422 5.085528 3.826939 3.375729 11 12 13 14 15 11 C 0.000000 12 H 2.634860 0.000000 13 H 4.571562 2.494488 0.000000 14 H 1.081967 3.716766 5.562503 0.000000 15 O 2.734661 4.495194 5.893627 2.491187 0.000000 16 S 3.543527 5.120472 5.971395 3.300322 1.413281 17 H 1.081146 2.432619 4.761586 1.800438 3.261270 18 H 2.705453 4.927903 6.007144 2.091426 2.972815 19 O 4.513944 5.511481 5.791914 4.493859 2.623470 16 17 18 19 16 S 0.000000 17 H 4.314651 0.000000 18 H 2.821529 3.729589 0.000000 19 O 1.410048 5.280529 3.820546 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220405 0.7365360 0.6377017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9164951546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000521 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115179682479E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-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 0.000073520 -0.000084551 -0.000176876 2 6 0.000038621 0.000060445 -0.000082102 3 6 -0.000277397 0.000205233 0.000151452 4 6 -0.000483830 0.000185249 0.000224492 5 6 -0.000544491 0.000048969 0.000276374 6 6 -0.000229326 -0.000072422 0.000060436 7 1 -0.000026371 0.000037079 0.000035857 8 1 0.000034069 -0.000008474 -0.000030739 9 1 0.000020732 0.000010491 -0.000018411 10 6 -0.000394902 0.000376887 0.000352899 11 6 -0.000646502 0.000303294 0.000289878 12 1 -0.000067040 -0.000003381 0.000043301 13 1 -0.000018972 -0.000015281 0.000005370 14 1 -0.000050933 0.000032909 0.000016172 15 8 0.001420357 -0.000323993 -0.000177613 16 16 0.001074527 -0.000616367 -0.000702379 17 1 -0.000074098 0.000019461 0.000044516 18 1 -0.000043282 0.000039613 0.000030804 19 8 0.000195319 -0.000195160 -0.000343432 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420357 RMS 0.000334437 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 = 0.006621348 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 4.78452 # 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 -2.538809 -1.191461 -0.256501 2 6 0 -1.476776 -1.387605 0.549081 3 6 0 -0.598972 -0.282394 0.967637 4 6 0 -0.918602 1.071743 0.446134 5 6 0 -2.095774 1.197879 -0.428003 6 6 0 -2.857657 0.138139 -0.761207 7 1 0 0.692999 -1.506468 2.151453 8 1 0 -3.189258 -2.010921 -0.560600 9 1 0 -1.223825 -2.378632 0.926208 10 6 0 0.453972 -0.523289 1.773169 11 6 0 -0.164831 2.151508 0.718944 12 1 0 -2.317419 2.198711 -0.800105 13 1 0 -3.724681 0.232268 -1.412529 14 1 0 0.727258 2.127937 1.330698 15 8 0 2.063570 1.081496 -0.525071 16 16 0 2.145694 -0.323397 -0.401176 17 1 0 -0.372479 3.135516 0.322234 18 1 0 1.094136 0.249946 2.173240 19 8 0 1.821753 -1.445295 -1.190946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347349 0.000000 3 C 2.467364 1.472148 0.000000 4 C 2.870690 2.523995 1.485872 0.000000 5 C 2.436111 2.832416 2.525754 1.471652 0.000000 6 C 1.457473 2.439587 2.875310 2.467636 1.347049 7 H 4.042530 2.699934 2.137514 3.486049 4.663082 8 H 1.089530 2.133661 3.468847 3.958815 3.392593 9 H 2.130108 1.090112 2.187778 3.496959 3.922450 10 C 3.677330 2.444017 1.347443 2.487792 3.782695 11 C 4.214582 3.778276 2.484795 1.344800 2.439967 12 H 3.440608 3.922836 3.497693 2.186289 1.090528 13 H 2.183964 3.394846 3.962338 3.468923 2.134252 14 H 4.919837 4.222289 2.774958 2.146358 3.453628 15 O 5.140073 4.447956 3.343278 3.136349 4.162104 16 S 4.766449 3.893304 3.067332 3.471924 4.506113 17 H 4.873463 4.661497 3.485678 2.138401 2.699451 18 H 4.602128 3.453846 2.145572 2.776573 4.223810 19 O 4.466779 3.729787 3.445537 4.065102 4.787010 6 7 8 9 10 6 C 0.000000 7 H 4.878061 0.000000 8 H 2.183727 4.762523 0.000000 9 H 3.442516 2.436413 2.491734 0.000000 10 C 4.222255 1.080219 4.575222 2.640955 0.000000 11 C 3.673666 4.021036 5.301906 4.656887 2.940892 12 H 2.130570 5.612723 4.305632 5.012801 4.659574 13 H 1.088490 5.936418 2.458528 4.305900 5.308548 14 H 4.602932 3.726085 6.003853 4.927423 2.701752 15 O 5.016389 3.967342 6.095614 4.988553 3.232344 16 S 5.037476 3.166369 5.597756 4.164084 2.762183 17 H 4.041562 5.101891 5.932913 5.612077 4.021826 18 H 4.923429 1.801770 5.561733 3.719873 1.080629 19 O 4.958711 3.528379 5.082076 3.824788 3.392182 11 12 13 14 15 11 C 0.000000 12 H 2.635029 0.000000 13 H 4.571563 2.494463 0.000000 14 H 1.081952 3.716906 5.562249 0.000000 15 O 2.767358 4.529556 5.917146 2.514886 0.000000 16 S 3.566279 5.141941 5.982717 3.319697 1.412734 17 H 1.081096 2.433114 4.761880 1.800454 3.297159 18 H 2.704794 4.927188 6.006584 2.090772 2.985325 19 O 4.531135 5.528497 5.798814 4.508281 2.624221 16 17 18 19 16 S 0.000000 17 H 4.339193 0.000000 18 H 2.839387 3.728766 0.000000 19 O 1.409727 5.299829 3.836798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176543 0.7321912 0.6342473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5502554350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000524 0.000276 0.000248 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116789851380E-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=1.82D-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 0.000061465 -0.000072912 -0.000155212 2 6 0.000047167 0.000056987 -0.000089305 3 6 -0.000246568 0.000188991 0.000121596 4 6 -0.000444603 0.000170147 0.000194230 5 6 -0.000512314 0.000043680 0.000258497 6 6 -0.000228820 -0.000065487 0.000076014 7 1 -0.000021769 0.000034040 0.000029072 8 1 0.000030872 -0.000006519 -0.000026839 9 1 0.000020928 0.000010998 -0.000019561 10 6 -0.000346128 0.000347082 0.000293849 11 6 -0.000587258 0.000276433 0.000239727 12 1 -0.000062740 -0.000004691 0.000040955 13 1 -0.000020032 -0.000014083 0.000008285 14 1 -0.000046779 0.000030700 0.000012985 15 8 0.001301237 -0.000312624 -0.000134398 16 16 0.000983375 -0.000574342 -0.000591957 17 1 -0.000066987 0.000017161 0.000037437 18 1 -0.000039789 0.000036406 0.000027310 19 8 0.000178743 -0.000161969 -0.000322686 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301237 RMS 0.000303907 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 = 0.007140177 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.05034 # 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 -2.537560 -1.193128 -0.259501 2 6 0 -1.475828 -1.386579 0.547041 3 6 0 -0.603675 -0.278473 0.970062 4 6 0 -0.927470 1.075436 0.449998 5 6 0 -2.106170 1.199030 -0.422639 6 6 0 -2.862766 0.136747 -0.759626 7 1 0 0.688197 -1.498504 2.158051 8 1 0 -3.183310 -2.014816 -0.567532 9 1 0 -1.218565 -2.377543 0.921435 10 6 0 0.447029 -0.516195 1.779028 11 6 0 -0.176900 2.157022 0.723667 12 1 0 -2.333021 2.200140 -0.790807 13 1 0 -3.730357 0.228928 -1.410496 14 1 0 0.717010 2.134565 1.332775 15 8 0 2.083419 1.077208 -0.526920 16 16 0 2.153216 -0.328073 -0.405482 17 1 0 -0.388935 3.141405 0.330347 18 1 0 1.085270 0.258859 2.178566 19 8 0 1.824477 -1.447727 -1.195944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347297 0.000000 3 C 2.467454 1.472242 0.000000 4 C 2.870916 2.524209 1.486062 0.000000 5 C 2.436213 2.832487 2.525890 1.471768 0.000000 6 C 1.457549 2.439568 2.875364 2.467731 1.347013 7 H 4.042688 2.700164 2.137458 3.486114 4.663168 8 H 1.089517 2.133647 3.468947 3.959020 3.392644 9 H 2.130070 1.090121 2.187818 3.497149 3.922531 10 C 3.677174 2.443919 1.347188 2.487742 3.782612 11 C 4.214598 3.778295 2.484851 1.344648 2.440050 12 H 3.440696 3.922903 3.497831 2.186350 1.090518 13 H 2.183987 3.394807 3.962405 3.469033 2.134232 14 H 4.919462 4.221891 2.774621 2.146011 3.453555 15 O 5.155520 4.460031 3.361444 3.165411 4.192657 16 S 4.772107 3.898422 3.081401 3.491749 4.524898 17 H 4.873672 4.661644 3.485816 2.138355 2.699759 18 H 4.601883 3.453775 2.145167 2.775945 4.223207 19 O 4.468681 3.732794 3.457552 4.080280 4.801386 6 7 8 9 10 6 C 0.000000 7 H 4.878137 0.000000 8 H 2.183774 4.762767 0.000000 9 H 3.442530 2.436734 2.491749 0.000000 10 C 4.222065 1.080163 4.575103 2.640887 0.000000 11 C 3.673628 4.021034 5.301879 4.656872 2.940946 12 H 2.130539 5.612797 4.305659 5.012880 4.659528 13 H 1.088505 5.936512 2.458503 4.305890 5.308373 14 H 4.602631 3.725734 6.003417 4.926943 2.701584 15 O 5.040175 3.973664 6.107429 4.993610 3.245628 16 S 5.049906 3.176143 5.599095 4.162924 2.778228 17 H 4.041763 5.101908 5.933070 5.612170 4.021883 18 H 4.922892 1.801780 5.561602 3.720033 1.080597 19 O 4.967009 3.541609 5.078821 3.822035 3.408163 11 12 13 14 15 11 C 0.000000 12 H 2.635213 0.000000 13 H 4.571570 2.494442 0.000000 14 H 1.081939 3.717067 5.562019 0.000000 15 O 2.799823 4.564598 5.941404 2.538413 0.000000 16 S 3.588888 5.163977 5.994725 3.338983 1.412245 17 H 1.081050 2.433605 4.762159 1.800473 3.332919 18 H 2.704224 4.926506 6.006041 2.090275 2.997608 19 O 4.548036 5.545797 5.806323 4.522578 2.624870 16 17 18 19 16 S 0.000000 17 H 4.363629 0.000000 18 H 2.856975 3.728038 0.000000 19 O 1.409440 5.318730 3.853074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136914 0.7278725 0.6307508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1910801586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118255421224E-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 0.000050253 -0.000062270 -0.000135816 2 6 0.000053475 0.000053693 -0.000094737 3 6 -0.000218734 0.000173589 0.000095471 4 6 -0.000407973 0.000155971 0.000167078 5 6 -0.000481182 0.000038920 0.000241872 6 6 -0.000226846 -0.000059606 0.000088679 7 1 -0.000017910 0.000031309 0.000023352 8 1 0.000027819 -0.000004772 -0.000023383 9 1 0.000020799 0.000011617 -0.000020482 10 6 -0.000303508 0.000319137 0.000243218 11 6 -0.000532747 0.000251615 0.000195879 12 1 -0.000058542 -0.000005891 0.000038770 13 1 -0.000020693 -0.000013062 0.000010756 14 1 -0.000042807 0.000028484 0.000009833 15 8 0.001191304 -0.000300723 -0.000096198 16 16 0.000900205 -0.000532886 -0.000498475 17 1 -0.000060558 0.000015032 0.000031473 18 1 -0.000036594 0.000033267 0.000024006 19 8 0.000164240 -0.000133424 -0.000301296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001191304 RMS 0.000276449 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 = 0.007782483 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.31615 # 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 -2.536434 -1.194741 -0.262363 2 6 0 -1.474667 -1.385521 0.544692 3 6 0 -0.608254 -0.274506 0.972141 4 6 0 -0.936398 1.079137 0.453638 5 6 0 -2.116882 1.200173 -0.417121 6 6 0 -2.868304 0.135381 -0.757628 7 1 0 0.683866 -1.490527 2.163882 8 1 0 -3.177504 -2.018641 -0.574192 9 1 0 -1.212808 -2.376430 0.916060 10 6 0 0.440363 -0.509044 1.784358 11 6 0 -0.188900 2.162538 0.727876 12 1 0 -2.349093 2.201524 -0.781243 13 1 0 -3.736737 0.225621 -1.407672 14 1 0 0.706801 2.141328 1.334374 15 8 0 2.103361 1.072760 -0.528325 16 16 0 2.160778 -0.332861 -0.409452 17 1 0 -0.405300 3.147202 0.337766 18 1 0 1.076388 0.267877 2.183731 19 8 0 1.827225 -1.449950 -1.201066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.467531 1.472324 0.000000 4 C 2.871113 2.524394 1.486227 0.000000 5 C 2.436306 2.832550 2.526002 1.471874 0.000000 6 C 1.457617 2.439550 2.875401 2.467813 1.346983 7 H 4.042831 2.700383 2.137412 3.486167 