Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall,phase=(15,19)) pm6 geom=c onnectivity integral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=15,102=19,131=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=1,101=15,102=19,131=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=1,101=15,102=19,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.01035 0.27149 -0.59324 C 2.13036 1.19731 -0.14364 C 0.88546 0.81551 0.51389 C 0.58462 -0.60633 0.6466 C 1.56555 -1.55528 0.12488 C 2.71851 -1.13969 -0.45119 H -0.86702 1.59277 1.53345 H 3.94724 0.55278 -1.06879 H 2.32777 2.2648 -0.24844 C -0.04271 1.76581 0.85122 C -0.63165 -1.04426 1.10586 H 1.33703 -2.61441 0.23671 H 3.45751 -1.8491 -0.8241 H -1.24738 -0.46869 1.78919 S -1.98387 -0.1685 -0.60383 O -3.25489 -0.65145 -0.16788 H 0.06682 2.80528 0.56472 H -0.88962 -2.09549 1.12573 O -1.45928 1.18655 -0.55382 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= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.010346 0.271487 -0.593243 2 6 0 2.130360 1.197306 -0.143635 3 6 0 0.885458 0.815514 0.513885 4 6 0 0.584617 -0.606332 0.646597 5 6 0 1.565549 -1.555281 0.124880 6 6 0 2.718508 -1.139690 -0.451185 7 1 0 -0.867016 1.592772 1.533453 8 1 0 3.947235 0.552776 -1.068786 9 1 0 2.327772 2.264798 -0.248438 10 6 0 -0.042706 1.765806 0.851224 11 6 0 -0.631645 -1.044264 1.105859 12 1 0 1.337026 -2.614411 0.236707 13 1 0 3.457508 -1.849103 -0.824099 14 1 0 -1.247381 -0.468686 1.789191 15 16 0 -1.983870 -0.168501 -0.603825 16 8 0 -3.254887 -0.651453 -0.167877 17 1 0 0.066821 2.805275 0.564723 18 1 0 -0.889619 -2.095492 1.125727 19 8 0 -1.459282 1.186554 -0.553821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354128 0.000000 3 C 2.457000 1.458725 0.000000 4 C 2.862155 2.503377 1.459371 0.000000 5 C 2.437257 2.822737 2.496902 1.461137 0.000000 6 C 1.448023 2.429415 2.848553 2.458269 1.354209 7 H 4.615470 3.457352 2.171362 2.780254 4.220390 8 H 1.087670 2.138307 3.456640 3.948831 3.397230 9 H 2.134968 1.090639 2.182162 3.476070 3.913228 10 C 3.693318 2.456655 1.370526 2.462203 3.760808 11 C 4.228741 3.770218 2.472005 1.371860 2.459902 12 H 3.437619 3.911934 3.470609 2.183234 1.089259 13 H 2.179484 3.391896 3.937744 3.458458 2.136914 14 H 4.934783 4.233259 2.797245 2.163489 3.444299 15 S 5.013571 4.359368 3.232739 2.890048 3.879761 16 O 6.347117 5.693802 4.445138 3.925200 4.913168 17 H 4.052815 2.710264 2.152185 3.451649 4.631857 18 H 4.875159 4.644790 3.463987 2.149543 2.705803 19 O 4.562508 3.613018 2.602974 2.972031 4.138586 6 7 8 9 10 6 C 0.000000 7 H 4.925558 0.000000 8 H 2.180743 5.570480 0.000000 9 H 3.432830 3.719331 2.495326 0.000000 10 C 4.214556 1.083912 4.591025 2.660341 0.000000 11 C 3.695540 2.681827 5.314674 4.641353 2.882392 12 H 2.134594 4.923387 4.306806 5.002362 4.633313 13 H 1.090162 6.008832 2.463479 4.304866 5.303374 14 H 4.604108 2.111797 6.016266 4.940201 2.706285 15 S 4.804047 2.986202 5.992865 4.963618 3.102713 16 O 6.000007 3.692289 7.357470 6.298975 4.147266 17 H 4.860685 1.811257 4.774905 2.462772 1.083778 18 H 4.052011 3.710801 5.935012 5.590354 3.962605 19 O 4.782873 2.207375 5.467841 3.949386 2.077588 11 12 13 14 15 11 C 0.000000 12 H 2.663917 0.000000 13 H 4.592785 2.491475 0.000000 14 H 1.085064 3.700473 5.556151 0.000000 15 S 2.349147 4.209195 5.699258 2.521716 0.000000 16 O 2.942465 5.010245 6.849908 2.809555 1.427858 17 H 3.949637 5.576200 5.923582 3.734337 3.796601 18 H 1.082601 2.453076 4.770749 1.792952 2.811055 19 O 2.901046 4.784518 5.784729 2.876530 1.453914 16 17 18 19 16 O 0.000000 17 H 4.849682 0.000000 18 H 3.058292 5.024641 0.000000 19 O 2.598349 2.490058 3.730579 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0110899 0.6908842 0.5919762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3159882396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776724180E-02 A.U. after 21 cycles NFock= 20 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.15D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16874 -1.10168 -1.08058 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90569 -0.84890 -0.77589 -0.74767 -0.71677 Alpha occ. eigenvalues -- -0.63685 -0.61353 -0.59375 -0.56140 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03882 -0.01311 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08867 0.10093 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18987 0.20316 Alpha virt. eigenvalues -- 0.20570 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27924 0.28864 Alpha virt. eigenvalues -- 0.29453 0.29988 0.33108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.221117 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069807 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.795521 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259775 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.055131 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.852404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856674 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.089207 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.543409 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839416 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.858724 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.821426 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801879 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633149 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852234 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823312 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 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.638790 Mulliken charges: 1 1 C -0.221117 2 C -0.069807 3 C -0.142508 4 C 0.204479 5 C -0.259775 6 C -0.055131 7 H 0.147596 8 H 0.154485 9 H 0.143326 10 C -0.089207 11 C -0.543409 12 H 0.160584 13 H 0.141276 14 H 0.178574 15 S 1.198121 16 O -0.633149 17 H 0.147766 18 H 0.176688 19 O -0.638790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066633 2 C 0.073519 3 C -0.142508 4 C 0.204479 5 C -0.099191 6 C 0.086145 10 C 0.206155 11 C -0.188148 15 S 1.198121 16 O -0.633149 19 O -0.638790 APT charges: 1 1 C -0.221117 2 C -0.069807 3 C -0.142508 4 C 0.204479 5 C -0.259775 6 C -0.055131 7 H 0.147596 8 H 0.154485 9 H 0.143326 10 C -0.089207 11 C -0.543409 12 H 0.160584 13 H 0.141276 14 H 0.178574 15 S 1.198121 16 O -0.633149 17 H 0.147766 18 H 0.176688 19 O -0.638790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066633 2 C 0.073519 3 C -0.142508 4 C 0.204479 5 C -0.099191 6 C 0.086145 10 C 0.206155 11 C -0.188148 15 S 1.198121 16 O -0.633149 19 O -0.638790 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8199 Y= 0.5586 Z= -0.3801 Tot= 2.8997 N-N= 3.373159882396D+02 E-N=-6.031487108310D+02 KE=-3.430478159961D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.237 14.944 106.596 -18.816 -1.832 37.930 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027827 -0.000034955 -0.000016030 2 6 -0.000027544 0.000032106 0.000020767 3 6 -0.000004846 0.000009064 -0.000003146 4 6 -0.000013830 -0.000028742 -0.000008251 5 6 -0.000044405 -0.000015936 0.000032363 6 6 0.000041442 0.000018910 -0.000017458 7 1 -0.000004028 0.000007162 -0.000000270 8 1 0.000000829 -0.000001493 -0.000002007 9 1 -0.000001015 0.000002319 0.000001256 10 6 0.000005850 -0.000002619 -0.000001845 11 6 0.000030541 0.000001755 -0.000001470 12 1 -0.000003391 -0.000000834 -0.000004698 13 1 0.000002068 0.000000613 -0.000000411 14 1 0.000002562 0.000002583 0.000000704 15 16 0.000004923 -0.000002501 -0.000001032 16 8 -0.000000740 0.000002954 0.000001273 17 1 -0.000004913 0.000000879 0.000003517 18 1 -0.000002674 0.000004347 -0.000000344 19 8 -0.000008655 0.000004387 -0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044405 RMS 0.000014900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 15 19 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2693 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057532 0.272069 -0.574003 2 6 0 2.175098 1.197992 -0.124739 3 6 0 0.931721 0.813445 0.528810 4 6 0 0.632331 -0.603941 0.661752 5 6 0 1.612160 -1.553236 0.144370 6 6 0 2.766400 -1.137352 -0.432246 7 1 0 -0.818244 1.591804 1.559026 8 1 0 3.994529 0.555203 -1.048074 9 1 0 2.372631 2.265433 -0.229178 10 6 0 -0.011538 1.761394 0.853916 11 6 0 -0.594683 -1.039128 1.109865 12 1 0 1.384323 -2.612394 0.256458 13 1 0 3.504876 -1.847754 -0.804475 14 1 0 -1.197798 -0.470592 1.810970 15 16 0 -1.930200 -0.169282 -0.579520 16 8 0 -3.206311 -0.647527 -0.148602 17 1 0 0.093740 2.799094 0.557841 18 1 0 -0.849652 -2.091277 1.130276 19 8 0 -1.399312 1.190599 -0.523011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355678 0.000000 3 C 2.455272 1.456362 0.000000 4 C 2.859385 2.499132 1.454747 0.000000 5 C 2.436575 2.821095 2.492383 1.459079 0.000000 6 C 1.446140 2.428587 2.845222 2.456748 1.355623 7 H 4.616617 3.456913 2.174756 2.780389 4.218933 8 H 1.087599 2.139171 3.454569 3.946073 3.397516 9 H 2.135766 1.090576 2.181522 3.472133 3.911533 10 C 3.698139 2.461008 1.376240 2.458923 3.758540 11 C 4.230050 3.768374 2.469728 1.376865 2.463057 12 H 3.436483 3.910202 3.466323 2.182576 1.089168 13 H 2.178734 3.392185 3.934559 3.456647 2.137620 14 H 4.934315 4.231733 2.797772 2.165145 3.441735 15 S 5.007223 4.350832 3.222536 2.880321 3.871390 16 O 6.345262 5.689119 4.440341 3.923486 4.911599 17 H 4.055982 2.713208 2.155426 3.446959 4.628103 18 H 4.874019 4.641495 3.460124 2.151269 2.705923 19 O 4.550797 3.596538 2.585012 2.958312 4.128317 6 7 8 9 10 6 C 0.000000 7 H 4.925762 0.000000 8 H 2.179974 5.570843 0.000000 9 H 3.431507 3.719292 2.495201 0.000000 10 C 4.215908 1.084765 4.595762 2.666722 0.000000 11 C 3.699275 2.678345 5.315962 4.638762 2.872019 12 H 2.135462 4.921714 4.306814 5.000579 4.629838 13 H 1.090216 6.008832 2.464407 4.304794 5.304845 14 H 4.603417 2.112111 6.015533 4.939230 2.702762 15 S 4.797593 2.985172 5.987222 4.956302 3.076283 16 O 5.999472 3.692352 7.355794 6.294158 4.124866 17 H 4.859938 1.814286 4.778092 2.469319 1.084235 18 H 4.053058 3.708086 5.934236 5.586783 3.952453 19 O 4.772919 2.198519 5.456458 3.933085 2.036579 11 12 13 14 15 11 C 0.000000 12 H 2.668321 0.000000 13 H 4.596190 2.491385 0.000000 14 H 1.085600 3.697455 5.554482 0.000000 15 S 2.322554 4.201632 5.692795 2.518262 0.000000 16 O 2.925353 5.009860 6.849142 2.811646 1.429290 17 H 3.938351 5.571413 5.923255 3.732190 3.768446 18 H 1.082795 2.454744 4.771214 1.791974 2.790170 19 O 2.878436 4.776919 5.775974 2.871869 1.460929 16 17 18 19 16 O 0.000000 17 H 4.823753 0.000000 18 H 3.045289 5.013323 0.000000 19 O 2.604637 2.446365 3.715670 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0250900 0.6935272 0.5933858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6693747777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.089555 0.001998 0.034230 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392297777222E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.32D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043032 -0.000287458 0.000071908 2 6 -0.000508176 0.000030009 0.000232144 3 6 0.000232288 -0.000741643 -0.000503227 4 6 0.000431932 0.000311872 -0.000535473 5 6 -0.000310730 0.000134450 0.000291739 6 6 0.000201224 0.000299564 0.000005270 7 1 0.000182579 0.000064662 0.000052827 8 1 -0.000005023 0.000010361 0.000016328 9 1 -0.000026695 -0.000003344 0.000007227 10 6 -0.002597950 -0.000549051 -0.001913510 11 6 -0.001667753 0.000533527 -0.001635749 12 1 -0.000007309 0.000008087 0.000005315 13 1 -0.000003133 0.000003925 0.000008378 14 1 0.000119552 -0.000113804 0.000043790 15 16 0.001718033 -0.001074931 0.001854465 16 8 0.000127684 0.000380910 0.000184486 17 1 -0.000158501 -0.000073921 -0.000170231 18 1 -0.000049221 0.000024039 -0.000086847 19 8 0.002278166 0.001042746 0.002071160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597950 RMS 0.000806380 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 = 0.000003627 at pt 43 Maximum DWI gradient std dev = 0.071085489 at pt 42 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.26920 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057404 0.271071 -0.573196 2 6 0 2.172419 1.197524 -0.123537 3 6 0 0.931369 0.809674 0.525586 4 6 0 0.633458 -0.602274 0.658541 5 6 0 1.611090 -1.552144 0.145812 6 6 0 2.767019 -1.135927 -0.431834 7 1 0 -0.814709 1.591219 1.568782 8 1 0 3.994102 0.556431 -1.046360 9 1 0 2.370300 2.264811 -0.228024 10 6 0 -0.028985 1.755738 0.838235 11 6 0 -0.605550 -1.034580 1.096364 12 1 0 1.383821 -2.611346 0.257509 13 1 0 3.504441 -1.847702 -0.803694 14 1 0 -1.193319 -0.474475 1.817480 15 16 0 -1.924754 -0.171580 -0.573997 16 8 0 -3.205715 -0.645439 -0.147512 17 1 0 0.075729 2.792269 0.536074 18 1 0 -0.855546 -2.088086 1.119566 19 8 0 -1.386456 1.195129 -0.510592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357831 0.000000 3 C 2.453048 1.453271 0.000000 4 C 2.855770 2.493857 1.449146 0.000000 5 C 2.435756 2.819275 2.486851 1.456334 0.000000 6 C 1.443589 2.427671 2.841060 2.454747 1.357602 7 H 4.617805 3.455702 2.178958 2.781571 4.217828 8 H 1.087528 2.140357 3.451881 3.942488 3.397956 9 H 2.136880 1.090493 2.180797 3.467390 3.909641 10 C 3.704345 2.466331 1.383859 2.455879 3.756511 11 C 4.231948 3.766637 2.467625 1.383371 2.466761 12 H 3.435008 3.908270 3.461207 2.181798 1.089054 13 H 2.177652 3.392682 3.930564 3.454239 2.138620 14 H 4.933540 4.229813 2.798629 2.167161 3.438103 15 S 5.001783 4.343292 3.213935 2.872123 3.863453 16 O 6.344120 5.685193 4.436877 3.923115 4.910169 17 H 4.059225 2.715587 2.159378 3.442235 4.624236 18 H 4.872602 4.637792 3.455849 2.153443 2.705499 19 O 4.539349 3.579862 2.567986 2.945773 4.118695 6 7 8 9 10 6 C 0.000000 7 H 4.926313 0.000000 8 H 2.178864 5.570854 0.000000 9 H 3.429860 3.718403 2.494988 0.000000 10 C 4.218108 1.085416 4.601659 2.674441 0.000000 11 C 3.704035 2.676144 5.317835 4.636342 2.860932 12 H 2.136654 4.920826 4.306791 4.998579 4.626520 13 H 1.090273 6.009149 2.465463 4.304699 5.307147 14 H 4.602304 2.114778 6.014456 4.938335 2.699711 15 S 4.791962 2.988504 5.982138 4.950069 3.050064 16 O 5.999580 3.696648 7.354576 6.290309 4.102312 17 H 4.859075 1.817110 4.780869 2.475301 1.084741 18 H 4.054186 3.706851 5.933279 5.582992 3.941742 19 O 4.763546 2.192619 5.444757 3.916284 1.994077 11 12 13 14 15 11 C 0.000000 12 H 2.673475 0.000000 13 H 4.600370 2.491251 0.000000 14 H 1.085910 3.693424 5.552049 0.000000 15 S 2.296774 4.194107 5.686677 2.519108 0.000000 16 O 2.908525 5.009259 6.848518 2.817829 1.430837 17 H 3.927192 5.566665 5.922869 3.731501 3.744141 18 H 1.083011 2.455954 4.771394 1.790228 2.772067 19 O 2.857223 4.770080 5.767633 2.871376 1.470265 16 17 18 19 16 O 0.000000 17 H 4.801355 0.000000 18 H 3.034800 5.002560 0.000000 19 O 2.613278 2.405068 3.703887 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0382441 0.6959187 0.5946390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9859963174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000206 -0.000075 -0.000121 Rot= 1.000000 0.000031 0.000004 -0.000024 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464175563263E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020659 -0.000514297 0.000223988 2 6 -0.001004434 -0.000075984 0.000500728 3 6 0.000317737 -0.001527196 -0.001144775 4 6 0.000801876 0.000659432 -0.001173048 5 6 -0.000514197 0.000375950 0.000571823 6 6 0.000320392 0.000585876 0.000061670 7 1 0.000296069 0.000064308 0.000183950 8 1 -0.000012072 0.000030953 0.000040297 9 1 -0.000059983 -0.000016098 0.000024544 10 6 -0.006148286 -0.001622346 -0.004906213 11 6 -0.003882206 0.001429233 -0.004106594 12 1 -0.000011979 0.000025356 0.000025498 13 1 -0.000015780 0.000003625 0.000016187 14 1 0.000219226 -0.000199207 0.000137611 15 16 0.004312046 -0.002399509 0.004556505 16 8 0.000242454 0.000823237 0.000460190 17 1 -0.000425176 -0.000160169 -0.000501999 18 1 -0.000134404 0.000072288 -0.000245119 19 8 0.005678057 0.002444546 0.005274757 ------------------------------------------------------------------- Cartesian Forces: Max 0.006148286 RMS 0.001966059 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 = 0.000005264 at pt 68 Maximum DWI gradient std dev = 0.038671159 at pt 20 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 0.53834 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057398 0.269757 -0.572487 2 6 0 2.169765 1.197087 -0.122099 3 6 0 0.931694 0.805563 0.522338 4 6 0 0.635237 -0.600453 0.655246 5 6 0 1.609903 -1.550974 0.147390 6 6 0 2.767796 -1.134347 -0.431587 7 1 0 -0.809485 1.591720 1.579666 8 1 0 3.993595 0.557600 -1.045012 9 1 0 2.368162 2.264137 -0.227030 10 6 0 -0.047002 1.750247 0.822653 11 6 0 -0.616673 -1.029991 1.083453 12 1 0 1.383310 -2.610270 0.258419 13 1 0 3.503824 -1.847745 -0.803250 14 1 0 -1.187548 -0.479253 1.825436 15 16 0 -1.919751 -0.174220 -0.568829 16 8 0 -3.205378 -0.643742 -0.146414 17 1 0 0.059759 2.786126 0.516750 18 1 0 -0.860391 -2.085141 1.110479 19 8 0 -1.373348 1.200727 -0.498344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360398 0.000000 3 C 2.450377 1.449624 0.000000 4 C 2.851571 2.488010 1.443064 0.000000 5 C 2.434857 2.817430 2.480690 1.453059 0.000000 6 C 1.440566 2.426728 2.836282 2.452357 1.359967 7 H 4.618672 3.453646 2.183504 2.783415 4.216797 8 H 1.087474 2.141745 3.448669 3.938341 3.398514 9 H 2.138209 1.090397 2.180007 3.462270 3.907713 10 C 3.711545 2.472367 1.393005 2.453420 3.754913 11 C 4.234416 3.765298 2.466080 1.391095 2.470886 12 H 3.433298 3.906312 3.455651 2.180928 1.088935 13 H 2.176319 3.393330 3.925950 3.451339 2.139797 14 H 4.932608 4.227832 2.800001 2.169466 3.433679 15 S 4.996913 4.336380 3.206456 2.864961 3.855759 16 O 6.343373 5.681673 4.434307 3.923628 4.908800 17 H 4.062559 2.717590 2.164008 3.437917 4.620585 18 H 4.871036 4.634018 3.451616 2.156024 2.704667 19 O 4.528103 3.563036 2.551698 2.934184 4.109576 6 7 8 9 10 6 C 0.000000 7 H 4.926816 0.000000 8 H 2.177512 5.570271 0.000000 9 H 3.428009 3.716683 2.494674 0.000000 10 C 4.221029 1.086085 4.608363 2.683083 0.000000 11 C 3.709564 2.675214 5.320280 4.634424 2.849959 12 H 2.138051 4.920443 4.306730 4.996542 4.623663 13 H 1.090325 6.009397 2.466578 4.304571 5.310130 14 H 4.600875 2.119497 6.013218 4.937801 2.697609 15 S 4.786834 2.994539 5.977456 4.944554 3.024398 16 O 6.000069 3.703639 7.353633 6.287019 4.079903 17 H 4.858283 1.819885 4.783356 2.480807 1.085366 18 H 4.055332 3.707026 5.932235 5.579311 3.931240 19 O 4.754588 2.188365 5.432913 3.899148 1.950948 11 12 13 14 15 11 C 0.000000 12 H 2.679159 0.000000 13 H 4.605092 2.491018 0.000000 14 H 1.086162 3.688642 5.549031 0.000000 15 S 2.271650 4.186752 5.680741 2.522236 0.000000 16 O 2.891912 5.008710 6.847953 2.826108 1.432383 17 H 3.916818 5.562338 5.922563 3.732444 3.722982 18 H 1.083269 2.456819 4.771278 1.788036 2.755711 19 O 2.837383 4.763985 5.759598 2.873467 1.481217 16 17 18 19 16 O 0.000000 17 H 4.781726 0.000000 18 H 3.025950 4.992839 0.000000 19 O 2.623405 2.365947 3.694370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0505806 0.6981380 0.5957680 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2743540860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000143 -0.000069 -0.000059 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610144306916E-02 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.84D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.34D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-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 0.000063706 -0.000961788 0.000378604 2 6 -0.001677879 -0.000181571 0.000981697 3 6 0.000577883 -0.002603509 -0.002014252 4 6 0.001423609 0.001081464 -0.002070130 5 6 -0.000863047 0.000707433 0.001036631 6 6 0.000592140 0.001037289 0.000070044 7 1 0.000465105 0.000104367 0.000413088 8 1 -0.000024673 0.000056038 0.000055975 9 1 -0.000102844 -0.000032895 0.000045137 10 6 -0.011126250 -0.003099357 -0.009030762 11 6 -0.006848208 0.002699137 -0.007303422 12 1 -0.000025214 0.000049121 0.000038883 13 1 -0.000035438 0.000000481 0.000016284 14 1 0.000384858 -0.000323232 0.000332841 15 16 0.007479412 -0.004547072 0.007883197 16 8 0.000235046 0.001239399 0.000861743 17 1 -0.000732170 -0.000277439 -0.000867699 18 1 -0.000221465 0.000136251 -0.000413204 19 8 0.010435430 0.004915881 0.009585344 ------------------------------------------------------------------- Cartesian Forces: Max 0.011126250 RMS 0.003549637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005502 at pt 68 Maximum DWI gradient std dev = 0.016247930 at pt 11 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.80754 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057500 0.268167 -0.571856 2 6 0 2.167123 1.196719 -0.120431 3 6 0 0.932553 0.801298 0.519027 4 6 0 0.637520 -0.598669 0.651838 5 6 0 1.608594 -1.549784 0.149089 6 6 0 2.768748 -1.132643 -0.431468 7 1 0 -0.802941 1.593224 1.590951 8 1 0 3.993012 0.558725 -1.044015 9 1 0 2.366189 2.263456 -0.226146 10 6 0 -0.065473 1.744908 0.807173 11 6 0 -0.627915 -1.025414 1.071148 12 1 0 1.382786 -2.609234 0.259116 13 1 0 3.503096 -1.847863 -0.803056 14 1 0 -1.180746 -0.484641 1.834245 15 16 0 -1.915111 -0.177151 -0.563969 16 8 0 -3.205239 -0.642332 -0.145301 17 1 0 0.045492 2.780622 0.499622 18 1 0 -0.864554 -2.082386 1.102579 19 8 0 -1.360096 1.207239 -0.486240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363365 0.000000 3 C 2.447377 1.445485 0.000000 4 C 2.846952 2.481834 1.436869 0.000000 5 C 2.433934 2.815648 2.474161 1.449262 0.000000 6 C 1.437134 2.425824 2.831109 2.449655 1.362721 7 H 4.619147 3.450699 2.188174 2.785903 4.215799 8 H 1.087447 2.143342 3.445047 3.933803 3.399229 9 H 2.139768 1.090290 2.179105 3.457009 3.905836 10 C 3.719603 2.479001 1.403383 2.451669 3.753741 11 C 4.237345 3.764302 2.465112 1.399735 2.475304 12 H 3.431416 3.904422 3.449926 2.179913 1.088820 13 H 2.174762 3.394153 3.920924 3.448003 2.141161 14 H 4.931407 4.225631 2.801691 2.171907 3.428512 15 S 4.992517 4.329997 3.199912 2.858634 3.848255 16 O 6.342938 5.678468 4.432462 3.924810 4.907456 17 H 4.066041 2.719289 2.169096 3.434134 4.617205 18 H 4.869429 4.630264 3.447574 2.158891 2.703566 19 O 4.517116 3.546153 2.536058 2.923525 4.100968 6 7 8 9 10 6 C 0.000000 7 H 4.927219 0.000000 8 H 2.175951 5.569057 0.000000 9 H 3.426033 3.714086 2.494308 0.000000 10 C 4.224611 1.086819 4.615758 2.692512 0.000000 11 C 3.715733 2.675461 5.323192 4.632958 2.839138 12 H 2.139654 4.920552 4.306669 4.994564 4.621295 13 H 1.090360 6.009518 2.467741 4.304454 5.313711 14 H 4.599115 2.125901 6.011719 4.937408 2.696220 15 S 4.782160 3.002471 5.973096 4.939657 2.999251 16 O 6.000901 3.712589 7.352893 6.284182 4.057616 17 H 4.857643 1.822293 4.785661 2.485927 1.086096 18 H 4.056623 3.708425 5.931212 5.575801 3.920966 19 O 4.746093 2.184978 5.421019 3.881809 1.907368 11 12 13 14 15 11 C 0.000000 12 H 2.685293 0.000000 13 H 4.610240 2.490705 0.000000 14 H 1.086450 3.683289 5.545458 0.000000 15 S 2.247228 4.179547 5.674980 2.526909 0.000000 16 O 2.875604 5.008216 6.847460 2.835848 1.433913 17 H 3.907177 5.558484 5.922404 3.734545 3.704539 18 H 1.083594 2.457546 4.771039 1.785525 2.740616 19 O 2.818916 4.758615 5.751926 2.877373 1.493526 16 17 18 19 16 O 0.000000 17 H 4.764429 0.000000 18 H 3.018239 4.984034 0.000000 19 O 2.634712 2.328762 3.686671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0621296 0.7002086 0.5967817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5388579145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000093 -0.000061 -0.000019 Rot= 1.000000 0.000016 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851527508371E-02 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.46D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000152724 -0.001612106 0.000548979 2 6 -0.002477074 -0.000269508 0.001655806 3 6 0.001051308 -0.003862105 -0.003119498 4 6 0.002306442 0.001478938 -0.003214063 5 6 -0.001322779 0.001100941 0.001648849 6 6 0.000996458 0.001631462 0.000043660 7 1 0.000707543 0.000194219 0.000706321 8 1 -0.000044060 0.000086243 0.000062814 9 1 -0.000150217 -0.000052969 0.000064020 10 6 -0.017346490 -0.004863251 -0.014061048 11 6 -0.010450193 0.004218048 -0.010949553 12 1 -0.000040439 0.000075358 0.000046224 13 1 -0.000063095 -0.000006396 0.000008909 14 1 0.000614834 -0.000492966 0.000601151 15 16 0.010978034 -0.007582524 0.011612426 16 8 0.000106054 0.001618249 0.001371823 17 1 -0.001037243 -0.000400871 -0.001222837 18 1 -0.000306766 0.000203570 -0.000582343 19 8 0.016324959 0.008535668 0.014778359 ------------------------------------------------------------------- Cartesian Forces: Max 0.017346490 RMS 0.005484225 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 = 0.000003989 at pt 69 Maximum DWI gradient std dev = 0.008385966 at pt 15 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07676 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057682 0.266374 -0.571268 2 6 0 2.164508 1.196428 -0.118584 3 6 0 0.933744 0.797114 0.515630 4 6 0 0.640072 -0.597092 0.648335 5 6 0 1.607197 -1.548602 0.150881 6 6 0 2.769843 -1.130861 -0.431433 7 1 0 -0.795357 1.595588 1.602040 8 1 0 3.992362 0.559834 -1.043300 9 1 0 2.364343 2.262795 -0.225370 10 6 0 -0.084250 1.739640 0.791747 11 6 0 -0.639146 -1.020882 1.059365 12 1 0 1.382287 -2.608270 0.259630 13 1 0 3.502281 -1.848039 -0.803042 14 1 0 -1.173263 -0.490453 1.843336 15 16 0 -1.910729 -0.180334 -0.559338 16 8 0 -3.205250 -0.641111 -0.144166 17 1 0 0.032615 2.775637 0.484357 18 1 0 -0.868329 -2.079794 1.095375 19 8 0 -1.346747 1.214520 -0.474220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366631 0.000000 3 C 2.444206 1.440993 0.000000 4 C 2.842154 2.475638 1.430967 0.000000 5 C 2.433012 2.813965 2.467583 1.445047 0.000000 6 C 1.433412 2.424990 2.825823 2.446780 1.365776 7 H 4.619089 3.446836 2.192632 2.788881 4.214743 8 H 1.087456 2.145088 3.441179 3.929117 3.400086 9 H 2.141508 1.090172 2.178053 3.451873 3.904047 10 C 3.728278 2.486100 1.414534 2.450618 3.752897 11 C 4.240581 3.763576 2.464699 1.408880 2.479897 12 H 3.429419 3.902646 3.444324 2.178717 1.088718 13 H 2.173047 3.395129 3.915752 3.444358 2.142656 14 H 4.929908 4.223199 2.803589 2.174301 3.422724 15 S 4.988466 4.324037 3.194055 2.852849 3.840881 16 O 6.342733 5.675518 4.431150 3.926385 4.906143 17 H 4.069616 2.720737 2.174296 3.430918 4.614061 18 H 4.867829 4.626600 3.443860 2.161833 2.702306 19 O 4.506373 3.529266 2.520847 2.913678 4.092845 6 7 8 9 10 6 C 0.000000 7 H 4.927392 0.000000 8 H 2.174255 5.567124 0.000000 9 H 3.424002 3.710565 2.493899 0.000000 10 C 4.228687 1.087657 4.623647 2.702559 0.000000 11 C 3.722336 2.676716 5.326418 4.631848 2.828429 12 H 2.141406 4.921038 4.306623 4.992688 4.619329 13 H 1.090368 6.009383 2.468959 4.304366 5.317706 14 H 4.597041 2.133683 6.009947 4.937061 2.695385 15 S 4.777825 3.011562 5.968966 4.935246 2.974518 16 O 6.002010 3.722854 7.352301 6.281690 4.035412 17 H 4.857141 1.824080 4.787810 2.490718 1.086939 18 H 4.058068 3.710858 5.930252 5.572487 3.910888 19 O 4.738033 2.181765 5.409118 3.864324 1.863418 11 12 13 14 15 11 C 0.000000 12 H 2.691759 0.000000 13 H 4.615644 2.490301 0.000000 14 H 1.086852 3.677514 5.541396 0.000000 15 S 2.223431 4.172473 5.669330 2.532365 0.000000 16 O 2.859651 5.007820 6.847026 2.846372 1.435434 17 H 3.898134 5.555049 5.922361 3.737420 3.688313 18 H 1.084028 2.458257 4.770736 1.782817 2.726283 19 O 2.801714 4.753934 5.744603 2.882376 1.506963 16 17 18 19 16 O 0.000000 17 H 4.748998 0.000000 18 H 3.011224 4.975968 0.000000 19 O 2.646948 2.293164 3.680355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0729904 0.7021670 0.5976980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7859918641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000056 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120159030562E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.31D-06 Max=7.