4.663222 8 H 1.089505 2.133634 3.469034 3.959194 3.392691 9 H 2.130036 1.090130 2.187857 3.497310 3.922603 10 C 3.677032 2.443833 1.346960 2.487691 3.782517 11 C 4.214595 3.778291 2.484896 1.344514 2.440139 12 H 3.440777 3.922960 3.497941 2.186410 1.090509 13 H 2.184008 3.394770 3.962454 3.469130 2.134215 14 H 4.919095 4.221501 2.774317 2.145705 3.453505 15 O 5.171072 4.471778 3.379257 3.194437 4.223630 16 S 4.777894 3.903197 3.095116 3.511576 4.544076 17 H 4.873843 4.661753 3.485929 2.138313 2.700053 18 H 4.601642 3.453702 2.144796 2.775369 4.222628 19 O 4.470773 3.735548 3.469302 4.095356 4.815985 6 7 8 9 10 6 C 0.000000 7 H 4.878187 0.000000 8 H 2.183818 4.762997 0.000000 9 H 3.442541 2.437060 2.491765 0.000000 10 C 4.221877 1.080111 4.574997 2.640842 0.000000 11 C 3.673594 4.021034 5.301829 4.656827 2.941000 12 H 2.130513 5.612828 4.305685 5.012947 4.659458 13 H 1.088521 5.936573 2.458484 4.305882 5.308197 14 H 4.602355 3.725450 6.002982 4.926462 2.701472 15 O 5.064455 3.979118 6.119346 4.998013 3.258246 16 S 5.062819 3.184887 5.600558 4.161038 2.793505 17 H 4.041948 5.101912 5.933187 5.612219 4.021928 18 H 4.922372 1.801791 5.561466 3.720184 1.080571 19 O 4.975731 3.554123 5.075795 3.818689 3.423660 11 12 13 14 15 11 C 0.000000 12 H 2.635411 0.000000 13 H 4.571582 2.494426 0.000000 14 H 1.081929 3.717250 5.561814 0.000000 15 O 2.831981 4.600263 5.966376 2.561613 0.000000 16 S 3.611305 5.186547 6.007415 3.358063 1.411807 17 H 1.081007 2.434095 4.762422 1.800493 3.368501 18 H 2.703740 4.925848 6.005509 2.089933 3.009610 19 O 4.564609 5.563376 5.814456 4.536639 2.625433 16 17 18 19 16 S 0.000000 17 H 4.387930 0.000000 18 H 2.874262 3.727398 0.000000 19 O 1.409184 5.337226 3.869307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101553 0.7235825 0.6272174 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8393102554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000531 0.000282 0.000218 Rot= 1.000000 -0.000011 0.000016 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119590523551E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=1.98D-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 0.000040065 -0.000052577 -0.000118667 2 6 0.000057629 0.000050593 -0.000098496 3 6 -0.000193873 0.000159036 0.000072916 4 6 -0.000373922 0.000142634 0.000142877 5 6 -0.000451324 0.000034663 0.000226682 6 6 -0.000223480 -0.000054609 0.000098716 7 1 -0.000014690 0.000028840 0.000018542 8 1 0.000024966 -0.000003207 -0.000020359 9 1 0.000020358 0.000012328 -0.000021165 10 6 -0.000266276 0.000292909 0.000199911 11 6 -0.000482196 0.000228539 0.000157166 12 1 -0.000054487 -0.000007008 0.000036798 13 1 -0.000020967 -0.000012195 0.000012827 14 1 -0.000038999 0.000026274 0.000006703 15 8 0.001089429 -0.000288381 -0.000062558 16 16 0.000824528 -0.000492385 -0.000419381 17 1 -0.000054673 0.000013058 0.000026380 18 1 -0.000033669 0.000030218 0.000020927 19 8 0.000151583 -0.000108732 -0.000279818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089429 RMS 0.000251669 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 = 0.000000026 at pt 45 Maximum DWI gradient std dev = 0.008564245 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.58197 # 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 -2.535443 -1.196297 -0.265085 2 6 0 -1.473311 -1.384432 0.542040 3 6 0 -0.612705 -0.270505 0.973870 4 6 0 -0.945367 1.082836 0.457048 5 6 0 -2.127904 1.201306 -0.411439 6 6 0 -2.874269 0.134042 -0.755212 7 1 0 0.679976 -1.482550 2.168981 8 1 0 -3.171865 -2.022387 -0.580582 9 1 0 -1.206585 -2.375289 0.910093 10 6 0 0.433962 -0.501857 1.789172 11 6 0 -0.200791 2.168037 0.731543 12 1 0 -2.365623 2.202861 -0.771391 13 1 0 -3.743817 0.222350 -1.404055 14 1 0 0.696717 2.148180 1.335394 15 8 0 2.123358 1.068163 -0.529261 16 16 0 2.168382 -0.337741 -0.413101 17 1 0 -0.421543 3.152898 0.344492 18 1 0 1.067513 0.276973 2.188706 19 8 0 1.830007 -1.451970 -1.206289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347209 0.000000 3 C 2.467594 1.472397 0.000000 4 C 2.871283 2.524552 1.486372 0.000000 5 C 2.436392 2.832607 2.526092 1.471971 0.000000 6 C 1.457679 2.439531 2.875423 2.467883 1.346957 7 H 4.042961 2.700594 2.137374 3.486210 4.663244 8 H 1.089493 2.133624 3.469108 3.959340 3.392736 9 H 2.130007 1.090139 2.187894 3.497444 3.922666 10 C 3.676899 2.443760 1.346756 2.487640 3.782408 11 C 4.214571 3.778261 2.484931 1.344396 2.440234 12 H 3.440851 3.923009 3.498028 2.186469 1.090499 13 H 2.184027 3.394736 3.962486 3.469216 2.134201 14 H 4.918732 4.221112 2.774045 2.145435 3.453474 15 O 5.186713 4.483184 3.396686 3.223367 4.254978 16 S 4.783827 3.907658 3.108482 3.531378 4.563633 17 H 4.873977 4.661824 3.486022 2.138274 2.700335 18 H 4.601403 3.453630 2.144456 2.774841 4.222066 19 O 4.473073 3.738064 3.480776 4.110308 4.830809 6 7 8 9 10 6 C 0.000000 7 H 4.878210 0.000000 8 H 2.183860 4.763213 0.000000 9 H 3.442551 2.437395 2.491781 0.000000 10 C 4.221688 1.080063 4.574902 2.640819 0.000000 11 C 3.673562 4.021040 5.301754 4.656749 2.941058 12 H 2.130491 5.612817 4.305712 5.013005 4.659362 13 H 1.088535 5.936599 2.458471 4.305874 5.308013 14 H 4.602101 3.725231 6.002543 4.925974 2.701416 15 O 5.089196 3.983717 6.131355 5.001762 3.270192 16 S 5.076214 3.192662 5.602171 4.158467 2.808052 17 H 4.042116 5.101909 5.933262 5.612223 4.021967 18 H 4.921863 1.801803 5.561325 3.720332 1.080551 19 O 4.984889 3.565944 5.073027 3.814771 3.438669 11 12 13 14 15 11 C 0.000000 12 H 2.635625 0.000000 13 H 4.571597 2.494415 0.000000 14 H 1.081921 3.717454 5.561632 0.000000 15 O 2.863742 4.636498 5.992028 2.584314 0.000000 16 S 3.633471 5.209629 6.020780 3.376808 1.411413 17 H 1.080968 2.434587 4.762670 1.800514 3.403834 18 H 2.703340 4.925205 6.004982 2.089748 3.021281 19 O 4.580806 5.581240 5.823226 4.550339 2.625928 16 17 18 19 16 S 0.000000 17 H 4.412054 0.000000 18 H 2.891226 3.726843 0.000000 19 O 1.408955 5.355298 3.885439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070496 0.7193228 0.6236520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4952388954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000533 0.000284 0.000202 Rot= 1.000000 -0.000009 0.000010 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120807472793E-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=1.45D-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 0.000030931 -0.000043764 -0.000103603 2 6 0.000059828 0.000047665 -0.000100793 3 6 -0.000171812 0.000145320 0.000053652 4 6 -0.000342340 0.000130085 0.000121348 5 6 -0.000422837 0.000030857 0.000212963 6 6 -0.000218888 -0.000050326 0.000106487 7 1 -0.000012017 0.000026596 0.000014504 8 1 0.000022329 -0.000001795 -0.000017732 9 1 0.000019644 0.000013104 -0.000021640 10 6 -0.000233804 0.000268268 0.000162979 11 6 -0.000435006 0.000206965 0.000122622 12 1 -0.000050581 -0.000008078 0.000035060 13 1 -0.000020896 -0.000011460 0.000014562 14 1 -0.000035368 0.000024086 0.000003607 15 8 0.000994708 -0.000275652 -0.000033016 16 16 0.000755750 -0.000453178 -0.000352408 17 1 -0.000049230 0.000011226 0.000021977 18 1 -0.000030987 0.000027281 0.000018090 19 8 0.000140576 -0.000087201 -0.000258660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994708 RMS 0.000229228 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 = 0.009511433 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 5.84779 # 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 -2.534599 -1.197794 -0.267673 2 6 0 -1.471777 -1.383313 0.539089 3 6 0 -0.617030 -0.266482 0.975254 4 6 0 -0.954360 1.086523 0.460220 5 6 0 -2.139233 1.202428 -0.405577 6 6 0 -2.880661 0.132734 -0.752374 7 1 0 0.676493 -1.474588 2.173382 8 1 0 -3.166410 -2.026045 -0.586714 9 1 0 -1.199930 -2.374116 0.903544 10 6 0 0.427812 -0.494651 1.793485 11 6 0 -0.212528 2.173495 0.734627 12 1 0 -2.382606 2.204154 -0.761218 13 1 0 -3.751593 0.219117 -1.399639 14 1 0 0.686853 2.155070 1.335721 15 8 0 2.143371 1.063433 -0.529705 16 16 0 2.176032 -0.342694 -0.416447 17 1 0 -0.437625 3.158481 0.350510 18 1 0 1.058660 0.286117 2.193470 19 8 0 1.832834 -1.453786 -1.211595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472462 0.000000 4 C 2.871426 2.524685 1.486498 0.000000 5 C 2.436472 2.832658 2.526162 1.472060 0.000000 6 C 1.457737 2.439514 2.875430 2.467942 1.346934 7 H 4.043077 2.700797 2.137342 3.486243 4.663234 8 H 1.089482 2.133616 3.469170 3.959459 3.392778 9 H 2.129982 1.090147 2.187930 3.497552 3.922723 10 C 3.676773 2.443699 1.346572 2.487590 3.782283 11 C 4.214523 3.778204 2.484957 1.344292 2.440333 12 H 3.440921 3.923051 3.498090 2.186526 1.090489 13 H 2.184046 3.394703 3.962501 3.469292 2.134190 14 H 4.918366 4.220718 2.773799 2.145198 3.453463 15 O 5.202424 4.494239 3.413707 3.252141 4.286656 16 S 4.789924 3.911835 3.121512 3.551135 4.583561 17 H 4.874072 4.661859 3.486096 2.138238 2.700607 18 H 4.601166 3.453562 2.144144 2.774357 4.221515 19 O 4.475599 3.740363 3.491967 4.125116 4.845869 6 7 8 9 10 6 C 0.000000 7 H 4.878203 0.000000 8 H 2.183900 4.763416 0.000000 9 H 3.442560 2.437745 2.491799 0.000000 10 C 4.221493 1.080018 4.574816 2.640819 0.000000 11 C 3.673529 4.021055 5.301650 4.656637 2.941126 12 H 2.130474 5.612762 4.305738 5.013054 4.659238 13 H 1.088548 5.936586 2.458463 4.305867 5.307818 14 H 4.601863 3.725077 6.002092 4.925470 2.701420 15 O 5.114360 3.987476 6.143443 5.004859 3.281461 16 S 5.090091 3.199534 5.603958 4.155259 2.821908 17 H 4.042267 5.101906 5.933293 5.612182 4.022006 18 H 4.921359 1.801815 5.561181 3.720482 1.080536 19 O 4.994493 3.577097 5.070541 3.810312 3.453191 11 12 13 14 15 11 C 0.000000 12 H 2.635855 0.000000 13 H 4.571615 2.494410 0.000000 14 H 1.081915 3.717680 5.561467 0.000000 15 O 2.895002 4.673255 6.018327 2.606325 0.000000 16 S 3.655325 5.233209 6.034819 3.395080 1.411059 17 H 1.080931 2.435083 4.762906 1.800535 3.438830 18 H 2.703024 4.924567 6.004453 2.089726 3.032573 19 O 4.596570 5.599401 5.832649 4.563543 2.626365 16 17 18 19 16 S 0.000000 17 H 4.435950 0.000000 18 H 2.907849 3.726371 0.000000 19 O 1.408748 5.372910 3.901419 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5043785 0.7150939 0.6200593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1591315651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000534 0.000284 0.000185 Rot= 1.000000 -0.000008 0.000005 -0.000098 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121917062370E-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 0.000022769 -0.000035715 -0.000090402 2 6 0.000060357 0.000044876 -0.000101898 3 6 -0.000152312 0.000132369 0.000037296 4 6 -0.000313052 0.000118280 0.000102162 5 6 -0.000395725 0.000027471 0.000200662 6 6 -0.000213318 -0.000046661 0.000112404 7 1 -0.000009815 0.000024539 0.000011132 8 1 0.000019909 -0.000000513 -0.000015458 9 1 0.000018697 0.000013928 -0.000021940 10 6 -0.000205537 0.000245111 0.000131604 11 6 -0.000390767 0.000186714 0.000091513 12 1 -0.000046820 -0.000009125 0.000033559 13 1 -0.000020527 -0.000010839 0.000016030 14 1 -0.000031934 