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270478 -0.002358363 0.000737302 2 6 -0.003290500 -0.000305800 0.002437060 3 6 0.001578379 -0.004977240 -0.004376778 4 6 0.003210309 0.001653980 -0.004484546 5 6 -0.001828294 0.001481098 0.002330920 6 6 0.001483480 0.002269697 0.000006093 7 1 0.000990444 0.000324700 0.000979359 8 1 -0.000068627 0.000119242 0.000061571 9 1 -0.000195947 -0.000071516 0.000079264 10 6 -0.024036075 -0.006764078 -0.019446825 11 6 -0.014184720 0.005777769 -0.014605089 12 1 -0.000051987 0.000097497 0.000047333 13 1 -0.000094625 -0.000016689 -0.000003331 14 1 0.000867070 -0.000681964 0.000867901 15 16 0.014523989 -0.011163676 0.015409495 16 8 -0.000087763 0.001984465 0.001934542 17 1 -0.001308644 -0.000512746 -0.001524616 18 1 -0.000398376 0.000268643 -0.000758901 19 8 0.022621408 0.012874980 0.020309246 ------------------------------------------------------------------- Cartesian Forces: Max 0.024036075 RMS 0.007551447 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 = 0.000001682 at pt 25 Maximum DWI gradient std dev = 0.005519215 at pt 12 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.34601 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.057911 0.264473 -0.570684 2 6 0 2.161949 1.196214 -0.116613 3 6 0 0.935027 0.793233 0.512128 4 6 0 0.642630 -0.595862 0.644756 5 6 0 1.605761 -1.547460 0.152732 6 6 0 2.771040 -1.129060 -0.431434 7 1 0 -0.787057 1.598637 1.612382 8 1 0 3.991657 0.560950 -1.042790 9 1 0 2.362592 2.262171 -0.224671 10 6 0 -0.103190 1.734324 0.776288 11 6 0 -0.650247 -1.016396 1.047963 12 1 0 1.381850 -2.607402 0.260009 13 1 0 3.501405 -1.848265 -0.803139 14 1 0 -1.165466 -0.496492 1.852168 15 16 0 -1.906484 -0.183725 -0.554839 16 8 0 -3.205354 -0.639981 -0.143007 17 1 0 0.020789 2.771018 0.470576 18 1 0 -0.872017 -2.077310 1.088379 19 8 0 -1.333343 1.222408 -0.462206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370062 0.000000 3 C 2.441047 1.436332 0.000000 4 C 2.837438 2.469727 1.425717 0.000000 5 C 2.432113 2.812409 2.461279 1.440572 0.000000 6 C 1.429552 2.424254 2.820721 2.443894 1.369009 7 H 4.618393 3.442093 2.196544 2.792155 4.213559 8 H 1.087503 2.146903 3.437254 3.924539 3.401054 9 H 2.143360 1.090045 2.176832 3.447104 3.902373 10 C 3.737293 2.493530 1.425948 2.450166 3.752258 11 C 4.243947 3.763021 2.464745 1.418082 2.484560 12 H 3.427375 3.901012 3.439117 2.177331 1.088632 13 H 2.171263 3.396220 3.910721 3.440568 2.144211 14 H 4.928103 4.220551 2.805560 2.176449 3.416477 15 S 4.984612 4.318382 3.188581 2.847256 3.833575 16 O 6.342668 5.672765 4.430131 3.928040 4.904876 17 H 4.073218 2.722015 2.179264 3.428251 4.611119 18 H 4.866289 4.623085 3.440565 2.164635 2.701029 19 O 4.495834 3.512433 2.505797 2.904469 4.085175 6 7 8 9 10 6 C 0.000000 7 H 4.927228 0.000000 8 H 2.172509 5.564426 0.000000 9 H 3.421992 3.706121 2.493456 0.000000 10 C 4.233056 1.088640 4.631805 2.713047 0.000000 11 C 3.729144 2.678746 5.329779 4.630961 2.817719 12 H 2.143231 4.921771 4.306603 4.990943 4.617626 13 H 1.090345 6.008892 2.470242 4.304324 5.321902 14 H 4.594678 2.142489 6.007902 4.936667 2.694901 15 S 4.773691 3.021055 5.964956 4.931169 2.950031 16 O 6.003306 3.733760 7.351790 6.279425 4.013210 17 H 4.856760 1.825052 4.789830 2.495263 1.087918 18 H 4.059664 3.714079 5.929386 5.569371 3.900903 19 O 4.730361 2.178048 5.397242 3.846747 1.819121 11 12 13 14 15 11 C 0.000000 12 H 2.698442 0.000000 13 H 4.621126 2.489797 0.000000 14 H 1.087426 3.671474 5.536933 0.000000 15 S 2.200102 4.165492 5.663710 2.537837 0.000000 16 O 2.844059 5.007555 6.846630 2.857002 1.436955 17 H 3.889495 5.551957 5.922399 3.740672 3.673740 18 H 1.084598 2.459087 4.770443 1.780020 2.712186 19 O 2.785583 4.749875 5.737600 2.887756 1.521276 16 17 18 19 16 O 0.000000 17 H 4.734913 0.000000 18 H 3.004445 4.968407 0.000000 19 O 2.659851 2.258750 3.674952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0833269 0.7040572 0.5985411 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0237019808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165892763565E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383442 -0.003020287 0.000948110 2 6 -0.003966152 -0.000281956 0.003185978 3 6 0.001884257 -0.005606909 -0.005634065 4 6 0.003786660 0.001472353 -0.005699273 5 6 -0.002264698 0.001760582 0.002960083 6 6 0.001954640 0.002806253 -0.000001178 7 1 0.001255973 0.000468024 0.001143187 8 1 -0.000095006 0.000151619 0.000056281 9 1 -0.000233551 -0.000083777 0.000091440 10 6 -0.030116302 -0.008637315 -0.024473491 11 6 -0.017410112 0.007160881 -0.017827017 12 1 -0.000054492 0.000109879 0.000044838 13 1 -0.000123890 -0.000029064 -0.000015738 14 1 0.001083254 -0.000851968 0.001050306 15 16 0.017850499 -0.014727507 0.018931315 16 8 -0.000260910 0.002378477 0.002475409 17 1 -0.001518272 -0.000601079 -0.001741496 18 1 -0.000503298 0.000327750 -0.000947522 19 8 0.028347958 0.017204043 0.025452833 ------------------------------------------------------------------- Cartesian Forces: Max 0.030116302 RMS 0.009458770 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 = 0.000004941 at pt 27 Maximum DWI gradient std dev = 0.004461519 at pt 25 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.61526 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058163 0.262552 -0.570068 2 6 0 2.159475 1.196070 -0.114564 3 6 0 0.936181 0.789802 0.508503 4 6 0 0.644963 -0.595048 0.641107 5 6 0 1.604338 -1.546386 0.154609 6 6 0 2.772295 -1.127296 -0.431425 7 1 0 -0.778364 1.602185 1.621547 8 1 0 3.990900 0.562094 -1.042406 9 1 0 2.360912 2.261599 -0.224011 10 6 0 -0.122160 1.728856 0.760724 11 6 0 -0.661138 -1.011941 1.036786 12 1 0 1.381507 -2.606643 0.260306 13 1 0 3.500493 -1.848533 -0.803292 14 1 0 -1.157674 -0.502598 1.860306 15 16 0 -1.902260 -0.187286 -0.550370 16 8 0 -3.205495 -0.638853 -0.141821 17 1 0 0.009747 2.766643 0.457947 18 1 0 -0.875872 -2.074869 1.081199 19 8 0 -1.319932 1.230760 -0.450136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373528 0.000000 3 C 2.438056 1.431683 0.000000 4 C 2.833012 2.464323 1.421338 0.000000 5 C 2.431259 2.810996 2.455494 1.436009 0.000000 6 C 1.425700 2.423629 2.816034 2.441138 1.372296 7 H 4.617005 3.436555 2.199658 2.795524 4.212205 8 H 1.087578 2.148705 3.433436 3.920266 3.402089 9 H 2.145251 1.089911 2.175459 3.442868 3.900834 10 C 3.746399 2.501170 1.437192 2.450166 3.751716 11 C 4.247295 3.762550 2.465114 1.426977 2.489226 12 H 3.425343 3.899537 3.434495 2.175781 1.088563 13 H 2.169499 3.397393 3.906061 3.436795 2.145757 14 H 4.925998 4.217709 2.807472 2.178186 3.409927 15 S 4.980817 4.312922 3.183184 2.841520 3.826274 16 O 6.342660 5.670150 4.429160 3.929494 4.903670 17 H 4.076779 2.723197 2.183743 3.426078 4.608357 18 H 4.864859 4.619765 3.437711 2.167139 2.699871 19 O 4.485479 3.495724 2.490678 2.895720 4.077941 6 7 8 9 10 6 C 0.000000 7 H 4.926656 0.000000 8 H 2.170791 5.560964 0.000000 9 H 3.420068 3.700806 2.492980 0.000000 10 C 4.237534 1.089801 4.640030 2.723815 0.000000 11 C 3.735962 2.681295 5.333112 4.630169 2.806898 12 H 2.145052 4.922627 4.306609 4.989346 4.616057 13 H 1.090293 6.007987 2.471597 4.304346 5.326112 14 H 4.592051 2.151974 6.005591 4.936154 2.694579 15 S 4.769615 3.030276 5.960957 4.927290 2.925632 16 O 6.004700 3.744687 7.351288 6.277282 3.990938 17 H 4.856482 1.825116 4.791730 2.499623 1.089071 18 H 4.061410 3.717823 5.928638 5.566444 3.890900 19 O 4.723039 2.173274 5.385428 3.829148 1.774524 11 12 13 14 15 11 C 0.000000 12 H 2.705253 0.000000 13 H 4.626547 2.489191 0.000000 14 H 1.088193 3.665303 5.532162 0.000000 15 S 2.177040 4.158559 5.658043 2.542674 0.000000 16 O 2.828792 5.007444 6.846250 2.867168 1.438487 17 H 3.881088 5.549143 5.922489 3.743985 3.660351 18 H 1.085310 2.460165 4.770231 1.777204 2.697862 19 O 2.770317 4.746384 5.730903 2.892923 1.536232 16 17 18 19 16 O 0.000000 17 H 4.721748 0.000000 18 H 2.997510 4.961149 0.000000 19 O 2.673174 2.225218 3.670062 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0933164 0.7059206 0.5993350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2594639530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000022 -0.000039 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220690658730E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.71D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-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 0.000461621 -0.003448466 0.001183071 2 6 -0.004397811 -0.000210624 0.003780571 3 6 0.001769320 -0.005621575 -0.006751773 4 6 0.003811867 0.000962106 -0.006718238 5 6 -0.002538182 0.001880901 0.003431852 6 6 0.002318613 0.003131784 0.000056832 7 1 0.001450628 0.000593489 0.001151774 8 1 -0.000119254 0.000180118 0.000052219 9 1 -0.000258761 -0.000087461 0.000102956 10 6 -0.034676907 -0.010297045 -0.028507410 11 6 -0.019680725 0.008213454 -0.020334872 12 1 -0.000045409 0.000109948 0.000042947 13 1 -0.000145514 -0.000041421 -0.000023512 14 1 0.001218357 -0.000973411 0.001101759 15 16 0.020772291 -0.017779371 0.021943178 16 8 -0.000334220 0.002833727 0.002933021 17 1 -0.001646549 -0.000658571 -0.001858992 18 1 -0.000621212 0.000377597 -0.001142820 19 8 0.032661845 0.020834822 0.029557437 ------------------------------------------------------------------- Cartesian Forces: Max 0.034676907 RMS 0.010963203 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 = 0.000006886 at pt 28 Maximum DWI gradient std dev = 0.003721774 at pt 25 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 1.88452 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058416 0.260682 -0.569389 2 6 0 2.157102 1.195987 -0.112473 3 6 0 0.937035 0.786880 0.504726 4 6 0 0.646912 -0.594656 0.637371 5 6 0 1.602966 -1.545404 0.156486 6 6 0 2.773572 -1.125610 -0.431368 7 1 0 -0.769561 1.606067 1.629251 8 1 0 3.990096 0.563279 -1.042078 9 1 0 2.359290 2.261088 -0.223342 10 6 0 -0.141035 1.723180 0.745025 11 6 0 -0.671793 -1.007502 1.025678 12 1 0 1.381290 -2.606005 0.260573 13 1 0 3.499570 -1.848837 -0.803452 14 1 0 -1.150129 -0.508663 1.867449 15 16 0 -1.897953 -0.191002 -0.545836 16 8 0 -3.205622 -0.637649 -0.140601 17 1 0 -0.000666 2.762448 0.446232 18 1 0 -0.880085 -2.072418 1.073554 19 8 0 -1.306586 1.239455 -0.437987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376930 0.000000 3 C 2.435337 1.427188 0.000000 4 C 2.828997 2.459541 1.417888 0.000000 5 C 2.430468 2.809739 2.450365 1.431507 0.000000 6 C 1.421968 2.423127 2.811896 2.438606 1.375542 7 H 4.614920 3.430323 2.201838 2.798821 4.210664 8 H 1.087670 2.150431 3.429837 3.916406 3.403158 9 H 2.147126 1.089776 2.173978 3.439235 3.899446 10 C 3.755406 2.508918 1.447976 2.450472 3.751208 11 C 4.250528 3.762100 2.465669 1.435342 2.493865 12 H 3.423373 3.898229 3.430545 2.174123 1.088507 13 H 2.167827 3.398622 3.901912 3.433161 2.147244 14 H 4.923609 4.214700 2.809217 2.179414 3.403199 15 S 4.976963 4.307553 3.177591 2.835357 3.818913 16 O 6.342636 5.667611 4.428017 3.930534 4.902530 17 H 4.080233 2.724318 2.187595 3.424330 4.605776 18 H 4.863580 4.616670 3.435270 2.169276 2.698945 19 O 4.475322 3.479222 2.475352 2.887302 4.071159 6 7 8 9 10 6 C 0.000000 7 H 4.925647 0.000000 8 H 2.169157 5.556774 0.000000 9 H 3.418279 3.694707 2.492472 0.000000 10 C 4.241985 1.091154 4.648156 2.734722 0.000000 11 C 3.742656 2.684138 5.336307 4.629383 2.795906 12 H 2.146812 4.923513 4.306638 4.987910 4.614543 13 H 1.090219 6.006653 2.473027 4.304446 5.330205 14 H 4.589185 2.161863 6.003026 4.935479 2.694296 15 S 4.765473 3.038705 5.956871 4.923501 2.901237 16 O 6.006114 3.755134 7.350731 6.275170 3.968569 17 H 4.856292 1.824267 4.793494 2.503813 1.090439 18 H 4.063305 3.721863 5.928023 5.563701 3.880811 19 O 4.716065 2.167089 5.373731 3.811621 1.729745 11 12 13 14 15 11 C 0.000000 12 H 2.712148 0.000000 13 H 4.631828 2.488486 0.000000 14 H 1.089140 3.659095 5.527158 0.000000 15 S 2.154018 4.151622 5.652259 2.546388 0.000000 16 O 2.813767 5.007506 6.845870 2.876448 1.440037 17 H 3.872814 5.546580 5.922610 3.747171 3.647843 18 H 1.086151 2.461599 4.770170 1.774408 2.682947 19 O 2.755738 4.743441 5.724531 2.897487 1.551630 16 17 18 19 16 O 0.000000 17 H 4.709222 0.000000 18 H 2.990126 4.954073 0.000000 19 O 2.686688 2.192436 3.665401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1031132 0.7077915 0.6001002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4991421156 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281861460869E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.20D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.10D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.91D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490297 -0.003583319 0.001438971 2 6 -0.004563464 -0.000113219 0.004159605 3 6 0.001206112 -0.005129679 -0.007652930 4 6 0.003276202 0.000273972 -0.007492832 5 6 -0.002617975 0.001829854 0.003697829 6 6 0.002528418 0.003213769 0.000194455 7 1 0.001544963 0.000679786 0.001015066 8 1 -0.000138246 0.000202443 0.000053736 9 1 -0.000270292 -0.000083055 0.000116571 10 6 -0.037210111 -0.011539430 -0.031117989 11 6 -0.020870625 0.008865588 -0.022041502 12 1 -0.000025406 0.000098393 0.000045474 13 1 -0.000156241 -0.000051584 -0.000023369 14 1 0.001255458 -0.001035279 0.001023102 15 16 0.023191046 -0.020058028 0.024334395 16 8 -0.000263203 0.003362036 0.003278368 17 1 -0.001683197 -0.000679937 -0.001877479 18 1 -0.000744105 0.000414513 -0.001330715 19 8 0.035050367 0.023333175 0.032179245 ------------------------------------------------------------------- Cartesian Forces: Max 0.037210111 RMS 0.011930568 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 = 0.000007635 at pt 19 Maximum DWI gradient