0.000021936 0.000000543 15 8 0.000906444 -0.000262585 -0.000007123 16 16 0.000693270 -0.000415499 -0.000295557 17 1 -0.000044151 0.000009527 0.000018121 18 1 -0.000028533 0.000024471 0.000015504 19 8 0.000131045 -0.000068287 -0.000238150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000906444 RMS 0.000208843 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 = 0.010649242 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 = 0.26582 NET REACTION COORDINATE UP TO THIS POINT = 6.11360 # 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 -2.533914 -1.199229 -0.270130 2 6 0 -1.470088 -1.382164 0.535843 3 6 0 -0.621232 -0.262450 0.976295 4 6 0 -0.963358 1.090188 0.463146 5 6 0 -2.150866 1.203539 -0.399513 6 6 0 -2.887482 0.131457 -0.749106 7 1 0 0.673379 -1.466656 2.177122 8 1 0 -3.161157 -2.029607 -0.592603 9 1 0 -1.192878 -2.372909 0.896418 10 6 0 0.421895 -0.487447 1.797313 11 6 0 -0.224058 2.178888 0.737079 12 1 0 -2.400040 2.205405 -0.750682 13 1 0 -3.760068 0.215929 -1.394413 14 1 0 0.677311 2.161944 1.335227 15 8 0 2.163358 1.058583 -0.529632 16 16 0 2.183733 -0.347702 -0.419502 17 1 0 -0.453492 3.163934 0.355787 18 1 0 1.049840 0.295281 2.198007 19 8 0 1.835721 -1.455394 -1.216967 --------------------------------------------------------------------- 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 1.486607 0.000000 5 C 2.436547 2.832704 2.526213 1.472143 0.000000 6 C 1.457790 2.439497 2.875423 2.467989 1.346915 7 H 4.043178 2.700997 2.137315 3.486269 4.663191 8 H 1.089472 2.133609 3.469222 3.959551 3.392817 9 H 2.129962 1.090154 2.187966 3.497634 3.922775 10 C 3.676651 2.443650 1.346406 2.487541 3.782140 11 C 4.214449 3.778119 2.484976 1.344199 2.440437 12 H 3.440986 3.923087 3.498131 2.186583 1.090478 13 H 2.184064 3.394672 3.962499 3.469358 2.134182 14 H 4.917990 4.220313 2.773578 2.144990 3.453469 15 O 5.218182 4.504932 3.430290 3.280695 4.318619 16 S 4.796208 3.915764 3.134222 3.570824 4.603858 17 H 4.874127 4.661855 3.486154 2.138203 2.700870 18 H 4.600929 3.453497 2.143857 2.773911 4.220967 19 O 4.478374 3.742470 3.502875 4.139759 4.861176 6 7 8 9 10 6 C 0.000000 7 H 4.878166 0.000000 8 H 2.183939 4.763608 0.000000 9 H 3.442568 2.438116 2.491819 0.000000 10 C 4.221287 1.079976 4.574737 2.640846 0.000000 11 C 3.673492 4.021083 5.301513 4.656485 2.941207 12 H 2.130461 5.612662 4.305766 5.013097 4.659083 13 H 1.088561 5.936532 2.458460 4.305863 5.307605 14 H 4.601637 3.724989 6.001622 4.924942 2.701488 15 O 5.139913 3.990412 6.155595 5.007302 3.292048 16 S 5.104454 3.205571 5.605945 4.151459 2.835114 17 H 4.042401 5.101907 5.933275 5.612094 4.022050 18 H 4.920854 1.801827 5.561034 3.720639 1.080525 19 O 5.004561 3.587618 5.068366 3.805344 3.467233 11 12 13 14 15 11 C 0.000000 12 H 2.636102 0.000000 13 H 4.571634 2.494410 0.000000 14 H 1.081912 3.717929 5.561317 0.000000 15 O 2.925645 4.710484 6.045237 2.627440 0.000000 16 S 3.676792 5.257282 6.049538 3.412728 1.410739 17 H 1.080897 2.435590 4.763127 1.800556 3.473380 18 H 2.702795 4.923922 6.003915 2.089880 3.043446 19 O 4.611831 5.617877 5.842744 4.576105 2.626758 16 17 18 19 16 S 0.000000 17 H 4.459554 0.000000 18 H 2.924123 3.725983 0.000000 19 O 1.408560 5.390012 3.917207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021481 0.7108961 0.6164440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8312534059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000535 0.000284 0.000167 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122928870149E-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=1.45D-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 0.000015474 -0.000028346 -0.000078814 2 6 0.000059488 0.000042180 -0.000102092 3 6 -0.000135097 0.000120137 0.000023457 4 6 -0.000285882 0.000107202 0.000084977 5 6 -0.000369938 0.000024474 0.000189691 6 6 -0.000207054 -0.000043513 0.000116871 7 1 -0.000008022 0.000022646 0.000008328 8 1 0.000017683 0.000000662 -0.000013487 9 1 0.000017565 0.000014791 -0.000022111 10 6 -0.000181001 0.000223345 0.000105057 11 6 -0.000349174 0.000167641 0.000063255 12 1 -0.000043194 -0.000010173 0.000032283 13 1 -0.000019900 -0.000010323 0.000017298 14 1 -0.000028732 0.000019831 -0.000002491 15 8 0.000824140 -0.000249241 0.000015538 16 16 0.000636497 -0.000379528 -0.000247130 17 1 -0.000039390 0.000007957 0.000014707 18 1 -0.000026298 0.000021797 0.000013176 19 8 0.000122836 -0.000051539 -0.000218512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824140 RMS 0.000190287 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 = 0.012010982 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.37941 # 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 -2.533404 -1.200599 -0.272460 2 6 0 -1.468264 -1.380988 0.532303 3 6 0 -0.625316 -0.258423 0.976995 4 6 0 -0.972342 1.093817 0.465815 5 6 0 -2.162805 1.204639 -0.393223 6 6 0 -2.894736 0.130216 -0.745394 7 1 0 0.670594 -1.458773 2.180238 8 1 0 -3.156128 -2.033063 -0.598262 9 1 0 -1.185464 -2.371666 0.888717 10 6 0 0.416192 -0.480267 1.800675 11 6 0 -0.235321 2.184187 0.738836 12 1 0 -2.417926 2.206619 -0.739736 13 1 0 -3.769250 0.212793 -1.388355 14 1 0 0.668199 2.168748 1.333771 15 8 0 2.183271 1.053632 -0.529013 16 16 0 2.191493 -0.352749 -0.422277 17 1 0 -0.469079 3.169234 0.360273 18 1 0 1.041056 0.304432 2.202307 19 8 0 1.838684 -1.456786 -1.222394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472571 0.000000 4 C 2.871639 2.524881 1.486703 0.000000 5 C 2.436617 2.832747 2.526247 1.472219 0.000000 6 C 1.457840 2.439482 2.875402 2.468026 1.346898 7 H 4.043264 2.701195 2.137292 3.486288 4.663113 8 H 1.089463 2.133604 3.469265 3.959616 3.392853 9 H 2.129946 1.090160 2.188002 3.497691 3.922821 10 C 3.676531 2.443612 1.346255 2.487493 3.781974 11 C 4.214343 3.778000 2.484987 1.344116 2.440547 12 H 3.441049 3.923119 3.498149 2.186639 1.090468 13 H 2.184082 3.394643 3.962480 3.469414 2.134176 14 H 4.917595 4.219888 2.773378 2.144808 3.453491 15 O 5.233966 4.515249 3.446405 3.308957 4.350819 16 S 4.802702 3.919479 3.146629 3.590420 4.624523 17 H 4.874138 4.661811 3.486199 2.138169 2.701128 18 H 4.600690 3.453439 2.143593 2.773501 4.220412 19 O 4.481424 3.744410 3.513500 4.154214 4.876743 6 7 8 9 10 6 C 0.000000 7 H 4.878093 0.000000 8 H 2.183976 4.763789 0.000000 9 H 3.442578 2.438515 2.491842 0.000000 10 C 4.221067 1.079936 4.574664 2.640901 0.000000 11 C 3.673449 4.021129 5.301335 4.656290 2.941307 12 H 2.130453 5.612513 4.305794 5.013134 4.658891 13 H 1.088573 5.936430 2.458462 4.305860 5.307369 14 H 4.601418 3.724972 6.001120 4.924377 2.701627 15 O 5.165818 3.992544 6.167793 5.009092 3.301948 16 S 5.119315 3.210842 5.608162 4.147116 2.847713 17 H 4.042517 5.101918 5.933204 5.611954 4.022104 18 H 4.920341 1.801837 5.560884 3.720807 1.080516 19 O 5.015114 3.597547 5.066536 3.799903 3.480808 11 12 13 14 15 11 C 0.000000 12 H 2.636369 0.000000 13 H 4.571650 2.494418 0.000000 14 H 1.081912 3.718203 5.561176 0.000000 15 O 2.955534 4.748136 6.072724 2.647431 0.000000 16 S 3.697790 5.281845 6.064948 3.429588 1.410450 17 H 1.080865 2.436114 4.763335 1.800575 3.507358 18 H 2.702659 4.923260 6.003356 2.090228 3.053861 19 O 4.626511 5.636685 5.853542 4.587866 2.627113 16 17 18 19 16 S 0.000000 17 H 4.482788 0.000000 18 H 2.940040 3.725680 0.000000 19 O 1.408390 5.406539 3.932770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5003676 0.7067291 0.6128110 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5119017310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000535 0.000282 0.000148 Rot= 1.000000 -0.000003 -0.000006 -0.000097 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123851543507E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-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= 31 RMS=6.15D-08 Max=6.87D-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 0.000008908 -0.000021559 -0.000068586 2 6 0.000057488 0.000039543 -0.000101647 3 6 -0.000119901 0.000108570 0.000011772 4 6 -0.000260657 0.000096877 0.000069492 5 6 -0.000345417 0.000021856 0.000179966 6 6 -0.000200360 -0.000040840 0.000120240 7 1 -0.000006581 0.000020892 0.000006018 8 1 0.000015636 0.000001735 -0.000011785 9 1 0.000016283 0.000015687 -0.000022198 10 6 -0.000159784 0.000202902 0.000082683 11 6 -0.000310030 0.000149593 0.000037376 12 1 -0.000039685 -0.000011240 0.000031222 13 1 -0.000019057 -0.000009901 0.000018438 14 1 -0.000025814 0.000017781 -0.000005494 15 8 0.000747445 -0.000235665 0.000035354 16 16 0.000584882 -0.000345425 -0.000205722 17 1 -0.000034914 0.000006513 0.000011660 18 1 -0.000024265 0.000019265 0.000011092 19 8 0.000115823 -0.000036584 -0.000199882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747445 RMS 0.000173385 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 = 0.013628816 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.64522 # 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 -2.533085 -1.201901 -0.274663 2 6 0 -1.466325 -1.379790 0.528465 3 6 0 -0.629284 -0.254417 0.977354 4 6 0 -0.981289 1.097397 0.468209 5 6 0 -2.175049 1.205728 -0.386682 6 6 0 -2.902435 0.129016 -0.741219 7 1 0 0.668094 -1.450959 2.182769 8 1 0 -3.151350 -2.036402 -0.603702 9 1 0 -1.177720 -2.370390 0.880431 10 6 0 0.410681 -0.473135 1.803589 11 6 0 -0.246246 2.189361 0.739823 12 1 0 -2.436263 2.207797 -0.728327 13 1 0 -3.779153 0.209722 -1.381427 14 1 0 0.659635 2.175420 1.331199 15 8 0 2.203061 1.048600 -0.527815 16 16 0 2.199317 -0.357813 -0.424778 17 1 0 -0.484309 3.174355 0.363903 18 1 0 1.032310 0.313535 2.206367 19 8 0 1.841741 -1.457953 -1.227866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467738 1.472618 0.000000 4 C 2.871707 2.524945 1.486787 0.000000 5 C 2.436682 2.832788 2.526263 1.472290 0.000000 6 C 1.457888 2.439469 2.875366 2.468052 1.346883 7 H 4.043334 2.701395 2.137272 3.486302 4.662996 8 H 1.089454 2.133600 3.469297 3.959653 3.392885 9 H 2.129935 1.090165 2.188040 3.497721 3.922864 10 C 3.676410 2.443587 1.346116 2.487446 3.781781 11 C 4.214199 3.777844 2.484992 1.344042 2.440662 12 H 3.441109 3.923148 3.498144 2.186695 1.090457 13 H 2.184100 3.394615 3.962442 3.469462 2.134173 14 H 4.917170 4.219433 2.773198 2.144649 3.453528 15 O 5.249755 4.525174 3.462018 3.336844 4.383201 16 S 4.809434 3.923015 3.158742 3.609891 4.645556 17 H 4.874102 4.661724 3.486232 2.138136 2.701383 18 H 4.600446 3.453388 2.143348 2.773123 4.219842 19 O 4.484782 3.746213 3.523843 4.168451 4.892586 6 7 8 9 10 6 C 0.000000 7 H 4.877982 0.000000 8 H 2.184012 4.763960 0.000000 9 H 3.442589 2.438948 2.491869 0.000000 10 C 4.220826 1.079898 4.574595 2.640987 0.000000 11 C 3.673397 4.021199 5.301109 4.656043 2.941434 12 H 2.130449 5.612309 4.305823 5.013165 4.658656 13 H 1.088584 5.936275 2.458469 4.305860 5.307102 14 H 4.601199 3.725033 6.000575 4.923764 2.701847 15 O 5.192038 3.993894 6.180025 5.010223 3.311155 16 S 5.134687 3.215419 5.610643 4.142272 2.859744 17 H 4.042612 5.101945 5.933073 5.611757 4.022174 18 H 4.919810 1.801847 5.560729 3.720994 1.080511 19 O 5.026182 3.606928 5.065091 3.794023 3.493927 11 12 13 14 15 11 C 0.000000 12 H 2.636660 0.000000 13 H 4.571663 2.494433 0.000000 14 H 1.081915 3.718505 5.561039 0.000000 15 O 2.984517 4.786153 6.100758 2.666050 0.000000 16 S 3.718221 5.306891 6.081067 3.445482 1.410187 17 H 1.080835 2.436662 4.763530 1.800595 3.540614 18 H 2.702624 4.922566 6.002768 2.090794 3.063778 19 O 4.640516 5.655845 5.865081 4.598651 2.627438 16 17 18 19 16 S 0.000000 17 H 4.505560 0.000000 18 H 2.955595 3.725466 0.000000 19 O 1.408233 5.422408 3.948077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4990499 0.7025934 0.6091654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2014433427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124693047366E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 0.000002957 -0.000015279 -0.000059499 2 6 0.000054573 0.000036931 -0.000100804 3 6 -0.000106470 0.000097626 0.000001891 4 6 -0.000237217 0.000087363 0.000055435 5 6 -0.000322093 0.000019612 0.000171419 6 6 -0.000193481 -0.000038612 0.000122823 7 1 -0.000005441 0.000019253 0.000004127 8 1 0.000013733 0.000002719 -0.000010304 9 1 0.000014886 0.000016620 -0.000022242 10 6 -0.000141512 0.000183728 0.000063915 11 6 -0.000273234 0.000132440 0.000013533 12 1 -0.000036276 -0.000012335 0.000030367 13 1 -0.000018019 -0.000009571 0.000019507 14 1 -0.000023239 0.000015784 -0.000008487 15 8 0.000676125 -0.000221908 0.000052674 16 16 0.000537941 -0.000313298 -0.000170149 17 1 -0.000030696 0.000005189 0.000008911 18 1 -0.000022434 0.000016883 0.000009247 19 8 0.000109896 -0.000023145 -0.000182363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676125 RMS 0.000158009 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 = 0.015554511 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 = 0.26581 NET REACTION COORDINATE UP TO THIS POINT = 6.91103 # 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 -2.532981 -1.203131 -0.276738 2 6 0 -1.464295 -1.378576 0.524325 3 6 0 -0.633141 -0.250451 0.977368 4 6 0 -0.990169 1.100909 0.470309 5 6 0 -2.187595 1.206805 -0.379862 6 6 0 -2.910589 0.127866 -0.736555 7 1 0 0.665830 -1.443243 2.184753 8 1 0 -3.146854 -2.039610 -0.608930 9 1 0 -1.169681 -2.369086 0.871546 10 6 0 0.405339 -0.466080 1.806072 11 6 0 -0.256755 2.194371 0.739955 12 1 0 -2.455044 2.208945 -0.716401 13 1 0 -3.789800 0.206732 -1.373583 14 1 0 0.651745 2.181896 1.327346 15 8 0 2.222669 1.043511 -0.526004 16 16 0 2.207211 -0.362874 -0.427006 17 1 0 -0.499090 3.179266 0.366594 18 1 0 1.023599 0.322553 2.210188 19 8 0 1.844915 -1.458878 -1.233374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467747 1.472661 0.000000 4 C 2.871749 2.524987 1.486860 0.000000 5 C 2.436743 2.832828 2.526262 1.472356 0.000000 6 C 1.457934 2.439458 2.875314 2.468066 1.346871 7 H 4.043387 2.701598 2.137254 3.486310 4.662836 8 H 1.089445 2.133598 3.469321 3.959660 3.392914 9 H 2.129928 1.090169 2.188078 3.497725 3.922903 10 C 3.676285 2.443575 1.345989 2.487400 3.781555 11 C 4.214011 3.777645 2.484992 1.343974 2.440783 12 H 3.441168 3.923174 3.498116 2.186752 1.090445 13 H 2.184119 3.394588 3.962384 3.469499 2.134172 14 H 4.916703 4.218937 2.773036 2.144511 3.453580 15 O 5.265524 4.534688 3.477085 3.364263 4.415705 16 S 4.816434 3.926402 3.170568 3.629197 4.666951 17 H 4.874011 4.661590 3.486255 2.138103 2.701638 18 H 4.600192 3.453344 2.143120 2.772774 4.219244 19 O 4.488489 3.747909 3.533898 4.182432 4.908715 6 7 8 9 10 6 C 0.000000 7 H 4.877827 0.000000 8 H 2.184047 4.764124 0.000000 9 H 3.442603 2.439426 2.491902 0.000000 10 C 4.220558 1.079862 4.574529 2.641110 0.000000 11 C 3.673332 4.021298 5.300827 4.655737 2.941593 12 H 2.130450 5.612042 4.305853 5.013192 4.658371 13 H 1.088594 5.936060 2.458480 4.305864 5.306796 14 H 4.600973 3.725182 5.999970 4.923087 2.702161 15 O 5.218532 3.994483 6.192277 5.010689 3.319659 16 S 5.150585 3.219369 5.613426 4.136970 2.871242 17 H 4.042686 5.101992 5.932872 5.611495 4.022267 18 H 4.919251 1.801854 5.560568 3.721204 1.080507 19 O 5.037797 3.615809 5.064083 3.787737 3.506602 11 12 13 14 15 11 C 0.000000 12 H 2.636980 0.000000 13 H 4.571670 2.494457 0.000000 14 H 1.081922 3.718840 5.560901 0.000000 15 O 3.012420 4.824467 6.129304 2.683026 0.000000 16 S 3.737971 5.332412 6.097918 3.460214 1.409950 17 H 1.080806 2.437244 4.763712 1.800614 3.572975 18 H 2.702701 4.921824 6.002136 2.091612 3.073158 19 O 4.653737 5.675370 5.877408 4.608272 2.627740 16 17 18 19 16 S 0.000000 17 H 4.527761 0.000000 18 H 2.970781 3.725349 0.000000 19 O 1.408088 5.437520 3.963101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982117 0.6984900 0.6055134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.9003497501 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000532 0.000275 0.000106 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125460867181E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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=6.77D-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 -0.000002461 -0.000009445 -0.000051350 2 6 0.000050904 0.000034326 -0.000099772 3 6 -0.000094598 0.000087284 -0.000006464 4 6 -0.000215447 0.000078762 0.000042592 5 6 -0.000299879 0.000017756 0.000163986 6 6 -0.000186647 -0.000036813 0.000124885 7 1 -0.000004554 0.000017713 0.000002598 8 1 0.000011959 0.000003609 -0.000009021 9 1 0.000013394 0.000017593 -0.000022278 10 6 -0.000125852 0.000165782 0.000048225 11 6 -0.000238716 0.000116025 -0.000008575 12 1 -0.000032951 -0.000013465 0.000029707 13 1 -0.000016800 -0.000009333 0.000020566 14 1 -0.000021075 0.000013833 -0.000011490 15 8 0.000610009 -0.000208070 0.000067815 16 16 0.000495271 -0.000283225 -0.000139472 17 1 -0.000026730 0.000003986 0.000006418 18 1 -0.000020786 0.000014648 0.000007616 19 8 0.000104958 -0.000010967 -0.000165988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610009 RMS 0.000144063 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 = 0.017850368 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 = 0.26580 NET REACTION COORDINATE UP TO THIS POINT = 7.17683 # 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 -2.533118 -1.204281 -0.278679 2 6 0 -1.462196 -1.377354 0.519875 3 6 0 -0.636886 -0.246550 0.977031 4 6 0 -0.998948 1.104332 0.472088 5 6 0 -2.200435 1.207870 -0.372736 6 6 0 -2.919214 0.126772 -0.731370 7 1 0 0.663752 -1.435656 2.186226 8 1 0 -3.142684 -2.042671 -0.613945 9 1 0 -1.161383 -2.367763 0.862042 10 6 0 0.400145 -0.459136 1.808141 11 6 0 -0.266757 2.199176 0.739134 12 1 0 -2.474256 2.210064 -0.703905 13 1 0 -3.801217 0.203841 -1.364763 14 1 0 0.644662 2.188103 1.322033 15 8 0 2.242030 1.038393 -0.523543 16 16 0 2.215176 -0.367908 -0.428958 17 1 0 -0.513315 3.183929 0.368250 18 1 0 1.014919 0.331439 2.213770 19 8 0 1.848224 -1.459541 -1.238907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467743 1.472700 0.000000 4 C 2.871764 2.525005 1.486923 0.000000 5 C 2.436801 2.832867 2.526241 1.472419 0.000000 6 C 1.457979 2.439449 2.875244 2.468067 1.346861 7 H 4.043423 2.701810 2.137237 3.486313 4.662626 8 H 1.089436 2.133597 3.469334 3.959634 3.392938 9 H 2.129927 1.090172 2.188119 3.497698 3.922940 10 C 3.676152 2.443577 1.345872 2.487355 3.781290 11 C 4.213770 3.777395 2.484988 1.343912 2.440912 12 H 3.441226 3.923197 3.498061 2.186810 1.090433 13 H 2.184139 3.394563 3.962303 3.469527 2.134173 14 H 4.916182 4.218388 2.772892 2.144393 3.453647 15 O 5.281248 4.543769 3.491555 3.391101 4.448253 16 S 4.823733 3.929673 3.182105 3.648284 4.688695 17 H 4.873860 4.661402 3.486269 2.138070 2.701897 18 H 4.599925 3.453310 2.142907 2.772450 4.218607 19 O 4.492589 3.749526 3.543656 4.196110 4.925137 6 7 8 9 10 6 C 0.000000 7 H 4.877621 0.000000 8 H 2.184081 4.764281 0.000000 9 H 3.442620 2.439960 2.491942 0.000000 10 C 4.220255 1.079827 4.574464 2.641275 0.000000 11 C 3.673249 4.021433 5.300475 4.655361 2.941795 12 H 2.130457 5.611704 4.305885 5.013215 4.658024 13 H 1.088603 5.935774 2.458497 4.305871 5.306440 14 H 4.600735 3.725429 5.999287 4.922328 2.702585 15 O 5.245253 3.994337 6.204536 5.010485 3.327444 16 S 5.167023 3.222761 5.616558 4.131254 2.882234 17 H 4.042737 5.102066 5.932591 5.611159 4.022390 18 H 4.918652 1.801860 5.560398 3.721445 1.080505 19 O 5.049995 3.624234 5.063574 3.781083 3.518841 11 12 13 14 15 11 C 0.000000 12 H 2.637334 0.000000 13 H 4.571668 2.494492 0.000000 14 H 1.081933 3.719215 5.560756 0.000000 15 O 3.039043 4.862992 6.158324 2.698067 0.000000 16 S 3.756907 5.358387 6.115522 3.473568 1.409734 17 H 1.080780 2.437872 4.763881 1.800633 3.604240 18 H 2.702903 4.921017 6.001445 2.092723 3.081958 19 O 4.666047 5.695267 5.890574 4.616523 2.628023 16 17 18 19 16 S 0.000000 17 H 4.549258 0.000000 18 H 2.985584 3.725338 0.000000 19 O 1.407954 5.451755 3.977811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4978739 0.6944216 0.6018625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6092376916 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000529 0.000269 0.000082 Rot= 1.000000 0.000005 -0.000024 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126162166260E-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=1.46D-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=1.90D-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 -0.000007427 -0.000003998 -0.000043968 2 6 0.000046619 0.000031712 -0.000098731 3 6 -0.000084098 0.000077539 -0.000013545 4 6 -0.000195219 0.000071203 0.000030793 5 6 -0.000278713 0.000016308 0.000157653 6 6 -0.000180023 -0.000035439 0.000126622 7 1 -0.000003884 0.000016254 0.000001377 8 1 0.000010286 0.000004405 -0.000007899 9 1 0.000011826 0.000018607 -0.000022333 10 6 -0.000112489 0.000149027 0.000035152 11 6 -0.000206482 0.000100179 -0.000029193 12 1 -0.000029693 -0.000014628 0.000029233 13 1 -0.000015400 -0.000009185 0.000021666 14 1 -0.000019403 0.000011915 -0.000014532 15 8 0.000548963 -0.000194207 0.000081072 16 16 0.000456527 -0.000255276 -0.000112891 17 1 -0.000023005 0.000002899 0.000004137 18 1 -0.000019313 0.000012568 0.000006183 19 8 0.000100926 0.000000117 -0.000150795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548963 RMS 0.000131483 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 = 0.020594089 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 = 0.26579 NET REACTION COORDINATE UP TO THIS POINT = 7.44262 # 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 -2.533526 -1.205347 -0.280479 2 6 0 -1.460053 -1.376135 0.515107 3 6 0 -0.640518 -0.242740 0.976335 4 6 0 -1.007584 1.107644 0.473514 5 6 0 -2.213552 1.208921 -0.365281 6 6 0 -2.928321 0.125748 -0.725628 7 1 0 0.661807 -1.428238 2.187224 8 1 0 -3.138889 -2.045564 -0.618741 9 1 0 -1.152867 -2.366432 0.851898 10 6 0 0.395078 -0.452345 1.809811 11 6 0 -0.276154 2.203726 0.737251 12 1 0 -2.493869 2.211159 -0.690791 13 1 0 -3.813428 0.201074 -1.354901 14 1 0 0.638527 2.193961 1.315074 15 8 0 2.261066 1.033281 -0.520393 16 16 0 2.223211 -0.372886 -0.430629 17 1 0 -0.526860 3.188302 0.368760 18 1 0 1.006271 