std dev = 0.003120579 at pt 71 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.15378 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058657 0.258912 -0.568612 2 6 0 2.154827 1.195959 -0.110354 3 6 0 0.937467 0.784451 0.500752 4 6 0 0.648371 -0.594648 0.633498 5 6 0 1.601669 -1.544535 0.158349 6 6 0 2.774849 -1.124026 -0.431226 7 1 0 -0.760868 1.610150 1.635354 8 1 0 3.989247 0.564517 -1.041737 9 1 0 2.357714 2.260645 -0.222613 10 6 0 -0.159685 1.717305 0.729220 11 6 0 -0.682245 -1.003059 1.014476 12 1 0 1.381224 -2.605496 0.260863 13 1 0 3.498661 -1.849171 -0.803572 14 1 0 -1.143004 -0.514637 1.873413 15 16 0 -1.893461 -0.194878 -0.541144 16 8 0 -3.205686 -0.636295 -0.139335 17 1 0 -0.010500 2.758424 0.435283 18 1 0 -0.884802 -2.069921 1.065234 19 8 0 -1.293412 1.248405 -0.425782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380206 0.000000 3 C 2.432936 1.422938 0.000000 4 C 2.825440 2.455402 1.415314 0.000000 5 C 2.429754 2.808646 2.445931 1.427175 0.000000 6 C 1.418429 2.422750 2.808352 2.436347 1.378687 7 H 4.612167 3.423497 2.203054 2.801929 4.208939 8 H 1.087769 2.152044 3.426515 3.912995 3.404238 9 H 2.148947 1.089643 2.172442 3.436201 3.898221 10 C 3.764173 2.516674 1.458135 2.450968 3.750714 11 C 4.253597 3.761636 2.466288 1.443081 2.498482 12 H 3.421497 3.897092 3.427274 2.172427 1.088459 13 H 2.166292 3.399891 3.898325 3.429745 2.148645 14 H 4.920957 4.211551 2.810727 2.180095 3.396376 15 S 4.972942 4.302167 3.171559 2.828518 3.811403 16 O 6.342529 5.665077 4.426506 3.931000 4.901447 17 H 4.083515 2.725373 2.190776 3.422937 4.603394 18 H 4.862487 4.613819 3.433183 2.171047 2.698335 19 O 4.465423 3.463033 2.459785 2.879139 4.064876 6 7 8 9 10 6 C 0.000000 7 H 4.924202 0.000000 8 H 2.167640 5.551916 0.000000 9 H 3.416653 3.687918 2.491930 0.000000 10 C 4.246326 1.092696 4.656055 2.745633 0.000000 11 C 3.749158 2.687105 5.339303 4.628553 2.784748 12 H 2.148472 4.924374 4.306685 4.986643 4.613065 13 H 1.090129 6.004902 2.474527 4.304632 5.334106 14 H 4.586097 2.171961 6.000223 4.934626 2.694004 15 S 4.761146 3.045987 5.952607 4.919710 2.876847 16 O 6.007486 3.764727 7.350058 6.273007 3.946130 17 H 4.856174 1.822569 4.795081 2.507798 1.092055 18 H 4.065360 3.726032 5.927558 5.561138 3.870630 19 O 4.709481 2.159339 5.362238 3.794289 1.685003 11 12 13 14 15 11 C 0.000000 12 H 2.719125 0.000000 13 H 4.636937 2.487687 0.000000 14 H 1.090242 3.652908 5.521982 0.000000 15 S 2.130764 4.144617 5.646284 2.548630 0.000000 16 O 2.798848 5.007760 6.845477 2.884547 1.441609 17 H 3.864643 5.544273 5.922745 3.750161 3.636062 18 H 1.087106 2.463479 4.770316 1.771646 2.667139 19 O 2.741707 4.741066 5.718537 2.901247 1.567301 16 17 18 19 16 O 0.000000 17 H 4.697182 0.000000 18 H 2.982075 4.947136 0.000000 19 O 2.700173 2.160430 3.660789 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1128425 0.7096980 0.6008527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7469384095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346260462697E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000468467 -0.003442002 0.001709027 2 6 -0.004501667 -0.000010342 0.004316071 3 6 0.000303076 -0.004350236 -0.008316920 4 6 0.002312329 -0.000422302 -0.008043944 5 6 -0.002526801 0.001630495 0.003758542 6 6 0.002578891 0.003079262 0.000408532 7 1 0.001535209 0.000718306 0.000779533 8 1 -0.000150046 0.000217317 0.000063523 9 1 -0.000269023 -0.000072635 0.000134463 10 6 -0.037538793 -0.012161274 -0.032047875 11 6 -0.021074567 0.009106771 -0.022977592 12 1 0.000002664 0.000077921 0.000054954 13 1 -0.000154927 -0.000057746 -0.000013544 14 1 0.001201029 -0.001041904 0.000844464 15 16 0.025058248 -0.021513340 0.026061010 16 8 -0.000040159 0.003955814 0.003512249 17 1 -0.001625783 -0.000660836 -0.001805367 18 1 -0.000859475 0.000435117 -0.001494525 19 8 0.035281329 0.024511615 0.033057399 ------------------------------------------------------------------- Cartesian Forces: Max 0.037538793 RMS 0.012314338 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 = 0.000007775 at pt 29 Maximum DWI gradient std dev = 0.002780869 at pt 71 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.42304 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058875 0.257273 -0.567699 2 6 0 2.152631 1.195980 -0.108212 3 6 0 0.937392 0.782454 0.496509 4 6 0 0.649271 -0.594974 0.629402 5 6 0 1.600452 -1.543793 0.160194 6 6 0 2.776114 -1.122555 -0.430960 7 1 0 -0.752445 1.614340 1.639836 8 1 0 3.988358 0.565821 -1.041313 9 1 0 2.356175 2.260272 -0.221760 10 6 0 -0.177955 1.711300 0.713395 11 6 0 -0.692582 -0.998592 1.002988 12 1 0 1.381337 -2.605127 0.261233 13 1 0 3.497793 -1.849522 -0.803602 14 1 0 -1.136415 -0.520526 1.878088 15 16 0 -1.888674 -0.198953 -0.536195 16 8 0 -3.205641 -0.634711 -0.138000 17 1 0 -0.019729 2.754612 0.425014 18 1 0 -0.890147 -2.067357 1.056045 19 8 0 -1.280560 1.257542 -0.413591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383321 0.000000 3 C 2.430852 1.418977 0.000000 4 C 2.822334 2.451873 1.413500 0.000000 5 C 2.429128 2.807721 2.442167 1.423081 0.000000 6 C 1.415124 2.422499 2.805380 2.434373 1.381696 7 H 4.608796 3.416162 2.203357 2.804791 4.207050 8 H 1.087865 2.153525 3.423480 3.910018 3.405317 9 H 2.150690 1.089515 2.170899 3.433720 3.897168 10 C 3.772594 2.524326 1.467581 2.451583 3.750252 11 C 4.256487 3.761136 2.466873 1.450187 2.503108 12 H 3.419736 3.896125 3.424638 2.170756 1.088416 13 H 2.164921 3.401192 3.895284 3.426583 2.149948 14 H 4.918059 4.208278 2.811973 2.180237 3.389495 15 S 4.968640 4.296644 3.164852 2.820748 3.803624 16 O 6.342274 5.662455 4.424442 3.930755 4.900397 17 H 4.086562 2.726319 2.193309 3.421851 4.601240 18 H 4.861608 4.611221 3.431385 2.172497 2.698102 19 O 4.455893 3.447296 2.444034 2.871219 4.059180 6 7 8 9 10 6 C 0.000000 7 H 4.922349 0.000000 8 H 2.166259 5.546455 0.000000 9 H 3.415206 3.680528 2.491355 0.000000 10 C 4.250506 1.094410 4.663613 2.756393 0.000000 11 C 3.755453 2.690088 5.342074 4.627648 2.773485 12 H 2.150012 4.925187 4.306750 4.985549 4.611657 13 H 1.090029 6.002770 2.476094 4.304909 5.337776 14 H 4.582797 2.182166 5.997195 4.933598 2.693734 15 S 4.756508 3.051910 5.948069 4.915832 2.852560 16 O 6.008762 3.773208 7.349209 6.270706 3.923713 17 H 4.856116 1.820133 4.796424 2.511496 1.093938 18 H 4.067593 3.730236 5.927255 5.558757 3.860424 19 O 4.703378 2.150063 5.351076 3.777316 1.640650 11 12 13 14 15 11 C 0.000000 12 H 2.726223 0.000000 13 H 4.641884 2.486805 0.000000 14 H 1.091483 3.646759 5.516663 0.000000 15 S 2.106928 4.137456 5.640028 2.549131 0.000000 16 O 2.783834 5.008223 6.845059 2.891253 1.443207 17 H 3.856596 5.542257 5.922881 3.752991 3.624972 18 H 1.088166 2.465880 4.770719 1.768922 2.650136 19 O 2.728105 4.739334 5.713022 2.904152 1.583101 16 17 18 19 16 O 0.000000 17 H 4.685566 0.000000 18 H 2.973169 4.940366 0.000000 19 O 2.713394 2.129360 3.656119 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1226066 0.7116666 0.6016058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0057250265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000028 -0.000023 -0.000089 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410652695601E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.36D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.62D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402287 -0.003079529 0.001984834 2 6 -0.004270286 0.000081194 0.004269599 3 6 -0.000774241 -0.003494955 -0.008748950 4 6 0.001093721 -0.001002357 -0.008419979 5 6 -0.002311531 0.001321875 0.003638067 6 6 0.002486838 0.002780974 0.000687971 7 1 0.001434994 0.000710035 0.000503863 8 1 -0.000153594 0.000224120 0.000083011 9 1 -0.000256674 -0.000058573 0.000158069 10 6 -0.035659855 -0.011981527 -0.031143615 11 6 -0.020462519 0.008952828 -0.023206896 12 1 0.000035001 0.000051840 0.000072702 13 1 -0.000141629 -0.000058667 0.000006983 14 1 0.001073559 -0.001005380 0.000604443 15 16 0.026335958 -0.022210777 0.027085774 16 8 0.000317977 0.004597061 0.003653465 17 1 -0.001477696 -0.000598824 -0.001653632 18 1 -0.000953858 0.000436155 -0.001619088 19 8 0.033281550 0.024334507 0.032043380 ------------------------------------------------------------------- Cartesian Forces: Max 0.035659855 RMS 0.012114980 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= -0.0011080438 Current lowest Hessian eigenvalue = 0.0002117838 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007736 at pt 29 Maximum DWI gradient std dev = 0.002570208 at pt 71 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.69229 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059059 0.255786 -0.566595 2 6 0 2.150481 1.196042 -0.106035 3 6 0 0.936733 0.780801 0.491884 4 6 0 0.649539 -0.595583 0.624938 5 6 0 1.599309 -1.543194 0.162028 6 6 0 2.777363 -1.121198 -0.430520 7 1 0 -0.744382 1.618579 1.642777 8 1 0 3.987432 0.567209 -1.040715 9 1 0 2.354662 2.259971 -0.220696 10 6 0 -0.195631 1.705308 0.697718 11 6 0 -0.702945 -0.994073 0.990965 12 1 0 1.381657 -2.604909 0.261760 13 1 0 3.496998 -1.849877 -0.803467 14 1 0 -1.130442 -0.526401 1.881394 15 16 0 -1.883453 -0.203306 -0.530865 16 8 0 -3.205433 -0.632788 -0.136555 17 1 0 -0.028253 2.751099 0.415392 18 1 0 -0.896256 -2.064719 1.045759 19 8 0 -1.268260 1.266821 -0.401545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386259 0.000000 3 C 2.429051 1.415315 0.000000 4 C 2.819639 2.448891 1.412309 0.000000 5 C 2.428599 2.806967 2.439009 1.419265 0.000000 6 C 1.412074 2.422369 2.802918 2.432672 1.384559 7 H 4.604856 3.408388 2.202856 2.807406 4.205035 8 H 1.087957 2.154866 3.420708 3.907430 3.406394 9 H 2.152344 1.089395 2.169386 3.431724 3.896294 10 C 3.780557 2.531720 1.476255 2.452287 3.749872 11 C 4.259204 3.760592 2.467347 1.456703 2.507797 12 H 3.418102 3.895330 3.422565 2.169167 1.088374 13 H 2.163727 3.402520 3.892731 3.423684 2.151153 14 H 4.914914 4.204894 2.812957 2.179863 3.382548 15 S 4.963916 4.290836 3.157203 2.811727 3.795396 16 O 6.341794 5.659625 4.421618 3.929639 4.899340 17 H 4.089301 2.727080 2.195250 3.421052 4.599360 18 H 4.860961 4.608882 3.429812 2.173691 2.698298 19 O 4.446923 3.432218 2.428256 2.863594 4.054227 6 7 8 9 10 6 C 0.000000 7 H 4.920125 0.000000 8 H 2.165023 5.540448 0.000000 9 H 3.413943 3.672599 2.490745 0.000000 10 C 4.254497 1.096260 4.670699 2.766790 0.000000 11 C 3.761559 2.693052 5.344619 4.626649 2.762249 12 H 2.151428 4.925963 4.306836 4.984633 4.610409 13 H 1.089925 6.000300 2.477724 4.305277 5.341199 14 H 4.579265 2.192469 5.993941 4.932403 2.693601 15 S 4.751399 3.056382 5.943141 4.911777 2.828598 16 O 6.009892 3.780403 7.348115 6.268156 3.901488 17 H 4.856102 1.817118 4.797431 2.514775 1.096085 18 H 4.070025 3.734459 5.927126 5.556557 3.850339 19 O 4.697929 2.139494 5.340439 3.760932 1.597242 11 12 13 14 15 11 C 0.000000 12 H 2.733514 0.000000 13 H 4.646709 2.485850 0.000000 14 H 1.092856 3.640612 5.511195 0.000000 15 S 2.082036 4.130000 5.633361 2.547628 0.000000 16 O 2.768442 5.008923 6.844607 2.896381 1.444841 17 H 3.848741 5.540603 5.923005 3.755794 3.614648 18 H 1.089337 2.468876 4.771423 1.766225 2.631570 19 O 2.714831 4.738389 5.708154 2.906278 1.598894 16 17 18 19 16 O 0.000000 17 H 4.674378 0.000000 18 H 2.963206 4.933852 0.000000 19 O 2.726055 2.099544 3.651334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1324928 0.7137270 0.6023714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2772830489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000035 -0.000018 -0.000118 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471892551278E-01 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301051 -0.002559876 0.002256530 2 6 -0.003919278 0.000148112 0.004044369 3 6 -0.001857531 -0.002714063 -0.008953906 4 6 -0.000222889 -0.001401555 -0.008667602 5 6 -0.002022930 0.000945249 0.003364012 6 6 0.002275726 0.002373669 0.001020372 7 1 0.001266681 0.000661515 0.000243502 8 1 -0.000148034 0.000222406 0.000112987 9 1 -0.000234894 -0.000042903 0.000188199 10 6 -0.031659265 -0.010866097 -0.028330364 11 6 -0.019185333 0.008420360 -0.022771189 12 1 0.000067630 0.000023321 0.000099058 13 1 -0.000116813 -0.000053585 0.000039332 14 1 0.000894919 -0.000939840 0.000339085 15 16 0.026969005 -0.022248604 0.027338304 16 8 0.000780478 0.005263375 0.003729146 17 1 -0.001247027 -0.000493941 -0.001433736 18 1 -0.001013961 0.000414396 -0.001691421 19 8 0.029072464 0.022848060 0.029073322 ------------------------------------------------------------------- Cartesian Forces: Max 0.031659265 RMS 0.011360685 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 = 0.000007639 at pt 29 Maximum DWI gradient std dev = 0.002595254 at pt 36 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 2.96150 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059197 0.254470 -0.565216 2 6 0 2.148329 1.196140 -0.103799 3 6 0 0.935400 0.779389 0.486706 4 6 0 0.649070 -0.596440 0.619873 5 6 0 1.598220 -1.542759 0.163863 6 6 0 2.778595 -1.119950 -0.429826 7 1 0 -0.736708 1.622851 1.644352 8 1 0 3.986479 0.568707 -1.039806 9 1 0 2.353159 2.259745 -0.219283 10 6 0 -0.212363 1.699582 0.682491 11 6 0 -0.713533 -0.989474 0.978067 12 1 0 1.382226 -2.604865 0.262556 13 1 0 3.496324 -1.850212 -0.803047 14 1 0 -1.125157 -0.532408 1.883227 15 16 0 -1.877598 -0.208080 -0.524989 16 8 0 -3.204984 -0.630363 -0.134927 17 1 0 -0.035875 2.748037 0.406446 18 1 0 -0.903291 -2.062020 1.034056 19 8 0 -1.256891 1.276208 -0.389878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389003 0.000000 3 C 2.427466 1.411940 0.000000 4 C 2.817303 2.446390 1.411604 0.000000 5 C 2.428177 2.806392 2.436377 1.415751 0.000000 6 C 1.409289 2.422355 2.800873 2.431216 1.387271 7 H 4.600386 3.400229 2.201708 2.809838 4.202954 8 H 1.088041 2.156056 3.418144 3.905177 3.407476 9 H 2.153900 1.089287 2.167928 3.430145 3.895609 10 C 3.787905 2.538616 1.484064 2.453101 3.749661 11 C 4.261761 3.760000 2.467649 1.462690 2.512618 12 H 3.416611 3.894710 3.420975 2.167709 1.088330 13 H 2.162713 3.403865 3.890578 3.421038 2.152265 14 H 4.911503 4.201412 2.813713 2.179000 3.375470 15 S 4.958580 4.284545 3.148267 2.800997 3.786449 16 O 6.340981 5.656417 4.417761 3.927417 4.898215 17 H 4.091635 2.727541 2.196677 3.420559 4.597830 18 H 4.860566 4.606811 3.428409 2.174694 2.698967 19 O 4.438841 3.418154 2.412751 2.856413 4.050292 6 7 8 9 10 6 C 0.000000 7 H 4.917574 0.000000 8 H 2.163937 5.533934 0.000000 9 H 3.412867 3.664157 2.490100 0.000000 10 C 4.258267 1.098181 4.677121 2.776487 0.000000 11 C 3.767512 2.696055 5.346948 4.625545 2.751283 12 H 2.152722 4.926746 4.306953 4.983904 4.609481 13 H 1.089821 5.997540 2.479411 4.305734 5.344363 14 H 4.575446 2.202974 5.990442 4.931059 2.693834 15 S 4.745598 3.059409 5.937663 4.907436 2.805386 16 O 6.010814 3.786185 7.346681 6.265206 3.879768 17 H 4.856122 1.813732 4.797964 2.517429 1.098457 18 H 4.072681 3.738782 5.927182 5.554546 3.840655 19 O 4.693434 2.128108 5.330656 3.745519 1.555719 11 12 13 14 15 11 C 0.000000 12 H 2.741103 0.000000 13 H 4.651465 2.484838 0.000000 14 H 1.094375 3.634366 5.505521 0.000000 15 S 2.055433 4.122046 5.626096 2.543788 0.000000 16 O 2.752281 5.009905 6.844118 2.899693 1.446522 17 H 3.841218 5.539429 5.923107 3.758821 3.605294 18 H 1.090642 2.472545 4.772465 1.763527 2.610937 19 O 2.701819 4.738495 5.704232 2.907826 1.614510 16 17 18 19 16 O 0.000000 17 H 4.663682 0.000000 18 H 2.951941 4.927774 0.000000 19 O 2.737715 2.071544 3.646422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1425686 0.7159169 0.6031613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5620297489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000011 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.527086402217E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177170 -0.001945539 0.002511049 2 6 -0.003480615 0.000180415 0.003658312 3 6 -0.002798154 -0.002088869 -0.008920652 4 6 -0.001507646 -0.001601711 -0.008816546 5 6 -0.001707817 0.000538821 0.002956752 6 6 0.001968721 0.001905368 0.001394219 7 1 0.001055792 0.000582317 0.000043082 8 1 -0.000132118 0.000211440 0.000154018 9 1 -0.000204718 -0.000027231 0.000224865 10 6 -0.025748030 -0.008770965 -0.023672585 11 6 -0.017334273 0.007509126 -0.021657080 12 1 0.000096546 -0.000004791 0.000133355 13 1 -0.000080795 -0.000042267 0.000085341 14 1 0.000687152 -0.000858968 0.000079300 15 16 0.026861787 -0.021702951 0.026686135 16 8 0.001307521 0.005928528 0.003769724 17 1 -0.000948153 -0.000351492 -0.001158369 18 1 -0.001025882 0.000365896 -0.001698896 19 8 0.022813513 0.020172873 0.024227978 ------------------------------------------------------------------- Cartesian Forces: Max 0.026861787 RMS 0.010119537 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 = 0.000007341 at pt 29 Maximum DWI gradient std dev = 0.002956714 at pt 36 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 3.23064 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059272 0.253354 -0.563428 2 6 0 2.146123 1.196264 -0.101483 3 6 0 0.933263 0.778103 0.480717 4 6 0 0.647676 -0.597526 0.613835 5 6 0 1.597150 -1.542525 0.165704 6 6 0 2.779812 -1.118810 -0.428741 7 1 0 -0.729406 1.627172 1.644834 8 1 0 3.985538 0.570342 -1.038352 9 1 0 2.351666 2.259598 -0.217295 10 6 0 -0.227529 1.694562 0.668261 11 6 0 -0.724561 -0.984810 0.963873 12 1 0 1.383100 -2.605030 0.263801 13 1 0 3.495869 -1.850489 -0.802107 14 1 0 -1.120660 -0.538807 1.883408 15 16 0 -1.870832 -0.213496 -0.518368 16 8 0 -3.204181 -0.627171 -0.132988 17 1 0 -0.042232 2.745682 0.398321 18 1 0 -0.911427 -2.059339 1.020504 19 8 0 -1.247132 1.285646 -0.379010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391514 0.000000 3 C 2.426007 1.408845 0.000000 4 C 2.815269 2.444321 1.411253 0.000000 5 C 2.427883 2.806015 2.434192 1.412566 0.000000 6 C 1.406795 2.422442 2.799131 2.429960 1.389817 7 H 4.595419 3.391751 2.200127 2.812223 4.200913 8 H 1.088119 2.157069 3.415716 3.903198 3.408571 9 H 2.155349 1.089193 2.166545 3.428924 3.895141 10 C 3.794364 2.544608 1.490808 2.454102 3.749766 11 C 4.264163 3.759374 2.467728 1.468179 2.517630 12 H 3.415292 3.894287 3.419795 2.166436 1.088282 13 H 2.161884 3.405200 3.888712 3.418627 2.153285 14 H 4.907785 4.197872 2.814319 2.177677 3.368152 15 S 4.952364 4.277516 3.137577 2.787875 3.776396 16 O 6.339672 5.652580 4.412468 3.923701 4.896924 17 H 4.093408 2.727527 2.197669 3.420448 4.596782 18 H 4.860436 4.605042 3.427146 2.175564 2.700136 19 O 4.432239 3.405758 2.398094 2.849978 4.047863 6 7 8 9 10 6 C 0.000000 7 H 4.914748 0.000000 8 H 2.163015 5.526941 0.000000 9 H 3.411988 3.655202 2.489429 0.000000 10 C 4.261757 1.100054 4.682556 2.784910 0.000000 11 C 3.773322 2.699293 5.349059 4.624340 2.741069 12 H 2.153896 4.927624 4.307119 4.983391 4.609144 13 H 1.089722 5.994547 2.481131 4.306277 5.347248 14 H 4.571228 2.213924 5.986664 4.929612 2.694847 15 S 4.738789 3.061103 5.931429 4.902686 2.783742 16 O 6.011436 3.790412 7.344779 6.261628 3.859132 17 H 4.856157 1.810268 4.797819 2.519129 1.100934 18 H 4.075555 3.743432 5.927425 5.552760 3.831914 19 O 4.690433 2.116748 5.322332 3.731766 1.517754 11 12 13 14 15 11 C 0.000000 12 H 2.749082 0.000000 13 H 4.656191 2.483804 0.000000 14 H 1.096065 3.627840 5.499531 0.000000 15 S 2.026302 4.113308 5.617983 2.537146 0.000000 16 O 2.734872 5.011239 6.843603 2.900813 1.448262 17 H 3.834318 5.538934 5.923173 3.762493 3.597337 18 H 1.092126 2.476940 4.773864 1.760796 2.587609 19 O 2.689123 4.740115 5.701790 2.909150 1.629678 16 17 18 19 16 O 0.000000 17 H 4.653638 0.000000 18 H 2.939111 4.922483 0.000000 19 O 2.747624 2.046395 3.641464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1528396 0.7182833 0.6039853 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8574477368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000047 -0.000007 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573935647598E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050130 -0.001302524 0.002728320 2 6 -0.002971718 0.000172528 0.003123809 3 6 -0.003471823 -0.001638121 -0.008616963 4 6 -0.002636298 -0.001613940 -0.008867675 5 6 -0.001410670 0.000139528 0.002427046 6 6 0.001591630 0.001419032 0.001795329 7 1 0.000828930 0.000484618 -0.000069210 8 1 -0.000103811 0.000189887 0.000206330 9 1 -0.000166539 -0.000012913 0.000266248 10 6 -0.018456989 -0.005843156 -0.017569556 11 6 -0.014935149 0.006192381 -0.019776643 12 1 0.000117314 -0.000029724 0.000172958 13 1 -0.000033732 -0.000025304 0.000147715 14 1 0.000473584 -0.000775413 -0.000145184 15 16 0.025857950 -0.020588580 0.024911212 16 8 0.001845937 0.006556523 0.003807292 17 1 -0.000608242 -0.000186435 -0.000847409 18 1 -0.000973486 0.000285334 -0.001626679 19 8 0.015002982 0.016576277 0.017933060 ------------------------------------------------------------------- Cartesian Forces: Max 0.025857950 RMS 0.008541838 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 = 0.000006469 at pt 29 Maximum DWI gradient std dev = 0.003684217 at pt 36 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26893 NET REACTION COORDINATE UP TO THIS POINT = 3.49957 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059267 0.252492 -0.561029 2 6 0 2.143825 1.196396 -0.099100 3 6 0 0.930153 0.776825 0.473614 4 6 0 0.645081 -0.598830 0.606290 5 6 0 1.596043 -1.542556 0.167502 6 6 0 2.780998 -1.117791 -0.427035 7 1 0 -0.722457 1.631577 1.644628 8 1 0 3.984722 0.572108 -1.035943 9 1 0 2.350224 2.259547 -0.214386 10 6 0 -0.240071 1.690975 0.655963 11 6 0 -0.736088 -0.980283 0.948073 12 1 0 1.384341 -2.605464 0.265762 13 1 0 3.495831 -1.850641 -0.800196 14 1 0 -1.117114 -0.545993 1.881707 15 16 0 -1.862850 -0.219823 -0.510863 16 8 0 -3.202850 -0.622797 -0.130525 17 1 0 -0.046719 2.744433 0.391356 18 1 0 -0.920666 -2.056945 1.004737 19 8 0 -1.240143 1.294989 -0.369646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393688 0.000000 3 C 2.424570 1.406073 0.000000 4 C 2.813482 2.442672 1.411133 0.000000 5 C 2.427753 2.805887 2.432415 1.409781 0.000000 6 C 1.404658 2.422600 2.797564 2.428831 1.392127 7 H 4.590015 3.383126 2.198407 2.814786 4.199103 8 H 1.088193 2.157848 3.413365 3.901439 3.409674 9 H 2.156658 1.089120 2.165274 3.428024 3.894948 10 C 3.799465 2.549056 1.496110 2.455437 3.750418 11 C 4.266362 3.758776 2.467569 1.473075 2.522752 12 H 3.414217 3.894108 3.418972 2.165420 1.088231 13 H 2.161240 3.406448 3.887013 3.416432 2.154194 14 H 4.903743 4.194429 2.814938 2.175962 3.360484 15 S 4.944981 4.269504 3.124638 2.771532 3.764803 16 O 6.337632 5.647777 4.405183 3.917913 4.895319 17 H 4.094381 2.726802 2.198301 3.420846 4.596417 18 H 4.860555 4.603671 3.426058 2.176332 2.701737 19 O 4.428132 3.396197 2.385323 2.844832 4.047733 6 7 8 9 10 6 C 0.000000 7 H 4.911721 0.000000 8 H 2.162286 5.519553 0.000000 9 H 3.411334 3.645772 2.488772 0.000000 10 C 4.264845 1.101673 4.686500 2.791131 0.000000 11 C 3.778852 2.703180 5.350914 4.623108 2.732577 12 H 2.154945 4.928731 4.307364 4.983153 4.609812 13 H 1.089635 5.991407 2.482802 4.306882 5.349804 14 H 4.566455 2.225707 5.982604 4.928194 2.697347 15 S 4.730612 3.061750 5.924269 4.897465 2.765148 16 O 6.011603 3.792851 7.342259 6.257122 3.840594 17 H 4.856183 1.807142 4.796737 2.519400 1.103256 18 H 4.078516 3.748858 5.927826 5.551314 3.825148 19 O 4.689816 2.106796 5.316551 3.720916 1.486210 11 12 13 14 15 11 C 0.000000 12 H 2.757351 0.000000 13 H 4.660805 2.482824 0.000000 14 H 1.097935 3.620770 5.493084 0.000000 15 S 1.994087 4.103496 5.608810 2.527231 0.000000 16 O 2.715895 5.013016 6.843127 2.899185 1.450050 17 H 3.828664 5.539414 5.923188 3.767465 3.591537 18 H 1.093838 2.481938 4.775541 1.758022 2.561205 19 O 2.677184 4.743964 5.701738 2.910832 1.643886 16 17 18 19 16 O 0.000000 17 H 4.644540 0.000000 18 H 2.924716 4.918663 0.000000 19 O 2.754506 2.025899 3.636820 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1630997 0.7208621 0.6048418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1536048610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611403873422E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.64D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046284 -0.000716675 0.002877688 2 6 -0.002415402 0.000127986 0.002466125 3 6 -0.003787739 -0.001322113 -0.008008369 4 6 -0.003448037 -0.001469437 -0.008772689 5 6 -0.001176963 -0.000209143 0.001785379 6 6 0.001188229 0.000960573 0.002194158 7 1 0.000614832 0.000385030 -0.000092320 8 1 -0.000060978 0.000156388 0.000268307 9 1 -0.000121290 -0.000001601 0.000305744 10 6 -0.010993325 -0.002605766 -0.011099731 11 6 -0.011994974 0.004438139 -0.016995690 12 1 0.000124571 -0.000048261 0.000210336 13 1 0.000023207 -0.000005247 0.000228228 14 1 0.000284301 -0.000700911 -0.000299152 15 16 0.023759398 -0.018839916 0.021745173 16 8 0.002315278 0.007089536 0.003871469 17 1 -0.000280237 -0.000029811 -0.000540800 18 1 -0.000840152 0.000167994 -0.001459168 19 8 0.006855565 0.012623235 0.011315313 ------------------------------------------------------------------- Cartesian Forces: Max 0.023759398 RMS 0.006894008 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 = 0.000004937 at pt 33 Maximum DWI gradient std dev = 0.004421430 at pt 36 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26848 NET REACTION COORDINATE UP TO THIS POINT = 3.76805 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059197 0.251940 -0.557807 2 6 0 2.141466 1.196507 -0.096779 3 6 0 0.925974 0.775489 0.465240 4 6 0 0.641076 -0.600302 0.596750 5 6 0 1.594821 -1.542936 0.169072 6 6 0 2.782113 -1.116940 -0.424411 7 1 0 -0.715887 1.636094 1.644222 8 1 0 3.984317 0.573883 -1.031963 9 1 0 2.348978 2.259600 -0.210187 10 6 0 -0.248798 1.689664 0.646649 11 6 0 -0.747548 -0.976569 0.931153 12 1 0 1.385927 -2.606219 0.268696 13 1 0 3.496573 -1.850581 -0.796551 14 1 0 -1.114617 -0.554442 1.878168 15 16 0 -1.853608 -0.227158 -0.502751 16 8 0 -3.200808 -0.616748 -0.127259 17 1 0 -0.048701 2.744696 0.385967 18 1 0 -0.930301 -2.055528 0.987142 19 8 0 -1.237353 1.303955 -0.362543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395344 0.000000 3 C 2.423090 1.403760 0.000000 4 C 2.811872 2.441449 1.411121 0.000000 5 C 2.427824 2.806073 2.431084 1.407514 0.000000 6 C 1.402998 2.422769 2.796072 2.427699 1.394044 7 H 4.584329 3.374728 2.196895 2.817803 4.197817 8 H 1.088264 2.158317 3.411118 3.899830 3.410733 9 H 2.157765 1.089077 2.164191 3.427406 3.895109 10 C 3.802709 2.551323 1.499571 2.457297 3.751894 11 C 4.268202 3.758365 2.467278 1.477051 2.527495 12 H 3.413505 3.894244 3.418499 2.164746 1.088178 13 H 2.160762 3.407454 3.885401 3.414432 2.154933 14 H 4.899485 4.191457 2.815865 2.174073 3.352489 15 S 4.936417 4.260546 3.109403 2.751652 3.751570 16 O 6.334639 5.641694 4.395419 3.909544 4.893229 17 H 4.094334 2.725209 2.198647 3.421876 4.596955 18 H 4.860799 4.602865 3.425317 2.176997 2.703374 19 O 4.427776 3.390958 2.375812 2.841643 4.050754 6 7 8 9 10 6 C 0.000000 7 H 4.908609 0.000000 8 H 2.161780 5.512003 0.000000 9 H 3.410941 3.636068 2.488231 0.000000 10 C 4.267390 1.102812 4.688494 2.794178 0.000000 11 C 3.783618 2.708409 5.352409 4.622112 2.727360 12 H 2.155850 4.930204 4.307713 4.983271 4.611918 13 H 1.089574 5.988246 2.484218 4.307481 5.352006 14 H 4.561007 2.238786 5.978387 4.927124 2.702275 15 S 4.720991 3.061962 5.916342 4.891961 2.751498 16 O 6.011143 3.793188 7.339081 6.251430 3.825289 17 H 4.856177 1.804811 4.794600 2.517852 1.105028 18 H 4.081109 3.755769 5.928243 5.550459 3.821890 19 O 4.692618 2.099846 5.314788 3.714598 1.464405 11 12 13 14 15 11 C 0.000000 12 H 2.765199 0.000000 13 H 4.664914 2.482049 0.000000 14 H 1.099894 3.612881 5.486089 0.000000 15 S 1.959864 4.092633 5.598773 2.514358 0.000000 16 O 2.695958 5.015268 6.842894 