0.340141 2.217115 19 8 0 1.851693 -1.459922 -1.244454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467726 1.472737 0.000000 4 C 2.871747 2.524998 1.486978 0.000000 5 C 2.436856 2.832907 2.526201 1.472478 0.000000 6 C 1.458024 2.439444 2.875153 2.468054 1.346852 7 H 4.043438 2.702033 2.137220 3.486311 4.662358 8 H 1.089427 2.133597 3.469337 3.959571 3.392958 9 H 2.129933 1.090174 2.188162 3.497640 3.922974 10 C 3.676010 2.443596 1.345762 2.487310 3.780976 11 C 4.213465 3.777085 2.484979 1.343854 2.441050 12 H 3.441285 3.923219 3.497977 2.186869 1.090420 13 H 2.184160 3.394539 3.962196 3.469544 2.134176 14 H 4.915589 4.217769 2.772763 2.144293 3.453730 15 O 5.296898 4.552392 3.505369 3.417229 4.480749 16 S 4.831364 3.932856 3.193341 3.667080 4.710759 17 H 4.873640 4.661153 3.486275 2.138038 2.702164 18 H 4.599638 3.453287 2.142708 2.772150 4.217915 19 O 4.497132 3.751098 3.553104 4.209426 4.941850 6 7 8 9 10 6 C 0.000000 7 H 4.877356 0.000000 8 H 2.184115 4.764433 0.000000 9 H 3.442642 2.440563 2.491991 0.000000 10 C 4.219908 1.079793 4.574400 2.641488 0.000000 11 C 3.673146 4.021611 5.300041 4.654902 2.942048 12 H 2.130470 5.611281 4.305919 5.013234 4.657604 13 H 1.088611 5.935406 2.458520 4.305884 5.306023 14 H 4.600476 3.725791 5.998508 4.921464 2.703140 15 O 5.272141 3.993481 6.216789 5.009607 3.334492 16 S 5.184008 3.225663 5.620084 4.125167 2.892741 17 H 4.042763 5.102174 5.932218 5.610737 4.022549 18 H 4.917999 1.801864 5.560218 3.721724 1.080503 19 O 5.062811 3.632250 5.063635 3.774100 3.530647 11 12 13 14 15 11 C 0.000000 12 H 2.637730 0.000000 13 H 4.571655 2.494538 0.000000 14 H 1.081950 3.719637 5.560600 0.000000 15 O 3.064163 4.901616 6.187766 2.710858 0.000000 16 S 3.774877 5.384776 6.133899 3.485313 1.409538 17 H 1.080754 2.438561 4.764039 1.800653 3.634177 18 H 2.703250 4.920122 6.000678 2.094173 3.090130 19 O 4.677307 5.715530 5.904634 4.623182 2.628290 16 17 18 19 16 S 0.000000 17 H 4.569899 0.000000 18 H 2.999983 3.725443 0.000000 19 O 1.407829 5.464975 3.992170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4980603 0.6903927 0.5982221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3288969974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126803898548E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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 -0.000011972 0.000001077 -0.000037197 2 6 0.000041776 0.000029085 -0.000097816 3 6 -0.000074797 0.000068411 -0.000019575 4 6 -0.000176422 0.000064851 0.000019893 5 6 -0.000258526 0.000015287 0.000152414 6 6 -0.000173745 -0.000034460 0.000128188 7 1 -0.000003386 0.000014859 0.000000417 8 1 0.000008704 0.000005099 -0.000006926 9 1 0.000010194 0.000019656 -0.000022418 10 6 -0.000101150 0.000133436 0.000024280 11 6 -0.000176577 0.000084706 -0.000048507 12 1 -0.000026485 -0.000015813 0.000028937 13 1 -0.000013807 -0.000009128 0.000022845 14 1 -0.000018298 0.000010007 -0.000017653 15 8 0.000492849 -0.000180437 0.000092729 16 16 0.000421450 -0.000229465 -0.000089783 17 1 -0.000019525 0.000001925 0.000002036 18 1 -0.000018000 0.000010646 0.000004925 19 8 0.000097716 0.000010258 -0.000136788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000492849 RMS 0.000120221 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 = 0.023879815 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 = 0.26578 NET REACTION COORDINATE UP TO THIS POINT = 7.70839 # 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 -2.534238 -1.206320 -0.282123 2 6 0 -1.457897 -1.374932 0.510017 3 6 0 -0.644033 -0.239053 0.975271 4 6 0 -1.016026 1.110816 0.474553 5 6 0 -2.226918 1.209958 -0.357475 6 6 0 -2.937918 0.124805 -0.719294 7 1 0 0.659944 -1.421038 2.187784 8 1 0 -3.135527 -2.048268 -0.623307 9 1 0 -1.144183 -2.365107 0.841099 10 6 0 0.390120 -0.445753 1.811093 11 6 0 -0.284836 2.207969 0.734198 12 1 0 -2.513836 2.212234 -0.677016 13 1 0 -3.826452 0.198459 -1.343930 14 1 0 0.633482 2.199383 1.306287 15 8 0 2.279686 1.028214 -0.516516 16 16 0 2.231305 -0.377778 -0.432009 17 1 0 -0.539592 3.192336 0.368006 18 1 0 0.997657 0.348600 2.220224 19 8 0 1.855341 -1.459993 -1.250001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467695 1.472771 0.000000 4 C 2.871697 2.524965 1.487025 0.000000 5 C 2.436908 2.832947 2.526137 1.472535 0.000000 6 C 1.458070 2.439442 2.875039 2.468026 1.346844 7 H 4.043433 2.702273 2.137202 3.486305 4.662023 8 H 1.089417 2.133599 3.469330 3.959468 3.392974 9 H 2.129946 1.090174 2.188208 3.497544 3.923007 10 C 3.675852 2.443633 1.345659 2.487266 3.780602 11 C 4.213085 3.776706 2.484966 1.343800 2.441200 12 H 3.441346 3.923239 3.497859 2.186931 1.090406 13 H 2.184183 3.394515 3.962057 3.469549 2.134182 14 H 4.914906 4.217064 2.772649 2.144209 3.453831 15 O 5.312434 4.560528 3.518456 3.442494 4.513071 16 S 4.839355 3.935981 3.204255 3.685502 4.733098 17 H 4.873341 4.660835 3.486274 2.138005 2.702446 18 H 4.599326 3.453276 2.142520 2.771869 4.217150 19 O 4.502171 3.752659 3.562218 4.222310 4.958839 6 7 8 9 10 6 C 0.000000 7 H 4.877022 0.000000 8 H 2.184149 4.764583 0.000000 9 H 3.442669 2.441250 2.492052 0.000000 10 C 4.219506 1.079761 4.574335 2.641760 0.000000 11 C 3.673017 4.021842 5.299510 4.654345 2.942364 12 H 2.130491 5.610759 4.305956 5.013249 4.657095 13 H 1.088618 5.934941 2.458548 4.305902 5.305531 14 H 4.600189 3.726283 5.997607 4.920473 2.703848 15 O 5.299119 3.991947 6.229019 5.008056 3.340779 16 S 5.201537 3.228139 5.624057 4.118762 2.902772 17 H 4.042763 5.102323 5.931737 5.610215 4.022754 18 H 4.917275 1.801866 5.560023 3.722052 1.080502 19 O 5.076275 3.639897 5.064344 3.766839 3.542012 11 12 13 14 15 11 C 0.000000 12 H 2.638178 0.000000 13 H 4.571629 2.494599 0.000000 14 H 1.081973 3.720115 5.560427 0.000000 15 O 3.087536 4.940194 6.217558 2.721073 0.000000 16 S 3.791713 5.411520 6.153054 3.495206 1.409360 17 H 1.080729 2.439326 4.764186 1.800674 3.662531 18 H 2.703759 4.919117 5.999814 2.096020 3.097615 19 O 4.687360 5.736137 5.919633 4.628021 2.628545 16 17 18 19 16 S 0.000000 17 H 4.589510 0.000000 18 H 3.013943 3.725678 0.000000 19 O 1.407711 5.477026 4.006132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4987961 0.6864106 0.5946042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0603112603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000520 0.000250 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127392879419E-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 -0.000016144 0.000005800 -0.000030895 2 6 0.000036473 0.000026465 -0.000097128 3 6 -0.000066594 0.000059898 -0.000024736 4 6 -0.000158917 0.000059892 0.000009814 5 6 -0.000239241 0.000014695 0.000148240 6 6 -0.000167907 -0.000033827 0.000129693 7 1 -0.000003034 0.000013515 -0.000000323 8 1 0.000007196 0.000005680 -0.000006074 9 1 0.000008512 0.000020720 -0.000022551 10 6 -0.000091552 0.000118985 0.000015239 11 6 -0.000149078 0.000069387 -0.000066704 12 1 -0.000023335 -0.000016994 0.000028807 13 1 -0.000012018 -0.000009148 0.000024134 14 1 -0.000017838 0.000008086 -0.000020880 15 8 0.000441513 -0.000166812 0.000103049 16 16 0.000389836 -0.000205826 -0.000069593 17 1 -0.000016295 0.000001050 0.000000086 18 1 -0.000016826 0.000008891 0.000003817 19 8 0.000095248 0.000019543 -0.000123994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441513 RMS 0.000110245 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 = 0.027801572 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 = 0.26576 NET REACTION COORDINATE UP TO THIS POINT = 7.97416 # 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 -2.535290 -1.207190 -0.283596 2 6 0 -1.455761 -1.373759 0.504605 3 6 0 -0.647425 -0.235526 0.973828 4 6 0 -1.024217 1.113818 0.475168 5 6 0 -2.240491 1.210979 -0.349306 6 6 0 -2.948000 0.123959 -0.712337 7 1 0 0.658112 -1.414112 2.187938 8 1 0 -3.132665 -2.050755 -0.627620 9 1 0 -1.135392 -2.363804 0.829638 10 6 0 0.385258 -0.439415 1.811997 11 6 0 -0.292691 2.211844 0.729865 12 1 0 -2.534084 2.213291 -0.662553 13 1 0 -3.840292 0.196028 -1.331791 14 1 0 0.629661 2.204272 1.295498 15 8 0 2.297786 1.023240 -0.511881 16 16 0 2.239444 -0.382546 -0.433086 17 1 0 -0.551363 3.195977 0.365869 18 1 0 0.989089 0.356747 2.223092 19 8 0 1.859188 -1.459732 -1.255531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467647 1.472804 0.000000 4 C 2.871610 2.524903 1.487065 0.000000 5 C 2.436959 2.832990 2.526048 1.472590 0.000000 6 C 1.458118 2.439443 2.874896 2.467981 1.346838 7 H 4.043404 2.702535 2.137184 3.486293 4.661610 8 H 1.089408 2.133603 3.469310 3.959320 3.392984 9 H 2.129967 1.090171 2.188258 3.497409 3.923038 10 C 3.675676 2.443691 1.345561 2.487220 3.780158 11 C 4.212618 3.776244 2.484949 1.343749 2.441365 12 H 3.441410 3.923259 3.497703 2.186995 1.090390 13 H 2.184208 3.394491 3.961883 3.469542 2.134190 14 H 4.914116 4.216254 2.772550 2.144142 3.453952 15 O 5.327810 4.568146 3.530735 3.466724 4.545067 16 S 4.847729 3.939074 3.214815 3.703446 4.755645 17 H 4.872952 4.660437 3.486267 2.137972 2.702748 18 H 4.598982 3.453280 2.142341 2.771606 4.216294 19 O 4.507757 3.754244 3.570970 4.234678 4.976073 6 7 8 9 10 6 C 0.000000 7 H 4.876607 0.000000 8 H 2.184184 4.764731 0.000000 9 H 3.442703 2.442038 2.492127 0.000000 10 C 4.219036 1.079729 4.574268 2.642098 0.000000 11 C 3.672856 4.022134 5.298864 4.653671 2.942754 12 H 2.130519 5.610122 4.305996 5.013260 4.656480 13 H 1.088624 5.934364 2.458582 4.305926 5.304948 14 H 4.599866 3.726924 5.996560 4.919325 2.704734 15 O 5.326083 3.989767 6.241204 5.005842 3.346271 16 S 5.219589 3.230249 5.628527 4.112101 2.912325 17 H 4.042733 5.102518 5.931133 5.609576 4.023012 18 H 4.916463 1.801867 5.559809 3.722437 1.080502 19 O 5.090402 3.647210 5.065784 3.759360 3.552920 11 12 13 14 15 11 C 0.000000 12 H 2.638687 0.000000 13 H 4.571587 2.494677 0.000000 14 H 1.082004 3.720662 5.560232 0.000000 15 O 3.108904 4.978543 6.247602 2.728387 0.000000 16 S 3.807233 5.438529 6.172974 3.503003 1.409201 17 H 1.080705 2.440185 4.764326 1.800697 3.689022 18 H 2.704455 4.917973 5.998829 2.098325 3.104348 19 O 4.696046 5.757043 5.935607 4.630810 2.628789 16 17 18 19 16 S 0.000000 17 H 4.607903 0.000000 18 H 3.027412 3.726058 0.000000 19 O 1.407600 5.487743 4.019637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5001062 0.6824858 0.5910236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8046568947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000512 0.000236 0.000002 Rot= 1.000000 0.000017 -0.000045 -0.000083 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127935815057E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000019945 0.000010162 -0.000024959 2 6 0.000030730 0.000023859 -0.000096737 3 6 -0.000059351 0.000052046 -0.000029184 4 6 -0.000142579 0.000056505 0.000000489 5 6 -0.000220805 0.000014529 0.000145105 6 6 -0.000162587 -0.000033470 0.000131228 7 1 -0.000002791 0.000012212 -0.000000885 8 1 0.000005757 0.000006132 -0.000005325 9 1 0.000006797 0.000021765 -0.000022721 10 6 -0.000083450 0.000105646 0.000007678 11 6 -0.000124089 0.000054005 -0.000083921 12 1 -0.000020237 -0.000018133 0.000028818 13 1 -0.000010024 -0.000009232 0.000025551 14 1 -0.000018079 0.000006120 -0.000024234 15 8 0.000394766 -0.000153445 0.000112289 16 16 0.000361517 -0.000184341 -0.000051897 17 1 -0.000013318 0.000000264 -0.000001739 18 1 -0.000015768 0.000007309 0.000002842 19 8 0.000093456 0.000028066 -0.000112398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394766 RMS 0.000101532 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 = 0.032454204 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 = 0.26575 NET REACTION COORDINATE UP TO THIS POINT = 8.23990 # 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 -2.536714 -1.207950 -0.284879 2 6 0 -1.453680 -1.372632 0.498879 3 6 0 -0.650684 -0.232196 0.972003 4 6 0 -1.032093 1.116619 0.475324 5 6 0 -2.254207 1.211983 -0.340775 6 6 0 -2.958552 0.123225 -0.704735 7 1 0 0.656263 -1.407522 2.187718 8 1 0 -3.130370 -2.052998 -0.631654 9 1 0 -1.126569 -2.362544 0.817526 10 6 0 0.380486 -0.433391 1.812532 11 6 0 -0.299611 2.215290 0.724158 12 1 0 -2.554512 2.214335 -0.647399 13 1 0 -3.854931 0.193813 -1.318440 14 1 0 0.627187 2.208532 1.282563 15 8 0 2.315245 1.018407 -0.506462 16 16 0 2.247605 -0.387152 -0.433850 17 1 0 -0.562029 3.199173 0.362239 18 1 0 0.980590 0.364508 2.225710 19 8 0 1.863246 -1.459112 -1.261022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467581 1.472835 0.000000 4 C 2.871483 2.524809 1.487099 0.000000 5 C 2.437008 2.833036 2.525930 1.472643 0.000000 6 C 1.458168 2.439449 2.874722 2.467917 1.346834 7 H 4.043349 2.702824 2.137163 3.486277 4.661107 8 H 1.089398 2.133610 3.469276 3.959121 3.392988 9 H 2.129998 1.090166 2.188312 3.497227 3.923068 10 C 3.675477 2.443773 1.345467 2.487174 3.779629 11 C 4.212049 3.775687 2.484928 1.343699 2.441548 12 H 3.441478 3.923278 3.497504 2.187063 1.090372 13 H 2.184235 3.394466 3.961668 3.469521 2.134201 14 H 4.913196 4.215318 2.772464 2.144089 3.454095 15 O 5.342964 4.575213 3.542119 3.489731 4.576551 16 S 4.856502 3.942165 3.224983 3.720798 4.778306 17 H 4.872461 4.659948 3.486254 2.137938 2.703076 18 H 4.598599 3.453299 2.142170 2.771355 4.215326 19 O 4.513933 3.755893 3.579326 4.246443 4.993499 6 7 8 9 10 6 C 0.000000 7 H 4.876101 0.000000 8 H 2.184218 4.764881 0.000000 9 H 3.442744 2.442946 2.492219 0.000000 10 C 4.218486 1.079699 4.574198 2.642515 0.000000 11 C 3.672661 4.022495 5.298085 4.652863 2.943229 12 H 2.130557 5.609350 4.306041 5.013266 4.655741 13 H 1.088629 5.933658 2.458622 4.305957 5.304256 14 H 4.599498 3.727733 5.995340 4.917992 2.705824 15 O 5.352905 3.986973 6.253313 5.002984 3.350932 16 S 5.238123 3.232049 5.633541 4.105260 2.921387 17 H 4.042673 5.102768 5.930388 5.608804 4.023332 18 H 4.915543 1.801866 5.559574 3.722891 1.080502 19 O 5.105192 3.654214 5.068038 3.751740 3.563344 11 12 13 14 15 11 C 0.000000 12 H 2.639270 0.000000 13 H 4.571529 2.494774 0.000000 14 H 1.082043 3.721289 5.560008 0.000000 15 O 3.128006 5.016436 6.277765 2.732499 0.000000 16 S 3.821255 5.465680 6.193623 3.508476 1.409058 17 H 1.080682 2.441160 4.764459 1.800722 3.713367 18 H 2.705359 4.916661 5.997699 2.101152 3.110249 19 O 4.703204 5.778177 5.952564 4.631337 2.629023 16 17 18 19 16 S 0.000000 17 H 4.624882 0.000000 18 H 3.040325 3.726596 0.000000 19 O 1.407496 5.496959 4.032614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5020113 0.6786317 0.5874980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5632596396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000503 0.000220 -0.000028 Rot= 1.000000 0.000022 -0.000052 -0.000078 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128439286870E-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 -0.000023400 0.000014114 -0.000019258 2 6 0.000024605 0.000021292 -0.000096677 3 6 -0.000052978 0.000044888 -0.000033067 4 6 -0.000127255 0.000054807 -0.000008149 5 6 -0.000203167 0.000014763 0.000142952 6 6 -0.000157824 -0.000033250 0.000132835 7 1 -0.000002637 0.000010945 -0.000001303 8 1 0.000004382 0.000006446 -0.000004661 9 1 0.000005071 0.000022731 -0.000022915 10 6 -0.000076586 0.000093381 0.000001293 11 6 -0.000101702 0.000038381 -0.000100268 12 1 -0.000017214 -0.000019175 0.000028935 13 1 -0.000007834 -0.000009353 0.000027094 14 1 -0.000019044 0.000004089 -0.000027704 15 8 0.000352383 -0.000140454 0.000120689 16 16 0.000336347 -0.000164953 -0.000036315 17 1 -0.000010615 -0.000000455 -0.000003459 18 1 -0.000014804 0.000005913 0.000001978 19 8 0.000092271 0.000035891 -0.000101999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352383 RMS 0.000094058 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 = 0.037882181 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 = 0.26573 NET REACTION COORDINATE UP TO THIS POINT = 8.50564 # 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 -2.538540 -1.208588 -0.285949 2 6 0 -1.451698 -1.371568 0.492860 3 6 0 -0.653800 -0.229104 0.969794 4 6 0 -1.039587 1.119187 0.474991 5 6 0 -2.267988 1.212968 -0.331894 6 6 0 -2.969536 0.122619 -0.696481 7 1 0 0.654361 -1.401330 2.187153 8 1 0 -3.128714 -2.054970 -0.635373 9 1 0 -1.117803 -2.361343 0.804799 10 6 0 0.375805 -0.427740 1.812702 11 6 0 -0.305499 2.218248 0.717007 12 1 0 -2.574989 2.215369 -0.631575 13 1 0 -3.870322 0.191850 -1.303862 14 1 0 0.626147 2.212067 1.267387 15 8 0 2.331935 1.013768 -0.500250 16 16 0 2.255757 -0.391556 -0.434291 17 1 0 -0.571457 3.201870 0.357035 18 1 0 0.972196 0.371810 2.228056 19 8 0 1.867525 -1.458117 -1.266451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346972 0.000000 3 C 2.467494 1.472865 0.000000 4 C 2.871311 2.524681 1.487128 0.000000 5 C 2.437056 2.833086 2.525781 1.472694 0.000000 6 C 1.458220 2.439459 2.874511 2.467832 1.346830 7 H 4.043267 2.703147 2.137139 3.486254 4.660502 8 H 1.089387 2.133619 3.469228 3.958867 3.392987 9 H 2.130039 1.090158 2.188370 3.496995 3.923097 10 C 3.675251 2.443882 1.345376 2.487124 3.779002 11 C 4.211366 3.775023 2.484904 1.343649 2.441751 12 H 3.441550 3.923297 3.497256 2.187135 1.090352 13 H 2.184265 3.394441 3.961405 3.469486 2.134215 14 H 4.912126 4.214235 2.772389 2.144050 3.454261 15 O 5.357828 4.581700 3.552517 3.511321 4.607312 16 S 4.865679 3.945282 3.234713 3.737436 4.800963 17 H 4.871856 4.659357 3.486235 2.137903 2.703438 18 H 4.598168 3.453337 2.142005 2.771115 4.214224 19 O 4.520737 3.757646 3.587247 4.257513 5.011043 6 7 8 9 10 6 C 0.000000 7 H 4.875490 0.000000 8 H 2.184254 4.765035 0.000000 9 H 3.442793 2.443992 2.492332 0.000000 10 C 4.217843 1.079669 4.574122 2.643020 0.000000 11 C 3.672425 4.022935 5.297156 4.651903 2.943803 12 H 2.130606 5.608426 4.306091 5.013268 4.654858 13 H 1.088632 5.932804 2.458670 4.305996 5.303438 14 H 4.599077 3.728727 5.993920 4.916445 2.707143 15 O 5.379428 3.983603 6.265308 4.999522 3.354719 16 S 5.257072 3.233587 5.639140 4.098330 2.929932 17 H 4.042581 5.103079 5.929485 5.607880 4.023722 18 H 4.914495 1.801865 5.559312 3.723424 1.080501 19 O 5.120620 3.660925 5.071182 3.744072 3.573246 11 12 13 14 15 11 C 0.000000 12 H 2.639937 0.000000 13 H 4.571451 2.494893 0.000000 14 H 1.082091 3.722007 5.559751 0.000000 15 O 3.144606 5.053612 6.307879 2.733163 0.000000 16 S 3.833613 5.492820 6.214930 3.511437 1.408931 17 H 1.080660 2.442268 4.764589 1.800751 3.735293 18 H 2.706493 4.915152 5.996400 2.104562 3.115230 19 O 4.708694 5.799439 5.970483 4.629428 2.629249 16 17 18 19 16 S 0.000000 17 H 4.640263 0.000000 18 H 3.052597 3.727307 0.000000 19 O 1.407397 5.504527 4.044976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5045244 0.6748645 0.5840473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3375057858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000490 0.000202 -0.000059 Rot= 1.000000 0.000026 -0.000059 -0.000072 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128909688959E-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 -0.000026534 0.000017621 -0.000013716 2 6 0.000018137 0.000018775 -0.000096918 3 6 -0.000047363 0.000038455 -0.000036522 4 6 -0.000112800 0.000054830 -0.000016116 5 6 -0.000186347 0.000015342 0.000141651 6 6 -0.000153609 -0.000033024 0.000134530 7 1 -0.000002544 0.000009712 -0.000001615 8 1 0.000003075 0.000006606 -0.000004055 9 1 0.000003367 0.000023548 -0.000023104 10 6 -0.000070730 0.000082144 -0.000004209 11 6 -0.000082005 0.000022408 -0.000115804 12 1 -0.000014299 -0.000020051 0.000029115 13 1 -0.000005485 -0.000009476 0.000028731 14 1 -0.000020689 0.000001984 -0.000031247 15 8 0.000314101 -0.000127965 0.000128464 16 16 0.000314182 -0.000147550 -0.000022533 17 1 -0.000008190 -0.000001129 -0.000005087 18 1 -0.000013902 0.000004713 0.000001214 19 8 0.000091634 0.000043059 -0.000092779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314182 RMS 0.000087791 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 = 0.044244793 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 8.77135 # 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 -2.540791 -1.209096 -0.286784 2 6 0 -1.449856 -1.370583 0.486582 3 6 0 -0.656760 -0.226285 0.967207 4 6 0 -1.046639 1.121494 0.474148 5 6 0 -2.281737 1.213934 -0.322697 6 6 0 -2.980897 0.122157 -0.687587 7 1 0 0.652382 -1.395598 2.186266 8 1 0 -3.127758 -2.056643 -0.638738 9 1 0 -1.109194 -2.360220 0.791519 10 6 0 0.371228 -0.422520 1.812507 11 6 0 -0.310285 2.220666 0.708383 12 1 0 -2.595359 2.216399 -0.615138 13 1 0 -3.886385 0.190169 -1.288078 14 1 0 0.626585 2.214795 1.249941 15 8 0 2.347730 1.009373 -0.493252 16 16 0 2.263864 -0.395718 -0.434406 17 1 0 -0.579539 3.204024 0.350210 18 1 0 0.963957 0.378583 2.230102 19 8 0 1.872023 -1.456733 -1.271791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467384 1.472895 0.000000 4 C 2.871090 2.524517 1.487152 0.000000 5 C 2.437103 2.833140 2.525596 1.472744 0.000000 6 C 1.458277 2.439473 2.874259 2.467724 1.346828 7 H 4.043156 2.703508 2.137112 3.486226 4.659786 8 H 1.089375 2.133630 3.469164 3.958552 3.392979 9 H 2.130092 1.090147 2.188434 3.496709 3.923125 10 C 3.674993 2.444022 1.345287 2.487072 3.778267 11 C 4.210556 3.774239 2.484875 1.343600 2.441978 12 H 3.441629 3.923315 3.496954 2.187212 1.090329 13 H 2.184297 3.394413 3.961088 3.469434 2.134233 14 H 4.910888 4.212987 2.772325 2.144024 3.454454 15 O 5.372324 4.587583 3.561846 3.531313 4.637122 16 S 4.875252 3.948455 3.243959 3.753243 4.823479 17 H 4.871129 4.658656 3.486211 2.137867 2.703839 18 H 4.597684 3.453395 2.141843 2.770882 4.212971 19 O 4.528189 3.759546 3.594699 4.267804 5.028615 6 7 8 9 10 6 C 0.000000 7 H 4.874764 0.000000 8 H 2.184290 4.765195 0.000000 9 H 3.442851 2.445192 2.492467 0.000000 10 C 4.217094 1.079640 4.574041 2.643623 0.000000 11 C 3.672144 4.023460 5.296061 4.650772 2.944483 12 H 2.130666 5.607335 4.306146 5.013264 4.653814 13 H 1.088634 5.931789 2.458724 4.306042 5.302478 14 H 4.598595 3.729920 5.992277 4.914656 2.708712 15 O 5.405477 3.979687 6.277147 4.995509 3.357589 16 S 5.276345 3.234897 5.645353 4.091415 2.937926 17 H 4.042456 5.103455 5.928411 5.606791 