2.894445 1.451800 17 H 3.825366 5.541137 5.923165 3.774540 3.588791 18 H 1.095758 2.486833 4.777110 1.755322 2.532827 19 O 2.667273 4.750739 5.705218 2.913673 1.656422 16 17 18 19 16 O 0.000000 17 H 4.636646 0.000000 18 H 2.909842 4.917395 0.000000 19 O 2.756739 2.012187 3.633463 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1726976 0.7236154 0.6056960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4283569547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.000014 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000039 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640304875927E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.40D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.88D-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 -0.000064953 -0.000295494 0.002928504 2 6 -0.001876499 0.000066994 0.001761958 3 6 -0.003731501 -0.001056825 -0.007133232 4 6 -0.003738809 -0.001225150 -0.008413685 5 6 -0.001035977 -0.000456273 0.001070510 6 6 0.000844521 0.000580491 0.002526165 7 1 0.000442994 0.000303885 -0.000064187 8 1 -0.000005436 0.000112941 0.000333215 9 1 -0.000074062 0.000004309 0.000328141 10 6 -0.005227495 0.000000225 -0.006008467 11 6 -0.008662358 0.002323878 -0.013338041 12 1 0.000113550 -0.000056945 0.000229198 13 1 0.000084641 0.000012115 0.000320879 14 1 0.000157064 -0.000643036 -0.000345493 15 16 0.020509274 -0.016388369 0.017152240 16 8 0.002605066 0.007447553 0.003967150 17 1 -0.000042611 0.000077012 -0.000305713 18 1 -0.000625278 0.000021333 -0.001197829 19 8 0.000327868 0.009171358 0.006188690 ------------------------------------------------------------------- Cartesian Forces: Max 0.020509274 RMS 0.005439029 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 = 0.000003007 at pt 33 Maximum DWI gradient std dev = 0.004162074 at pt 35 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26807 NET REACTION COORDINATE UP TO THIS POINT = 4.03612 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059160 0.251667 -0.553628 2 6 0 2.139113 1.196574 -0.094744 3 6 0 0.920843 0.774149 0.455738 4 6 0 0.635901 -0.601839 0.585196 5 6 0 1.593401 -1.543701 0.170071 6 6 0 2.783184 -1.116308 -0.420637 7 1 0 -0.709650 1.640818 1.643892 8 1 0 3.984775 0.575417 -1.025749 9 1 0 2.348112 2.259728 -0.204660 10 6 0 -0.253788 1.690783 0.640244 11 6 0 -0.757593 -0.974853 0.914838 12 1 0 1.387644 -2.607277 0.272507 13 1 0 3.498553 -1.850283 -0.790284 14 1 0 -1.112760 -0.564595 1.873655 15 16 0 -1.843612 -0.235179 -0.494969 16 8 0 -3.198000 -0.608648 -0.122926 17 1 0 -0.048365 2.746441 0.381923 18 1 0 -0.938633 -2.056164 0.969344 19 8 0 -1.239287 1.312388 -0.357527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396393 0.000000 3 C 2.421613 1.402018 0.000000 4 C 2.810264 2.440544 1.411133 0.000000 5 C 2.428072 2.806605 2.430302 1.405788 0.000000 6 C 1.401857 2.422902 2.794668 2.426356 1.395415 7 H 4.578511 3.366846 2.195753 2.821498 4.197302 8 H 1.088336 2.158490 3.409102 3.898209 3.411643 9 H 2.158629 1.089064 2.163370 3.426968 3.895649 10 C 3.804210 2.551553 1.501339 2.459816 3.754338 11 C 4.269467 3.758358 2.467170 1.479739 2.530896 12 H 3.413214 3.894723 3.418409 2.164411 1.088129 13 H 2.160386 3.408107 3.883916 3.412526 2.155429 14 H 4.895192 4.189390 2.817493 2.172401 3.344272 15 S 4.927234 4.251140 3.092701 2.729319 3.737321 16 O 6.330694 5.634216 4.383131 3.898753 4.890572 17 H 4.093393 2.722931 2.198806 3.423524 4.598433 18 H 4.860852 4.602728 3.425217 2.177564 2.704192 19 O 4.431730 3.390583 2.370077 2.840655 4.057059 6 7 8 9 10 6 C 0.000000 7 H 4.905497 0.000000 8 H 2.161461 5.504515 0.000000 9 H 3.410799 3.626307 2.487922 0.000000 10 C 4.269476 1.103456 4.688815 2.794181 0.000000 11 C 3.786898 2.715797 5.353435 4.621817 2.726690 12 H 2.156611 4.932104 4.308143 4.983767 4.615501 13 H 1.089546 5.985145 2.485131 4.307977 5.354028 14 H 4.554837 2.253694 5.974197 4.926849 2.710326 15 S 4.710537 3.062672 5.908374 4.886655 2.743279 16 O 6.010067 3.791256 7.335485 6.244487 3.812899 17 H 4.856191 1.803403 4.791774 2.514771 1.106047 18 H 4.082560 3.764986 5.928369 5.550487 3.823210 19 O 4.699236 2.096201 5.317939 3.713524 1.452563 11 12 13 14 15 11 C 0.000000 12 H 2.771180 0.000000 13 H 4.667825 2.481632 0.000000 14 H 1.101720 3.603921 5.478482 0.000000 15 S 1.927203 4.081285 5.588783 2.500608 0.000000 16 O 2.677059 5.017870 6.843306 2.887300 1.453362 17 H 3.825576 5.544041 5.923222 3.784331 3.589138 18 H 1.097716 2.490155 4.777792 1.752962 2.505831 19 O 2.661281 4.760408 5.712871 2.918433 1.667052 16 17 18 19 16 O 0.000000 17 H 4.629437 0.000000 18 H 2.897084 4.919619 0.000000 19 O 2.753538 2.005390 3.632922 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1807764 0.7264067 0.6064815 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6583460218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000043 -0.000033 -0.000059 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662568108372E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.47D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021491 -0.000093331 0.002887736 2 6 -0.001447636 0.000017431 0.001124545 3 6 -0.003406353 -0.000783452 -0.006157570 4 6 -0.003414345 -0.000963816 -0.007650218 5 6 -0.000945146 -0.000577163 0.000364222 6 6 0.000667643 0.000302821 0.002707085 7 1 0.000328288 0.000250901 -0.000040042 8 1 0.000052355 0.000068982 0.000389879 9 1 -0.000036109 0.000003261 0.000314964 10 6 -0.002211452 0.001302623 -0.003296155 11 6 -0.005370829 0.000185588 -0.009294655 12 1 0.000085728 -0.000055181 0.000209980 13 1 0.000140274 0.000021121 0.000405025 14 1 0.000112277 -0.000597748 -0.000285602 15 16 0.016478210 -0.013372671 0.011785495 16 8 0.002637023 0.007575443 0.004037785 17 1 0.000059084 0.000117554 -0.000192393 18 1 -0.000369163 -0.000121400 -0.000887249 19 8 -0.003381338 0.006719038 0.003577168 ------------------------------------------------------------------- Cartesian Forces: Max 0.016478210 RMS 0.004222526 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 = 0.000001741 at pt 33 Maximum DWI gradient std dev = 0.003465016 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26818 NET REACTION COORDINATE UP TO THIS POINT = 4.30430 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059365 0.251525 -0.548374 2 6 0 2.136741 1.196590 -0.093189 3 6 0 0.914966 0.772919 0.445264 4 6 0 0.630272 -0.603384 0.572166 5 6 0 1.591790 -1.544819 0.170133 6 6 0 2.784445 -1.115921 -0.415631 7 1 0 -0.703484 1.645951 1.643503 8 1 0 3.986550 0.576545 -1.016693 9 1 0 2.347638 2.259856 -0.198327 10 6 0 -0.256704 1.693504 0.635257 11 6 0 -0.764888 -0.976212 0.901048 12 1 0 1.389156 -2.608566 0.276481 13 1 0 3.502213 -1.849828 -0.780747 14 1 0 -1.110520 -0.576801 1.869562 15 16 0 -1.833613 -0.243325 -0.488607 16 8 0 -3.194540 -0.598210 -0.117321 17 1 0 -0.046966 2.749075 0.377939 18 1 0 -0.943875 -2.059736 0.953187 19 8 0 -1.245250 1.320416 -0.353308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396988 0.000000 3 C 2.420251 1.400773 0.000000 4 C 2.808375 2.439683 1.411157 0.000000 5 C 2.428349 2.807425 2.430164 1.404438 0.000000 6 C 1.401111 2.423056 2.793530 2.424644 1.396244 7 H 4.572502 3.359301 2.194844 2.825982 4.197632 8 H 1.088409 2.158496 3.407420 3.896320 3.412274 9 H 2.159278 1.089066 2.162809 3.426536 3.896488 10 C 3.804812 2.550713 1.502126 2.463006 3.757659 11 C 4.270020 3.758861 2.467612 1.481093 2.532091 12 H 3.413225 3.895478 3.418740 2.164275 1.088085 13 H 2.160046 3.408506 3.882751 3.410578 2.155672 14 H 4.890856 4.188319 2.820099 2.171244 3.335805 15 S 4.918300 4.241865 3.075638 2.706586 3.723064 16 O 6.326072 5.625340 4.368585 3.886465 4.887499 17 H 4.092078 2.720432 2.198872 3.425691 4.600677 18 H 4.860303 4.603125 3.425961 2.178090 2.703315 19 O 4.439627 3.394239 2.367277 2.841671 4.066000 6 7 8 9 10 6 C 0.000000 7 H 4.902410 0.000000 8 H 2.161198 5.496971 0.000000 9 H 3.410850 3.616429 2.487829 0.000000 10 C 4.271513 1.103827 4.688469 2.792528 0.000000 11 C 3.788262 2.725940 5.353966 4.622616 2.730619 12 H 2.157276 4.934451 4.308560 4.984542 4.620106 13 H 1.089550 5.982085 2.485466 4.308336 5.356279 14 H 4.547912 2.270992 5.969991 4.927640 2.721542 15 S 4.700341 3.064711 5.901301 4.881909 2.738799 16 O 6.008767 3.787100 7.331915 6.236252 3.801212 17 H 4.856423 1.802651 4.788960 2.511084 1.106541 18 H 4.082257 3.777094 5.927858 5.551479 3.828850 19 O 4.709359 2.094455 5.325894 3.716908 1.446955 11 12 13 14 15 11 C 0.000000 12 H 2.773908 0.000000 13 H 4.669025 2.481617 0.000000 14 H 1.103181 3.593654 5.470104 0.000000 15 S 1.900114 4.070130 5.580074 2.488981 0.000000 16 O 2.661422 5.020645 6.844938 2.879462 1.454620 17 H 3.829729 5.547707 5.923608 3.797043 3.591305 18 H 1.099444 2.490417 4.776849 1.751174 2.483898 19 O 2.660575 4.772172 5.724644 2.925532 1.676235 16 17 18 19 16 O 0.000000 17 H 4.621345 0.000000 18 H 2.889210 4.925446 0.000000 19 O 2.745278 2.002916 3.636370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1869827 0.7290760 0.6071334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8355241067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000125 -0.000078 0.000035 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679866401857E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.18D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000195856 -0.000044941 0.002801981 2 6 -0.001157327 -0.000015730 0.000604039 3 6 -0.002951619 -0.000534593 -0.005237951 4 6 -0.002643335 -0.000760462 -0.006460491 5 6 -0.000793163 -0.000597587 -0.000242013 6 6 0.000703398 0.000109083 0.002694292 7 1 0.000258248 0.000214128 -0.000038570 8 1 0.000099436 0.000036944 0.000429765 9 1 -0.000017981 -0.000002505 0.000259754 10 6 -0.001187832 0.001511461 -0.002297710 11 6 -0.002657218 -0.001480356 -0.005702107 12 1 0.000051766 -0.000047862 0.000147271 13 1 0.000181316 0.000023303 0.000454139 14 1 0.000123494 -0.000548857 -0.000181219 15 16 0.012351177 -0.010208785 0.006829977 16 8 0.002424608 0.007469474 0.003986666 17 1 0.000058051 0.000108751 -0.000178033 18 1 -0.000139031 -0.000218305 -0.000598955 19 8 -0.004899843 0.004986838 0.002729164 ------------------------------------------------------------------- Cartesian Forces: Max 0.012351177 RMS 0.003227245 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 = 0.000001005 at pt 33 Maximum DWI gradient std dev = 0.003490659 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26823 NET REACTION COORDINATE UP TO THIS POINT = 4.57253 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060101 0.251389 -0.541937 2 6 0 2.134291 1.196542 -0.092306 3 6 0 0.908631 0.771837 0.434028 4 6 0 0.625125 -0.604979 0.558766 5 6 0 1.590247 -1.546216 0.169011 6 6 0 2.786342 -1.115794 -0.409531 7 1 0 -0.697200 1.651455 1.642802 8 1 0 3.989955 0.577359 -1.004449 9 1 0 2.347238 2.259898 -0.192327 10 6 0 -0.259148 1.696692 0.630312 11 6 0 -0.768817 -0.980859 0.890766 12 1 0 1.390226 -2.610015 0.279346 13 1 0 3.507848 -1.849307 -0.768066 14 1 0 -1.107086 -0.590819 1.866772 15 16 0 -1.824362 -0.250995 -0.484324 16 8 0 -3.190732 -0.585382 -0.110462 17 1 0 -0.045922 2.751776 0.372606 18 1 0 -0.945197 -2.066252 0.939733 19 8 0 -1.254340 1.327894 -0.348773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397358 0.000000 3 C 2.419132 1.399873 0.000000 4 C 2.806069 2.438637 1.411226 0.000000 5 C 2.428435 2.808378 2.430680 1.403316 0.000000 6 C 1.400594 2.423365 2.792945 2.422682 1.396644 7 H 4.566244 3.351848 2.193982 2.831108 4.198759 8 H 1.088486 2.158444 3.406112 3.894052 3.412502 9 H 2.159748 1.089072 2.162460 3.425979 3.897448 10 C 3.805323 2.549681 1.502528 2.466728 3.761584 11 C 4.269858 3.759726 2.468681 1.481413 2.530957 12 H 3.413300 3.896361 3.419471 2.164168 1.088049 13 H 2.159753 3.408887 3.882185 3.408655 2.155730 14 H 4.886373 4.187979 2.823597 2.170631 3.327279 15 S 4.910569 4.233199 3.059217 2.685764 3.709987 16 O 6.321335 5.615287 4.352389 3.874147 4.884575 17 H 4.090930 2.718129 2.198887 3.428230 4.603394 18 H 4.858932 4.603713 3.427414 2.178616 2.700543 19 O 4.450908 3.400860 2.366521 2.844646 4.076798 6 7 8 9 10 6 C 0.000000 7 H 4.899470 0.000000 8 H 2.160874 5.489175 0.000000 9 H 3.411053 3.606453 2.487770 0.000000 10 C 4.273916 1.104116 4.688307 2.790553 0.000000 11 C 3.787893 2.738570 5.354044 4.624435 2.738043 12 H 2.157866 4.937255 4.308836 4.985418 4.625077 13 H 1.089569 5.979135 2.485360 4.308603 5.359089 14 H 4.540478 2.290406 5.965600 4.929384 2.735057 15 S 4.691701 3.068302 5.896014 4.877714 2.736018 16 O 6.008011 3.780883 7.328945 6.226671 3.788244 17 H 4.857114 1.802295 4.786719 2.507650 1.106834 18 H 4.080229 3.791722 5.926572 5.553131 3.837467 19 O 4.722543 2.093196 5.338150 3.723502 1.443962 11 12 13 14 15 11 C 0.000000 12 H 2.772986 0.000000 13 H 4.668596 2.481949 0.000000 14 H 1.104149 3.582408 5.461116 0.000000 15 S 1.880891 4.059772 5.573830 2.481455 0.000000 16 O 2.650384 5.023571 6.848425 2.872467 1.455525 17 H 3.837139 5.551578 5.924558 3.812026 3.593579 18 H 1.100720 2.487166 4.774229 1.750004 2.469013 19 O 2.665058 4.784913 5.740109 2.934583 1.684099 16 17 18 19 16 O 0.000000 17 H 4.610836 0.000000 18 H 2.887614 4.933936 0.000000 19 O 2.732587 2.002024 3.643630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1916392 0.7314224 0.6075804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9609295728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000212 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693527302825E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.32D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419952 -0.000038941 0.002701307 2 6 -0.000962978 -0.000049602 0.000187872 3 6 -0.002456179 -0.000382754 -0.004416197 4 6 -0.001755937 -0.000649350 -0.005059279 5 6 -0.000515393 -0.000561527 -0.000665554 6 6 0.000897663 -0.000012982 0.002518494 7 1 0.000212174 0.000177493 -0.000048357 8 1 