4.024188 18 H 4.913302 1.801865 5.559020 3.724046 1.080500 19 O 5.136636 3.667346 5.075279 3.736468 3.582580 11 12 13 14 15 11 C 0.000000 12 H 2.640698 0.000000 13 H 4.571353 2.495037 0.000000 14 H 1.082149 3.722827 5.559456 0.000000 15 O 3.158512 5.089783 6.337746 2.730220 0.000000 16 S 3.844174 5.519770 6.236792 3.511764 1.408821 17 H 1.080638 2.443528 4.764719 1.800785 3.754574 18 H 2.707876 4.913419 5.994907 2.108604 3.119195 19 O 4.712411 5.820704 5.989308 4.624972 2.629467 16 17 18 19 16 S 0.000000 17 H 4.653892 0.000000 18 H 3.064132 3.728202 0.000000 19 O 1.407304 5.510327 4.056627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5076477 0.6712018 0.5806925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1286955594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000476 0.000181 -0.000091 Rot= 1.000000 0.000031 -0.000065 -0.000065 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129353116686E-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=1.81D-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 -0.000029398 0.000020611 -0.000008259 2 6 0.000011430 0.000016359 -0.000097402 3 6 -0.000042460 0.000032753 -0.000039653 4 6 -0.000099108 0.000056421 -0.000023451 5 6 -0.000170372 0.000016161 0.000141021 6 6 -0.000149939 -0.000032592 0.000136328 7 1 -0.000002497 0.000008520 -0.000001850 8 1 0.000001836 0.000006615 -0.000003484 9 1 0.000001723 0.000024132 -0.000023251 10 6 -0.000065624 0.000071865 -0.000009096 11 6 -0.000065008 0.000006143 -0.000130529 12 1 -0.000011535 -0.000020689 0.000029288 13 1 -0.000003038 -0.000009558 0.000030409 14 1 -0.000022910 -0.000000184 -0.000034762 15 8 0.000279620 -0.000116172 0.000135784 16 16 0.000294874 -0.000131957 -0.000010286 17 1 -0.000006050 -0.000001783 -0.000006640 18 1 -0.000013027 0.000003712 0.000000526 19 8 0.000091482 0.000049641 -0.000084691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294874 RMS 0.000082687 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 = 0.051057863 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.03706 # 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 -2.543480 -1.209467 -0.287360 2 6 0 -1.448199 -1.369688 0.480094 3 6 0 -0.659553 -0.223769 0.964255 4 6 0 -1.053193 1.123520 0.472787 5 6 0 -2.295348 1.214881 -0.313231 6 6 0 -2.992562 0.121850 -0.678086 7 1 0 0.650314 -1.390376 2.185073 8 1 0 -3.127556 -2.057999 -0.641704 9 1 0 -1.100848 -2.359191 0.777778 10 6 0 0.366775 -0.417779 1.811943 11 6 0 -0.313937 2.222504 0.698301 12 1 0 -2.615449 2.217428 -0.598176 13 1 0 -3.903011 0.188796 -1.271150 14 1 0 0.628488 2.216651 1.230276 15 8 0 2.362514 1.005265 -0.485493 16 16 0 2.271891 -0.399608 -0.434198 17 1 0 -0.586213 3.205604 0.341772 18 1 0 0.955938 0.384767 2.231805 19 8 0 1.876735 -1.454958 -1.277017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467250 1.472924 0.000000 4 C 2.870820 2.524315 1.487171 0.000000 5 C 2.437151 2.833200 2.525373 1.472794 0.000000 6 C 1.458337 2.439492 2.873963 2.467591 1.346827 7 H 4.043015 2.703912 2.137082 3.486191 4.658949 8 H 1.089363 2.133645 3.469084 3.958173 3.392965 9 H 2.130157 1.090131 2.188503 3.496365 3.923152 10 C 3.674701 2.444194 1.345200 2.487016 3.777412 11 C 4.209610 3.773328 2.484841 1.343548 2.442231 12 H 3.441715 3.923333 3.496594 2.187292 1.090303 13 H 2.184332 3.394381 3.960715 3.469364 2.134254 14 H 4.909468 4.211559 2.772267 2.144009 3.454674 15 O 5.386378 4.592853 3.570039 3.549555 4.665757 16 S 4.885205 3.951715 3.252683 3.768119 4.845707 17 H 4.870272 4.657837 3.486182 2.137828 2.704283 18 H 4.597141 3.453474 2.141684 2.770650 4.211550 19 O 4.536297 3.761636 3.601650 4.277247 5.046108 6 7 8 9 10 6 C 0.000000 7 H 4.873915 0.000000 8 H 2.184328 4.765363 0.000000 9 H 3.442918 2.446559 2.492627 0.000000 10 C 4.216229 1.079613 4.573954 2.644332 0.000000 11 C 3.671814 4.024074 5.294787 4.649460 2.945278 12 H 2.130739 5.606062 4.306208 5.013254 4.652597 13 H 1.088634 5.930601 2.458784 4.306096 5.301364 14 H 4.598047 3.731321 5.990393 4.912605 2.710545 15 O 5.430870 3.975255 6.288788 4.991022 3.359500 16 S 5.295834 3.236002 5.652198 4.084632 2.945326 17 H 4.042297 5.103900 5.927155 5.605524 4.024736 18 H 4.911949 1.801867 5.558695 3.724765 1.080499 19 O 5.153164 3.673466 5.080375 3.729052 3.591294 11 12 13 14 15 11 C 0.000000 12 H 2.641560 0.000000 13 H 4.571231 2.495207 0.000000 14 H 1.082218 3.723757 5.559119 0.000000 15 O 3.169610 5.124662 6.367156 2.723631 0.000000 16 S 3.852860 5.546338 6.259082 3.509424 1.408728 17 H 1.080617 2.444952 4.764849 1.800824 3.771055 18 H 2.709518 4.911440 5.993203 2.113310 3.122048 19 O 4.714303 5.841829 6.008945 4.617938 2.629675 16 17 18 19 16 S 0.000000 17 H 4.665667 0.000000 18 H 3.074825 3.729286 0.000000 19 O 1.407216 5.514294 4.067467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5113702 0.6676603 0.5774528 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9378707572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129775217065E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000032050 0.000023031 -0.000002827 2 6 0.000004554 0.000014068 -0.000097992 3 6 -0.000038190 0.000027777 -0.000042585 4 6 -0.000086140 0.000059249 -0.000030182 5 6 -0.000155326 0.000017097 0.000140808 6 6 -0.000146744 -0.000031770 0.000138176 7 1 -0.000002474 0.000007381 -0.000002046 8 1 0.000000676 0.000006476 -0.000002927 9 1 0.000000179 0.000024410 -0.000023317 10 6 -0.000061043 0.000062464 -0.000013606 11 6 -0.000050648 -0.000010191 -0.000144371 12 1 -0.000008985 -0.000021021 0.000029394 13 1 -0.000000584 -0.000009556 0.000032050 14 1 -0.000025509 -0.000002369 -0.000038111 15 8 0.000248644 -0.000105205 0.000142745 16 16 0.000278245 -0.000117949 0.000000699 17 1 -0.000004202 -0.000002434 -0.000008107 18 1 -0.000012149 0.000002914 -0.000000093 19 8 0.000091745 0.000055627 -0.000077709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278245 RMS 0.000078667 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 = 0.058095039 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.30277 # 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 -2.546612 -1.209697 -0.287656 2 6 0 -1.446770 -1.368893 0.473453 3 6 0 -0.662171 -0.221577 0.960957 4 6 0 -1.059213 1.125250 0.470913 5 6 0 -2.308714 1.215811 -0.303560 6 6 0 -3.004447 0.121707 -0.668030 7 1 0 0.648166 -1.385701 2.183579 8 1 0 -3.128147 -2.059024 -0.644227 9 1 0 -1.092873 -2.358267 0.763691 10 6 0 0.362477 -0.413551 1.811001 11 6 0 -0.316466 2.223742 0.686831 12 1 0 -2.635087 2.218462 -0.580810 13 1 0 -3.920069 0.187750 -1.253175 14 1 0 0.631777 2.217599 1.208526 15 8 0 2.376204 1.001476 -0.477020 16 16 0 2.279803 -0.403203 -0.433674 17 1 0 -0.591472 3.206595 0.331780 18 1 0 0.948212 0.390324 2.233111 19 8 0 1.881648 -1.452802 -1.282108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467091 1.472953 0.000000 4 C 2.870498 2.524075 1.487188 0.000000 5 C 2.437199 2.833265 2.525112 1.472842 0.000000 6 C 1.458401 2.439514 2.873621 2.467433 1.346828 7 H 4.042844 2.704362 2.137048 3.486150 4.657989 8 H 1.089349 2.133663 3.468987 3.957730 3.392944 9 H 2.130235 1.090112 2.188576 3.495961 3.923179 10 C 3.674372 2.444399 1.345114 2.486955 3.776434 11 C 4.208525 3.772286 2.484802 1.343495 2.442509 12 H 3.441808 3.923351 3.496174 2.187376 1.090273 13 H 2.184369 3.394346 3.960281 3.469276 2.134278 14 H 4.907859 4.209942 2.772214 2.144003 3.454920 15 O 5.399932 4.597518 3.577059 3.565949 4.693025 16 S 4.895512 3.955096 3.260858 3.781994 4.867507 17 H 4.869283 4.656898 3.486147 2.137788 2.704774 18 H 4.596535 3.453575 2.141526 2.770418 4.209952 19 O 4.545055 3.763961 3.608084 4.285802 5.063416 6 7 8 9 10 6 C 0.000000 7 H 4.872939 0.000000 8 H 2.184367 4.765542 0.000000 9 H 3.442995 2.448099 2.492813 0.000000 10 C 4.215243 1.079587 4.573858 2.645151 0.000000 11 C 3.671436 4.024779 5.293331 4.647959 2.946190 12 H 2.130825 5.604604 4.306277 5.013238 4.651198 13 H 1.088632 5.929232 2.458851 4.306156 5.300088 14 H 4.597429 3.732930 5.988258 4.910280 2.712646 15 O 5.455445 3.970329 6.300198 4.986154 3.360422 16 S 5.315426 3.236905 5.659682 4.078100 2.952087 17 H 4.042104 5.104414 5.925712 5.604074 4.025366 18 H 4.910427 1.801872 5.558335 3.725584 1.080499 19 O 5.170115 3.679262 5.086497 3.721953 3.599340 11 12 13 14 15 11 C 0.000000 12 H 2.642526 0.000000 13 H 4.571087 2.495405 0.000000 14 H 1.082298 3.724799 5.558737 0.000000 15 O 3.177885 5.157991 6.395906 2.713493 0.000000 16 S 3.859662 5.572336 6.281657 3.504485 1.408650 17 H 1.080597 2.446547 4.764984 1.800870 3.784681 18 H 2.711423 4.909203 5.991276 2.118688 3.123696 19 O 4.714382 5.862670 6.029276 4.608392 2.629872 16 17 18 19 16 S 0.000000 17 H 4.675552 0.000000 18 H 3.084569 3.730559 0.000000 19 O 1.407133 5.516424 4.077399 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5156676 0.6642533 0.5743439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7656215157 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000440 0.000133 -0.000153 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130181016360E-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=6.50D-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 -0.000034572 0.000024851 0.000002599 2 6 -0.000002384 0.000011939 -0.000098527 3 6 -0.000034514 0.000023479 -0.000045403 4 6 -0.000073930 0.000062825 -0.000036338 5 6 -0.000141318 0.000018006 0.000140713 6 6 -0.000143930 -0.000030417 0.000140006 7 1 -0.000002453 0.000006304 -0.000002236 8 1 -0.000000399 0.000006215 -0.000002356 9 1 -0.000001229 0.000024332 -0.000023264 10 6 -0.000056757 0.000053848 -0.000017946 11 6 -0.000038773 -0.000026190 -0.000157166 12 1 -0.000006706 -0.000021006 0.000029376 13 1 0.000001772 -0.000009434 0.000033573 14 1 -0.000028254 -0.000004501 -0.000041124 15 8 0.000220879 -0.000095283 0.000149365 16 16 0.000264057 -0.000105270 0.000010577 17 1 -0.000002630 -0.000003095 -0.000009481 18 1 -0.000011242 0.000002313 -0.000000658 19 8 0.000092385 0.000061085 -0.000071708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264057 RMS 0.000075618 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 = 0.064827005 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 = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.56848 # 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 -2.550186 -1.209785 -0.287652 2 6 0 -1.445607 -1.368202 0.466725 3 6 0 -0.664611 -0.219716 0.957337 4 6 0 -1.064686 1.126683 0.468547 5 6 0 -2.321741 1.216726 -0.293756 6 6 0 -3.016465 0.121733 -0.657488 7 1 0 0.645964 -1.381589 2.181778 8 1 0 -3.129556 -2.059716 -0.646260 9 1 0 -1.085369 -2.357455 0.749385 10 6 0 0.358369 -0.409851 1.809665 11 6 0 -0.317933 2.224380 0.674087 12 1 0 -2.654116 2.219505 -0.563175 13 1 0 -3.937420 0.187038 -1.234279 14 1 0 0.636316 2.217637 1.184902 15 8 0 2.388754 0.998021 -0.467893 16 16 0 2.287576 -0.406493 -0.432852 17 1 0 -0.595364 3.207003 0.320351 18 1 0 0.940858 0.395233 2.233958 19 8 0 1.886748 -1.450281 -1.287047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466907 1.472982 0.000000 4 C 