0.000129228 0.000022950 0.000449357 9 1 -0.000021405 -0.000007917 0.000174732 10 6 -0.000969025 0.001191159 -0.001984253 11 6 -0.000876914 -0.002325815 -0.003247015 12 1 0.000026817 -0.000042120 0.000060123 13 1 0.000204089 0.000025191 0.000454741 14 1 0.000140228 -0.000481542 -0.000098525 15 16 0.008762588 -0.007423270 0.003299116 16 8 0.002036457 0.007140894 0.003763363 17 1 0.000017860 0.000075006 -0.000199376 18 1 0.000012987 -0.000250138 -0.000389754 19 8 -0.005302214 0.003593265 0.002499204 ------------------------------------------------------------------- Cartesian Forces: Max 0.008762588 RMS 0.002495132 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003271464 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26826 NET REACTION COORDINATE UP TO THIS POINT = 4.84079 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061666 0.251269 -0.534356 2 6 0 2.131764 1.196384 -0.092267 3 6 0 0.902260 0.770777 0.422462 4 6 0 0.621171 -0.606744 0.546207 5 6 0 1.589257 -1.547789 0.166759 6 6 0 2.789317 -1.115870 -0.402682 7 1 0 -0.690835 1.656893 1.641642 8 1 0 3.995046 0.578189 -0.989222 9 1 0 2.346367 2.259806 -0.188025 10 6 0 -0.261821 1.699438 0.624861 11 6 0 -0.769838 -0.987817 0.883450 12 1 0 1.390993 -2.611597 0.279949 13 1 0 3.515427 -1.848694 -0.753290 14 1 0 -1.102547 -0.605603 1.865055 15 16 0 -1.816442 -0.257769 -0.481978 16 8 0 -3.187045 -0.570574 -0.102677 17 1 0 -0.045998 2.753826 0.365382 18 1 0 -0.943249 -2.074649 0.928770 19 8 0 -1.265704 1.334354 -0.343607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397642 0.000000 3 C 2.418352 1.399203 0.000000 4 C 2.803536 2.437378 1.411342 0.000000 5 C 2.428201 2.809252 2.431686 1.402404 0.000000 6 C 1.400206 2.423892 2.793078 2.420838 1.396769 7 H 4.559825 3.344485 2.193069 2.836439 4.200486 8 H 1.088568 2.158358 3.405183 3.891611 3.412316 9 H 2.160051 1.089077 2.162255 3.425274 3.898316 10 C 3.806119 2.548841 1.502818 2.470696 3.765744 11 C 4.269184 3.760593 2.470035 1.481168 2.528348 12 H 3.413245 3.897179 3.420471 2.164013 1.088029 13 H 2.159554 3.409395 3.882352 3.407029 2.155728 14 H 4.881810 4.187964 2.827498 2.170384 3.319297 15 S 4.904875 4.225491 3.044217 2.668503 3.699162 16 O 6.317290 5.604639 4.335598 3.863272 4.882684 17 H 4.090220 2.716195 2.198848 3.430924 4.606235 18 H 4.856951 4.604116 3.429096 2.179108 2.696633 19 O 4.464929 3.409545 2.367393 2.849549 4.088768 6 7 8 9 10 6 C 0.000000 7 H 4.896829 0.000000 8 H 2.160474 5.481106 0.000000 9 H 3.411373 3.596635 2.487548 0.000000 10 C 4.276827 1.104403 4.688644 2.788807 0.000000 11 C 3.786571 2.752378 5.353821 4.626645 2.747051 12 H 2.158355 4.940467 4.308901 4.986211 4.629879 13 H 1.089583 5.976410 2.485048 4.308827 5.362475 14 H 4.533168 2.310478 5.961016 4.931603 2.749203 15 S 4.685685 3.072895 5.893176 4.873764 2.733605 16 O 6.008682 3.772973 7.327213 6.215865 3.773486 17 H 4.858341 1.802198 4.785226 2.504741 1.107087 18 H 4.077263 3.807401 5.924779 5.554845 3.847134 19 O 4.738173 2.091822 5.353886 3.731987 1.441873 11 12 13 14 15 11 C 0.000000 12 H 2.769488 0.000000 13 H 4.667282 2.482503 0.000000 14 H 1.104686 3.571318 5.452218 0.000000 15 S 1.868889 4.050763 5.570770 2.477741 0.000000 16 O 2.643752 5.026987 6.854197 2.866763 1.456114 17 H 3.846067 5.555178 5.926075 3.827672 3.594745 18 H 1.101512 2.481525 4.770762 1.749315 2.460433 19 O 2.672832 4.797644 5.758372 2.944188 1.690359 16 17 18 19 16 O 0.000000 17 H 4.597487 0.000000 18 H 2.891495 4.943342 0.000000 19 O 2.716312 2.001311 3.652975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1956747 0.7332449 0.6077570 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0421771619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000278 -0.000172 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704651014463E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.77D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.64D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000648393 -0.000007836 0.002577331 2 6 -0.000809601 -0.000091284 -0.000131181 3 6 -0.001971163 -0.000342623 -0.003685835 4 6 -0.001018192 -0.000612882 -0.003790192 5 6 -0.000162926 -0.000501391 -0.000871420 6 6 0.001134054 -0.000057902 0.002267502 7 1 0.000178178 0.000137748 -0.000059203 8 1 0.000142824 0.000023382 0.000448430 9 1 -0.000037150 -0.000009650 0.000084596 10 6 -0.000908802 0.000749018 -0.001824379 11 6 0.000022554 -0.002432280 -0.001973919 12 1 0.000020135 -0.000040026 -0.000018601 13 1 0.000211157 0.000029483 0.000418531 14 1 0.000137651 -0.000400189 -0.000059411 15 16 0.005953655 -0.005315603 0.001364514 16 8 0.001554179 0.006616287 0.003411999 17 1 -0.000018036 0.000036856 -0.000212581 18 1 0.000081173 -0.000233310 -0.000268934 19 8 -0.005158083 0.002452203 0.002322751 ------------------------------------------------------------------- Cartesian Forces: Max 0.006616287 RMS 0.001988510 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 = 0.000000158 at pt 33 Maximum DWI gradient std dev = 0.003176849 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26857 NET REACTION COORDINATE UP TO THIS POINT = 5.10936 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064269 0.251291 -0.525764 2 6 0 2.129231 1.196077 -0.093128 3 6 0 0.896217 0.769522 0.410936 4 6 0 0.618579 -0.608812 0.534940 5 6 0 1.589242 -1.549450 0.163702 6 6 0 2.793627 -1.115994 -0.395339 7 1 0 -0.684430 1.661804 1.639990 8 1 0 4.001706 0.579410 -0.971527 9 1 0 2.344599 2.259595 -0.186232 10 6 0 -0.264759 1.701285 0.618866 11 6 0 -0.769022 -0.995747 0.877661 12 1 0 1.391968 -2.613318 0.278040 13 1 0 3.524739 -1.847852 -0.737470 14 1 0 -1.097434 -0.620132 1.863581 15 16 0 -1.810124 -0.263592 -0.480889 16 8 0 -3.183939 -0.554387 -0.094319 17 1 0 -0.047165 2.754867 0.356544 18 1 0 -0.939451 -2.083658 0.919189 19 8 0 -1.278492 1.339517 -0.337963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397888 0.000000 3 C 2.417937 1.398697 0.000000 4 C 2.801119 2.436014 1.411476 0.000000 5 C 2.427701 2.809888 2.432908 1.401715 0.000000 6 C 1.399901 2.424547 2.793818 2.419398 1.396766 7 H 4.553327 3.337258 2.192074 2.841596 4.202519 8 H 1.088648 2.158246 3.404616 3.889327 3.411857 9 H 2.160207 1.089092 2.162114 3.424470 3.898954 10 C 3.807242 2.548207 1.503091 2.474647 3.769851 11 C 4.268352 3.761170 2.471240 1.480747 2.525418 12 H 3.413016 3.897796 3.421555 2.163833 1.088028 13 H 2.159457 3.410004 3.883119 3.405880 2.155761 14 H 4.877307 4.187922 2.831247 2.170280 3.312318 15 S 4.901717 4.218947 3.031000 2.655124 3.691155 16 O 6.314694 5.594095 4.319223 3.854616 4.882620 17 H 4.089913 2.714541 2.198755 3.433566 4.608922 18 H 4.854858 4.604157 3.430544 2.179513 2.692662 19 O 4.480969 3.419517 2.369621 2.856015 4.101426 6 7 8 9 10 6 C 0.000000 7 H 4.894447 0.000000 8 H 2.160055 5.472794 0.000000 9 H 3.411737 3.587124 2.487110 0.000000 10 C 4.280117 1.104706 4.689422 2.787228 0.000000 11 C 3.785163 2.766023 5.353546 4.628580 2.755946 12 H 2.158719 4.943987 4.308789 4.986816 4.634297 13 H 1.089585 5.973869 2.484730 4.309028 5.366221 14 H 4.526473 2.329764 5.956338 4.933777 2.762542 15 S 4.682781 3.077737 5.893110 4.869807 2.731000 16 O 6.011432 3.763891 7.327242 6.204166 3.757433 17 H 4.859938 1.802255 4.784323 2.502087 1.107337 18 H 4.074338 3.822706 5.922986 5.556149 3.856319 19 O 4.755521 2.090234 5.372119 3.741170 1.440158 11 12 13 14 15 11 C 0.000000 12 H 2.765133 0.000000 13 H 4.665953 2.483126 0.000000 14 H 1.104979 3.561440 5.444011 0.000000 15 S 1.861614 4.043585 5.571040 2.476204 0.000000 16 O 2.640335 5.031577 6.862438 2.862026 1.456490 17 H 3.854834 5.558299 5.927934 3.842505 3.594498 18 H 1.101962 2.475303 4.767507 1.748927 2.455795 19 O 2.681560 4.809961 5.778405 2.952931 1.694998 16 17 18 19 16 O 0.000000 17 H 4.581898 0.000000 18 H 2.898895 4.952178 0.000000 19 O 2.697585 2.000431 3.662446 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2001273 0.7344369 0.6076209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0907040859 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000320 -0.000190 0.000112 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713932782438E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000835349 0.000055892 0.002412090 2 6 -0.000661115 -0.000127163 -0.000346513 3 6 -0.001527877 -0.000365412 -0.003055940 4 6 -0.000508726 -0.000609791 -0.002850826 5 6 0.000172307 -0.000431476 -0.000897841 6 6 0.001321770 -0.000035938 0.002022751 7 1 0.000152171 0.000099934 -0.000066789 8 1 0.000143960 0.000030345 0.000429570 9 1 -0.000052428 -0.000008866 0.000011446 10 6 -0.000815200 0.000365327 -0.001665754 11 6 0.000367714 -0.002160187 -0.001442459 12 1 0.000029238 -0.000037975 -0.000067819 13 1 0.000208574 0.000034974 0.000370032 14 1 0.000123047 -0.000321471 -0.000049986 15 16 0.003783365 -0.003822856 0.000513387 16 8 0.001048946 0.005941863 0.003017245 17 1 -0.000036213 0.000005340 -0.000207531 18 1 0.000095695 -0.000196975 -0.000207976 19 8 -0.004680576 0.001584435 0.002082912 ------------------------------------------------------------------- Cartesian Forces: Max 0.005941863 RMS 0.001617470 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003644351 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26883 NET REACTION COORDINATE UP TO THIS POINT = 5.37818 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067998 0.251604 -0.516330 2 6 0 2.126817 1.195632 -0.094799 3 6 0 0.890729 0.767911 0.399581 4 6 0 0.617159 -0.611267 0.524679 5 6 0 1.590437 -1.551130 0.160226 6 6 0 2.799353 -1.115973 -0.387529 7 1 0 -0.677915 1.665930 1.637877 8 1 0 4.009747 0.581271 -0.951922 9 1 0 2.341870 2.259326 -0.186972 10 6 0 -0.267731 1.702131 0.612445 11 6 0 -0.767265 -1.003805 0.872176 12 1 0 1.393755 -2.615163 0.274180 13 1 0 3.535649 -1.846625 -0.720993 14 1 0 -1.092055 -0.633975 1.861697 15 16 0 -1.805574 -0.268569 -0.480420 16 8 0 -3.181782 -0.537391 -0.085573 17 1 0 -0.049001 2.754857 0.346634 18 1 0 -0.934937 -2.092544 0.909899 19 8 0 -1.291883 1.343387 -0.332096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398106 0.000000 3 C 2.417844 1.398310 0.000000 4 C 2.799081 2.434688 1.411602 0.000000 5 C 2.427090 2.810239 2.434098 1.401227 0.000000 6 C 1.399651 2.425183 2.794889 2.418434 1.396738 7 H 4.546734 3.330145 2.190995 2.846411 4.204563 8 H 1.088720 2.158129 3.404360 3.887434 3.411315 9 H 2.160251 1.089123 2.161984 3.423650 3.899330 10 C 3.808575 2.547664 1.503365 2.478415 3.773724 11 C 4.267697 3.761419 2.472097 1.480361 2.522933 12 H 3.412674 3.898164 3.422564 2.163665 1.088041 13 H 2.159432 3.410609 3.884210 3.405200 2.155856 14 H 4.872915 4.187658 2.834519 2.170150 3.306349 15 S 4.901385 4.213821 3.019725 2.645241 3.686228 16 O 6.314096 5.584324 4.304013 3.848352 4.884890 17 H 4.089824 2.712974 2.198602 3.436024 4.611294 18 H 4.853107 4.603896 3.431572 2.179812 2.689359 19 O 4.498277 3.430109 2.372829 2.863421 4.114411 6 7 8 9 10 6 C 0.000000 7 H 4.892101 0.000000 8 H 2.159683 5.464221 0.000000 9 H 3.412060 3.577889 2.486529 0.000000 10 C 4.283533 1.105021 4.690456 2.785597 0.000000 11 C 3.784204 2.778807 5.353470 4.629961 2.763889 12 H 2.158967 4.947650 4.308588 4.987206 4.638316 13 H 1.089579 5.971301 2.484507 4.309190 5.370048 14 H 4.520443 2.347589 5.951610 4.935593 2.774443 15 S 4.683169 3.082383 5.895973 4.865969 2.728181 16 O 6.016636 3.754231 7.329396 6.192143 3.740906 17 H 4.861629 1.802388 4.783738 2.499310 1.107579 18 H 4.072093 3.836945 5.921619 5.556921 3.864350 19 O 4.773860 2.088488 5.391871 3.750222 1.438660 11 12 13 14 15 11 C 0.000000 12 H 2.761173 0.000000 13 H 4.665147 2.483693 0.000000 14 H 1.105177 3.553107 5.436585 0.000000 15 S 1.856926 4.038765 5.574656 2.475509 0.000000 16 O 2.639075 5.038064 6.873261 2.857997 1.456749 17 H 3.862595 5.560926 5.929854 3.855848 3.593142 18 H 1.102220 2.469833 4.765126 1.748722 2.453137 19 O 2.689760 4.821860 5.799351 2.960173 1.698318 16 17 18 19 16 O 0.000000 17 H 4.565086 0.000000 18 H 2.908226 4.959783 0.000000 19 O 2.677652 1.999419 3.670911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2056394 0.7349617 0.6071406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1141553595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000354 -0.000193 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721749705351E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000953050 0.000133255 0.002203702 2 6 -0.000503981 -0.000143534 -0.000459832 3 6 -0.001142326 -0.000399351 -0.002538022 4 6 -0.000194891 -0.000606829 -0.002236338 5 6 0.000437228 -0.000357341 -0.000814880 6 6 0.001429215 0.000022898 0.001821322 7 1 0.000132491 0.000067727 -0.000070069 8 1 0.000135928 0.000037838 0.000397007 9 1 -0.000059465 -0.000007877 -0.000034779 10 6 -0.000668709 0.000088137 -0.001485903 11 6 0.000447134 -0.001798644 -0.001250041 12 1 0.000045806 -0.000033763 -0.000086428 13 1 0.000200597 0.000040644 0.000326673 14 1 0.000107746 -0.000257050 -0.000052480 15 16 0.002058561 -0.002745114 0.000213001 16 8 0.000573163 0.005169750 0.002644082 17 1 -0.000039360 -0.000016265 -0.000189156 18 1 0.000087308 -0.000159758 -0.000178210 19 8 -0.003999496 0.000965276 0.001790351 ------------------------------------------------------------------- Cartesian Forces: Max 0.005169750 RMS 0.001325426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004422084 at pt 72 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 5.64711 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.072832 0.252321 -0.506241 2 6 0 2.124696 1.195107 -0.097091 3 6 0 0.885934 0.765879 0.388369 4 6 0 0.616630 -0.614120 0.514873 5 6 0 1.592915 -1.552769 0.156654 6 6 0 2.806475 -1.115646 -0.379133 7 1 0 -0.671164 1.669149 1.635360 8 1 0 4.018938 0.583878 -0.930966 9 1 0 2.338444 2.259069 -0.189708 10 6 0 -0.270446 1.702046 0.605743 11 6 0 -0.765098 -1.011681 0.866241 12 1 0 1.396814 -2.617075 0.269225 13 1 0 3.548115 -1.844893 -0.703689 