2.870127 2.523798 1.487201 0.000000 5 C 2.437248 2.833336 2.524813 1.472888 0.000000 6 C 1.458470 2.439540 2.873233 2.467249 1.346830 7 H 4.042645 2.704858 2.137010 3.486103 4.656907 8 H 1.089336 2.133685 3.468873 3.957224 3.392918 9 H 2.130325 1.090088 2.188655 3.495500 3.923204 10 C 3.674007 2.444638 1.345029 2.486890 3.775331 11 C 4.207301 3.771113 2.484757 1.343438 2.442813 12 H 3.441909 3.923369 3.495695 2.187463 1.090241 13 H 2.184407 3.394306 3.959786 3.469171 2.134305 14 H 4.906061 4.208138 2.772163 2.144005 3.455193 15 O 5.412949 4.601614 3.582904 3.580465 4.718784 16 S 4.906149 3.958633 3.268473 3.794840 4.888761 17 H 4.868163 4.655839 3.486108 2.137745 2.705311 18 H 4.595866 3.453698 2.141367 2.770181 4.208175 19 O 4.554450 3.766570 3.613998 4.293463 5.080446 6 7 8 9 10 6 C 0.000000 7 H 4.871837 0.000000 8 H 2.184407 4.765732 0.000000 9 H 3.443080 2.449811 2.493026 0.000000 10 C 4.214135 1.079561 4.573756 2.646079 0.000000 11 C 3.671007 4.025573 5.291693 4.646272 2.947218 12 H 2.130924 5.602961 4.306352 5.013217 4.649618 13 H 1.088627 5.927684 2.458925 4.306224 5.298648 14 H 4.596741 3.734740 5.985875 4.907682 2.715010 15 O 5.479072 3.964924 6.311364 4.981016 3.360334 16 S 5.335010 3.237591 5.667804 4.071940 2.958165 17 H 4.041879 5.104996 5.924086 5.602443 4.026077 18 H 4.908734 1.801883 5.557940 3.726505 1.080499 19 O 5.187396 3.684700 5.093655 3.715307 3.606670 11 12 13 14 15 11 C 0.000000 12 H 2.643595 0.000000 13 H 4.570920 2.495630 0.000000 14 H 1.082390 3.725953 5.558312 0.000000 15 O 3.183431 5.189571 6.423824 2.700044 0.000000 16 S 3.864645 5.597603 6.304374 3.497120 1.408589 17 H 1.080577 2.448312 4.765123 1.800925 3.795510 18 H 2.713582 4.906705 5.989124 2.124717 3.124062 19 O 4.712728 5.883092 6.050168 4.596492 2.630058 16 17 18 19 16 S 0.000000 17 H 4.683589 0.000000 18 H 3.093266 3.732013 0.000000 19 O 1.407056 5.516784 4.086332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205042 0.6609889 0.5713755 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6119513928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 3\endo rerun\ex3endotsirc.chk" B after Tr= -0.000420 0.000109 -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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130574747399E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-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 -0.000037038 0.000026086 0.000008032 2 6 -0.000009295 0.000010010 -0.000098825 3 6 -0.000031407 0.000019780 -0.000048172 4 6 -0.000062601 0.000066544 -0.000041962 5 6 -0.000128438 0.000018751 0.000140427 6 6 -0.000141399 -0.000028455 0.000141746 7 1 -0.000002427 0.000005311 -0.000002440 8 1 -0.000001381 0.000005858 -0.000001759 9 1 -0.000002477 0.000023885 -0.000023068 10 6 -0.000052557 0.000045930 -0.000022297 11 6 -0.000029175 -0.000041321 -0.000168679 12 1 -0.000004728 -0.000020639 0.000029173 13 1 0.000003941 -0.000009171 0.000034887 14 1 -0.000030877 -0.000006497 -0.000043623 15 8 0.000196077 -0.000086538 0.000155566 16 16 0.000252060 -0.000093675 0.000019508 17 1 -0.000001331 -0.000003750 -0.000010739 18 1 -0.000010287 0.000001875 -0.000001190 19 8 0.000093338 0.000066016 -0.000066583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252060 RMS 0.000073388 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 = 0.070773831 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 = 0.26572 NET REACTION COORDINATE UP TO THIS POINT = 9.83420 # 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 -9.83420 2 -0.00761 -9.56848 3 -0.00757 -9.30277 4 -0.00753 -9.03706 5 -0.00748 -8.77135 6 -0.00744 -8.50564 7 -0.00739 -8.23990 8 -0.00733 -7.97416 9 -0.00727 -7.70839 10 -0.00721 -7.44262 11 -0.00714 -7.17683 12 -0.00706 -6.91103 13 -0.00698 -6.64522 14 -0.00688 -6.37941 15 -0.00678 -6.11360 16 -0.00667 -5.84779 17 -0.00655 -5.58197 18 -0.00642 -5.31615 19 -0.00627 -5.05034 20 -0.00611 -4.78452 21 -0.00593 -4.51871 22 -0.00574 -4.25289 23 -0.00552 -3.98708 24 -0.00529 -3.72126 25 -0.00502 -3.45545 26 -0.00473 -3.18963 27 -0.00442 -2.92381 28 -0.00407 -2.65800 29 -0.00368 -2.39218 30 -0.00326 -2.12637 31 -0.00282 -1.86055 32 -0.00234 -1.59474 33 -0.00184 -1.32893 34 -0.00134 -1.06312 35 -0.00086 -0.79731 36 -0.00044 -0.53152 37 -0.00012 -0.26576 38 0.00000 0.00000 39 -0.00018 0.26577 40 -0.00081 0.53149 41 -0.00208 0.79726 42 -0.00419 1.06305 43 -0.00726 1.32886 44 -0.01132 1.59468 45 -0.01628 1.86050 46 -0.02193 2.12633 47 -0.02801 2.39216 48 -0.03421 2.65798 49 -0.04023 2.92379 50 -0.04579 3.18955 51 -0.05060 3.45517 52 -0.05449 3.72043 53 -0.05744 3.98504 54 -0.05965 4.24946 55 -0.06133 4.51405 56 -0.06264 4.77869 57 -0.06371 5.04371 58 -0.06463 5.30911 59 -0.06543 5.57467 60 -0.06614 5.84029 61 -0.06677 6.10594 62 -0.06733 6.37160 63 -0.06784 6.63728 64 -0.06829 6.90297 65 -0.06870 7.16870 66 -0.06907 7.43445 67 -0.06941 7.70022 68 -0.06972 7.96601 69 -0.06999 8.23181 70 -0.07025 8.49763 71 -0.07047 8.76345 72 -0.07067 9.02928 73 -0.07085 9.29511 74 -0.07101 9.56095 75 -0.07115 9.82679 76 -0.07127 10.09264 77 -0.07138 10.35847 78 -0.07147 10.62431 79 -0.07155 10.89013 80 -0.07161 11.15596 81 -0.07167 11.42178 82 -0.07172 11.68760 83 -0.07176 11.95342 84 -0.07180 12.21925 -------------------------------------------------------------------------- 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 -2.550186 -1.209785 -0.287652 2 6 0 -1.445607 -1.368202 0.466725 3 6 0 -0.664611 -0.219716 0.957337 4 6 0 -1.064686 1.126683 0.468547 5 6 0 -2.321741 1.216726 -0.293756 6 6 0 -3.016465 0.121733 -0.657488 7 1 0 0.645964 -1.381589 2.181778 8 1 0 -3.129556 -2.059716 -0.646260 9 1 0 -1.085369 -2.357455 0.749385 10 6 0 0.358369 -0.409851 1.809665 11 6 0 -0.317933 2.224380 0.674087 12 1 0 -2.654116 2.219505 -0.563175 13 1 0 -3.937420 0.187038 -1.234279 14 1 0 0.636316 2.217637 1.184902 15 8 0 2.388754 0.998021 -0.467893 16 16 0 2.287576 -0.406493 -0.432852 17 1 0 -0.595364 3.207003 0.320351 18 1 0 0.940858 0.395233 2.233958 19 8 0 1.886748 -1.450281 -1.287047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466907 1.472982 0.000000 4 C 2.870127 2.523798 1.487201 0.000000 5 C 2.437248 2.833336 2.524813 1.472888 0.000000 6 C 1.458470 2.439540 2.873233 2.467249 1.346830 7 H 4.042645 2.704858 2.137010 3.486103 4.656907 8 H 1.089336 2.133685 3.468873 3.957224 3.392918 9 H 2.130325 1.090088 2.188655 3.495500 3.923204 10 C 3.674007 2.444638 1.345029 2.486890 3.775331 11 C 4.207301 3.771113 2.484757 1.343438 2.442813 12 H 3.441909 3.923369 3.495695 2.187463 1.090241 13 H 2.184407 3.394306 3.959786 3.469171 2.134305 14 H 4.906061 4.208138 2.772163 2.144005 3.455193 15 O 5.412949 4.601614 3.582904 3.580465 4.718784 16 S 4.906149 3.958633 3.268473 3.794840 4.888761 17 H 4.868163 4.655839 3.486108 2.137745 2.705311 18 H 4.595866 3.453698 2.141367 2.770181 4.208175 19 O 4.554450 3.766570 3.613998 4.293463 5.080446 6 7 8 9 10 6 C 0.000000 7 H 4.871837 0.000000 8 H 2.184407 4.765732 0.000000 9 H 3.443080 2.449811 2.493026 0.000000 10 C 4.214135 1.079561 4.573756 2.646079 0.000000 11 C 3.671007 4.025573 5.291693 4.646272 2.947218 12 H 2.130924 5.602961 4.306352 5.013217 4.649618 13 H 1.088627 5.927684 2.458925 4.306224 5.298648 14 H 4.596741 3.734740 5.985875 4.907682 2.715010 15 O 5.479072 3.964924 6.311364 4.981016 3.360334 16 S 5.335010 3.237591 5.667804 4.071940 2.958165 17 H 4.041879 5.104996 5.924086 5.602443 4.026077 18 H 4.908734 1.801883 5.557940 3.726505 1.080499 19 O 5.187396 3.684700 5.093655 3.715307 3.606670 11 12 13 14 15 11 C 0.000000 12 H 2.643595 0.000000 13 H 4.570920 2.495630 0.000000 14 H 1.082390 3.725953 5.558312 0.000000 15 O 3.183431 5.189571 6.423824 2.700044 0.000000 16 S 3.864645 5.597603 6.304374 3.497120 1.408589 17 H 1.080577 2.448312 4.765123 1.800925 3.795510 18 H 2.713582 4.906705 5.989124 2.124717 3.124062 19 O 4.712728 5.883092 6.050168 4.596492 2.630058 16 17 18 19 16 S 0.000000 17 H 4.683589 0.000000 18 H 3.093266 3.732013 0.000000 19 O 1.407056 5.516784 4.086332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5205042 0.6609889 0.5713755 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18658 -1.11843 -1.09018 -1.01278 -0.99031 Alpha occ. eigenvalues -- -0.90303 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60558 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54124 -0.52735 -0.52364 -0.50840 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43998 -0.42682 Alpha occ. eigenvalues -- -0.40058 -0.39697 -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 0.22045 0.22288 0.22487 Alpha virt. eigenvalues -- 0.22667 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 4.110235 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901493 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984094 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148149 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155988 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839113 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853629 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843953 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428328 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317288 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849568 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834812 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.582256 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.855099 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.843923 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834483 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.571774 Mulliken charges: 1 1 C -0.110235 2 C -0.194930 3 C 0.098507 4 C 0.015906 5 C -0.148149 6 C -0.155988 7 H 0.160887 8 H 0.146371 9 H 0.156047 10 C -0.428328 11 C -0.317288 12 H 0.150432 13 H 0.149115 14 H 0.165188 15 O -0.582256 16 S 1.144901 17 H 0.156077 18 H 0.165517 19 O -0.571774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036135 2 C -0.038883 3 C 0.098507 4 C 0.015906 5 C 0.002283 6 C -0.006873 10 C -0.101924 11 C 0.003977 15 O -0.582256 16 S 1.144901 19 O -0.571774 APT charges: 1 1 C -0.110235 2 C -0.194930 3 C 0.098507 4 C 0.015906 5 C -0.148149 6 C -0.155988 7 H 0.160887 8 H 0.146371 9 H 0.156047 10 C -0.428328 11 C -0.317288 12 H 0.150432 13 H 0.149115 14 H 0.165188 15 O -0.582256 16 S 1.144901 17 H 0.156077 18 H 0.165517 19 O -0.571774 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036135 2 C -0.038883 3 C 0.098507 4 C 0.015906 5 C 0.002283 6 C -0.006873 10 C -0.101924 11 C 0.003977 15 O -0.582256 16 S 1.144901 19 O -0.571774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.2630 Z= 1.4870 Tot= 1.5154 N-N= 3.286119513928D+02 E-N=-5.858641869017D+02 KE=-3.419244127667D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.537 17.857 120.042 34.999 10.034 44.927 This type of calculation cannot be archived. I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 8 minutes 57.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 10:30:13 2017.