14 1 0 -1.086435 -0.647225 1.859076 15 16 0 -1.802985 -0.272761 -0.480160 16 8 0 -3.180851 -0.520147 -0.076454 17 1 0 -0.051034 2.753913 0.336173 18 1 0 -0.930303 -2.101083 0.900082 19 8 0 -1.305104 1.346092 -0.326279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398289 0.000000 3 C 2.417972 1.398013 0.000000 4 C 2.797556 2.433529 1.411710 0.000000 5 C 2.426506 2.810339 2.435086 1.400898 0.000000 6 C 1.399441 2.425686 2.796011 2.417891 1.396737 7 H 4.539973 3.323091 2.189849 2.850828 4.206350 8 H 1.088779 2.158032 3.404333 3.886045 3.410831 9 H 2.160221 1.089165 2.161845 3.422907 3.899473 10 C 3.809949 2.547089 1.503620 2.481891 3.777249 11 C 4.267447 3.761493 2.472648 1.480097 2.521212 12 H 3.412303 3.898298 3.423386 2.163529 1.088060 13 H 2.159441 3.411112 3.885348 3.404893 2.155999 14 H 4.868614 4.187139 2.837266 2.169887 3.301085 15 S 4.904078 4.210470 3.010548 2.638400 3.684575 16 O 6.315851 5.575962 4.290532 3.844394 4.889733 17 H 4.089763 2.711345 2.198389 3.438220 4.613275 18 H 4.851942 4.603504 3.432206 2.180012 2.686999 19 O 4.516087 3.440763 2.376555 2.871067 4.127364 6 7 8 9 10 6 C 0.000000 7 H 4.889503 0.000000 8 H 2.159391 5.455355 0.000000 9 H 3.412277 3.568840 2.485918 0.000000 10 C 4.286818 1.105336 4.691544 2.783760 0.000000 11 C 3.783900 2.790559 5.353761 4.630854 2.770714 12 H 2.159120 4.951219 4.308374 4.987390 4.641961 13 H 1.089572 5.968413 2.484403 4.309290 5.373713 14 H 4.514836 2.363914 5.946829 4.936988 2.784915 15 S 4.686981 3.086658 5.901851 4.862711 2.725385 16 O 6.024476 3.744577 7.333895 6.180574 3.724781 17 H 4.863179 1.802543 4.783238 2.496202 1.107806 18 H 4.070748 3.849992 5.920873 5.557273 3.871155 19 O 4.792497 2.086690 5.412212 3.758673 1.437319 11 12 13 14 15 11 C 0.000000 12 H 2.758184 0.000000 13 H 4.665053 2.484133 0.000000 14 H 1.105354 3.546049 5.429661 0.000000 15 S 1.853648 4.036843 5.581741 2.475013 0.000000 16 O 2.639346 5.046942 6.886752 2.854646 1.456946 17 H 3.869181 5.563116 5.931627 3.867691 3.591168 18 H 1.102377 2.465706 4.763816 1.748642 2.451408 19 O 2.696814 4.833392 5.820529 2.965957 1.700662 16 17 18 19 16 O 0.000000 17 H 4.548130 0.000000 18 H 2.918552 4.966095 0.000000 19 O 2.657760 1.998373 3.677969 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2124424 0.7348105 0.6062880 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1150936115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000393 -0.000191 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728344510877E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=6.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-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 0.001000105 0.000203470 0.001967669 2 6 -0.000342065 -0.000139861 -0.000487375 3 6 -0.000818629 -0.000416443 -0.002122520 4 6 -0.000017553 -0.000587557 -0.001853519 5 6 0.000618335 -0.000282715 -0.000682913 6 6 0.001459591 0.000088407 0.001664427 7 1 0.000117001 0.000041853 -0.000069687 8 1 0.000122106 0.000043008 0.000355778 9 1 -0.000057115 -0.000007432 -0.000055648 10 6 -0.000495048 -0.000089586 -0.001295638 11 6 0.000420777 -0.001473529 -0.001190935 12 1 0.000062212 -0.000027967 -0.000084000 13 1 0.000188650 0.000045854 0.000293659 14 1 0.000095513 -0.000210194 -0.000058050 15 16 0.000678439 -0.001923254 0.000150321 16 8 0.000163087 0.004352107 0.002330618 17 1 -0.000033993 -0.000028593 -0.000164265 18 1 0.000072978 -0.000128466 -0.000164728 19 8 -0.003234393 0.000540898 0.001466808 ------------------------------------------------------------------- Cartesian Forces: Max 0.004352107 RMS 0.001091269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005362246 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 5.91603 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.078672 0.253493 -0.495699 2 6 0 2.123064 1.194579 -0.099750 3 6 0 0.881933 0.763456 0.377255 4 6 0 0.616737 -0.617306 0.505036 5 6 0 1.596637 -1.554304 0.153232 6 6 0 2.814890 -1.114923 -0.370015 7 1 0 -0.664117 1.671395 1.632485 8 1 0 4.029014 0.587207 -0.909234 9 1 0 2.334755 2.258886 -0.193668 10 6 0 -0.272650 1.701169 0.598899 11 6 0 -0.762804 -1.019328 0.859398 12 1 0 1.401368 -2.618973 0.263963 13 1 0 3.562066 -1.842610 -0.685227 14 1 0 -1.080526 -0.660252 1.855554 15 16 0 -1.802553 -0.276140 -0.479878 16 8 0 -3.181316 -0.503274 -0.066852 17 1 0 -0.052893 2.752225 0.325610 18 1 0 -0.925790 -2.109292 0.889044 19 8 0 -1.317464 1.347783 -0.320831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398429 0.000000 3 C 2.418217 1.397787 0.000000 4 C 2.796584 2.432635 1.411793 0.000000 5 C 2.426040 2.810246 2.435775 1.400691 0.000000 6 C 1.399265 2.425999 2.796971 2.417688 1.396776 7 H 4.532999 3.316078 2.188658 2.854800 4.207652 8 H 1.088819 2.157965 3.404444 3.885183 3.410478 9 H 2.160147 1.089212 2.161702 3.422316 3.899433 10 C 3.811203 2.546407 1.503826 2.484984 3.780339 11 C 4.267704 3.761594 2.473043 1.479976 2.520284 12 H 3.411964 3.898245 3.423956 2.163431 1.088077 13 H 2.159454 3.411456 3.886330 3.404858 2.156164 14 H 4.864386 4.186479 2.839640 2.169435 3.296124 15 S 4.909899 4.209273 3.003648 2.634277 3.686329 16 O 6.320131 5.569582 4.279232 3.842560 4.897136 17 H 4.089609 2.709609 2.198128 3.440107 4.614851 18 H 4.851389 4.603128 3.432560 2.180108 2.685529 19 O 4.533658 3.451026 2.380359 2.878327 4.139907 6 7 8 9 10 6 C 0.000000 7 H 4.886417 0.000000 8 H 2.159190 5.446217 0.000000 9 H 3.412363 3.559946 2.485369 0.000000 10 C 4.289764 1.105637 4.692514 2.781684 0.000000 11 C 3.784242 2.801320 5.354488 4.631469 2.776548 12 H 2.159199 4.954426 4.308191 4.987399 4.645229 13 H 1.089568 5.964951 2.484398 4.309315 5.377025 14 H 4.509340 2.379020 5.942021 4.938099 2.794308 15 S 4.694295 3.090471 5.910743 4.860616 2.722888 16 O 6.034941 3.735402 7.340819 6.170304 3.709870 17 H 4.864453 1.802695 4.782688 2.492768 1.108015 18 H 4.070219 3.861964 5.920725 5.557372 3.876905 19 O 4.810789 2.084954 5.432267 3.766295 1.436114 11 12 13 14 15 11 C 0.000000 12 H 2.756274 0.000000 13 H 4.665636 2.484414 0.000000 14 H 1.105536 3.539710 5.422840 0.000000 15 S 1.851234 4.038227 5.592417 2.474491 0.000000 16 O 2.640730 5.058322 6.902855 2.851948 1.457110 17 H 3.874728 5.564930 5.933146 3.878370 3.589027 18 H 1.102481 2.462958 4.763433 1.748657 2.450124 19 O 2.702555 4.844501 5.841336 2.970689 1.702273 16 17 18 19 16 O 0.000000 17 H 4.532034 0.000000 18 H 2.929237 4.971292 0.000000 19 O 2.639103 1.997369 3.683554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2205071 0.7339964 0.6050477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0937006120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000438 -0.000190 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733922116759E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.85D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000991990 0.000252769 0.001728345 2 6 -0.000187916 -0.000124135 -0.000453413 3 6 -0.000555485 -0.000408796 -0.001785432 4 6 0.000076077 -0.000548723 -0.001607520 5 6 0.000721503 -0.000211830 -0.000542245 6 6 0.001426924 0.000140586 0.001536948 7 1 0.000103185 0.000021838 -0.000066700 8 1 0.000106145 0.000045097 0.000311320 9 1 -0.000048116 -0.000007191 -0.000058579 10 6 -0.000326086 -0.000191343 -0.001112092 11 6 0.000360580 -0.001213261 -0.001183314 12 1 0.000073849 -0.000021773 -0.000071355 13 1 0.000172963 0.000049921 0.000268698 14 1 0.000085664 -0.000179071 -0.000064287 15 16 -0.000389109 -0.001271999 0.000170407 16 8 -0.000157683 0.003542559 0.002097222 17 1 -0.000025488 -0.000033733 -0.000138076 18 1 0.000059332 -0.000103591 -0.000161007 19 8 -0.002488329 0.000262679 0.001131080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003542559 RMS 0.000909681 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006372910 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26887 NET REACTION COORDINATE UP TO THIS POINT = 6.18489 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.085353 0.255094 -0.484910 2 6 0 2.122094 1.194109 -0.102488 3 6 0 0.878794 0.760747 0.366299 4 6 0 0.617289 -0.620699 0.494899 5 6 0 1.601448 -1.555677 0.150126 6 6 0 2.824377 -1.113797 -0.360144 7 1 0 -0.656886 1.672635 1.629275 8 1 0 4.039681 0.591126 -0.887297 9 1 0 2.331262 2.258812 -0.198068 10 6 0 -0.274189 1.699666 0.592043 11 6 0 -0.760540 -1.026757 0.851360 12 1 0 1.407355 -2.620772 0.258954 13 1 0 3.577248 -1.839823 -0.665477 14 1 0 -1.074369 -0.673482 1.851033 15 16 0 -1.804364 -0.278631 -0.479479 16 8 0 -3.183182 -0.487439 -0.056566 17 1 0 -0.054345 2.750003 0.315336 18 1 0 -0.921478 -2.117229 0.876186 19 8 0 -1.328403 1.348632 -0.316122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398522 0.000000 3 C 2.418500 1.397626 0.000000 4 C 2.796136 2.432044 1.411848 0.000000 5 C 2.425723 2.810019 2.436140 1.400579 0.000000 6 C 1.399119 2.426112 2.797664 2.417743 1.396849 7 H 4.525876 3.309187 2.187455 2.858271 4.208320 8 H 1.088841 2.157928 3.404627 3.884811 3.410276 9 H 2.160051 1.089256 2.161567 3.421913 3.899255 10 C 3.812236 2.545611 1.503962 2.487622 3.782931 11 C 4.268448 3.761868 2.473433 1.479987 2.520015 12 H 3.411688 3.898053 3.424262 2.163370 1.088092 13 H 2.159453 3.411623 3.887053 3.405010 2.156324 14 H 4.860264 4.185871 2.841882 2.168776 3.291102 15 S 4.918762 4.210482 2.999164 2.632646 3.691450 16 O 6.326876 5.565579 4.270414 3.842584 4.906785 17 H 4.089336 2.707816 2.197837 3.441652 4.616040 18 H 4.851308 4.602835 3.432741 2.180089 2.684709 19 O 4.550336 3.460556 2.383911 2.884743 4.151678 6 7 8 9 10 6 C 0.000000 7 H 4.882743 0.000000 8 H 2.159077 5.436961 0.000000 9 H 3.412319 3.551311 2.484937 0.000000 10 C 4.292243 1.105910 4.693271 2.779442 0.000000 11 C 3.785095 2.811159 5.355613 4.632008 2.781576 12 H 2.159215 4.957037 4.308053 4.987266 4.648089 13 H 1.089567 5.960800 2.484463 4.309265 5.379861 14 H 4.503710 2.393269 5.937272 4.939179 2.803065 15 S 4.704996 3.093701 5.922470 4.860165 2.720891 16 O 6.047748 3.726949 7.350046 6.162062 3.696804 17 H 4.865415 1.802834 4.782063 2.489171 1.108200 18 H 4.070236 3.873012 5.920993 5.557344 3.881804 19 O 4.828155 2.083382 5.451274 3.772998 1.435045 11 12 13 14 15 11 C 0.000000 12 H 2.755285 0.000000 13 H 4.666720 2.484530 0.000000 14 H 1.105729 3.533498 5.415784 0.000000 15 S 1.849431 4.043025 5.606573 2.473880 0.000000 16 O 2.642800 5.071854 6.921209 2.849673 1.457256 17 H 3.879427 5.566415 5.934388 3.888324 3.587049 18 H 1.102563 2.461300 4.763635 1.748744 2.449032 19 O 2.707021 4.855024 5.861204 2.974901 1.703293 16 17 18 19 16 O 0.000000 17 H 4.517628 0.000000 18 H 2.939651 4.975582 0.000000 19 O 2.622733 1.996448 3.687734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2296263 0.7325713 0.6034356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0504635129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000481 -0.000192 -0.000003 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738681196354E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000948159 0.000276333 0.001509150 2 6 -0.000055098 -0.000104570 -0.000382232 3 6 -0.000350702 -0.000380124 -0.001505203 4 6 0.000122873 -0.000495092 -0.001431947 5 6 0.000759957 -0.000149302 -0.000416777 6 6 0.001347528 0.000170996 0.001422061 7 1 0.000089225 0.000007010 -0.000061962 8 1 0.000091131 0.000044429 0.000268722 9 1 -0.000036186 -0.000006734 -0.000051468 10 6 -0.000185723 -0.000240668 -0.000949312 11 6 0.000296407 -0.001011923 -0.001193276 12 1 0.000079099 -0.000015996 -0.000056422 13 1 0.000154308 0.000052216 0.000247519 14 1 0.000076756 -0.000159614 -0.000070906 15 16 -0.001156558 -0.000756981 0.000198188 16 8 -0.000376760 0.002795271 0.001948785 17 1 -0.000017106 -0.000033962 -0.000113888 18 1 0.000048219 -0.000083554 -0.000162777 19 8 -0.001835528 0.000092266 0.000801745 ------------------------------------------------------------------- Cartesian Forces: Max 0.002795271 RMS 0.000777232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007324010 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26882 NET REACTION COORDINATE UP TO THIS POINT = 6.45372 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.092646 0.257025 -0.474049 2 6 0 2.121879 1.193731 -0.105013 3 6 0 0.876523 0.757904 0.355667 4 6 0 0.618147 -0.624136 0.484435 5 6 0 1.607080 -1.556848 0.147414 6 6 0 2.834586 -1.112337 -0.349654 7 1 0 -0.649760 1.672898 1.625729 8 1 0 4.050634 0.595420 -0.865630 9 1 0 2.328338 2.258852 -0.202242 10 6 0 -0.275053 1.697713 0.585279 11 6 0 -0.758392 -1.033957 0.842013 12 1 0 1.414451 -2.622401 0.254479 13 1 0 3.593182 -1.836662 -0.644683 14 1 0 -1.068131 -0.687214 1.845467 15 16 0 -1.808294 -0.280185 -0.478969 16 8 0 -3.186241 -0.473217 -0.045364 17 1 0 -0.055305 2.747467 0.305657 18 1 0 -0.917397 -2.124910 0.861143 19 8 0 -1.337581 1.348837 -0.312518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398569 0.000000 3 C 2.418782 1.397528 0.000000 4 C 2.796118 2.431728 1.411869 0.000000 5 C 2.425542 2.809702 2.436218 1.400544 0.000000 6 C 1.399007 2.426057 2.798087 2.417984 1.396939 7 H 4.518779 3.302582 2.186278 2.861207 4.208325 8 H 1.088848 2.157918 3.404842 3.884837 3.410201 9 H 2.159944 1.089294 2.161452 3.421681 3.898979 10 C 3.813024 2.544756 1.504024 2.489771 3.785012 11 C 4.269560 3.762368 2.473913 1.480093 2.520187 12 H 3.411478 3.897763 3.424334 2.163340 1.088105 13 H 2.159439 3.411636 3.887507 3.405284 2.156459 14 H 4.856316 4.185510 2.844213 2.167931 3.285788 15 S 4.930297 4.214087 2.997079 2.633261 3.699595 16 O 6.335727 5.564029 4.264098 3.844065 4.918063 17 H 4.088989 2.706081 2.197536 3.442848 4.616892 18 H 4.851473 4.602612 3.432822 2.179937 2.684229 19 O 4.565639 3.469147 2.387034 2.890092 4.162400 6 7 8 9 10 6 C 0.000000 7 H 4.878559 0.000000 8 H 2.159036 5.427847 0.000000 9 H 3.412174 3.543147 2.484631 0.000000 10 C 4.294221 1.106145 4.693799 2.777177 0.000000 11 C 3.786252 2.820119 5.357018 4.632598 2.785955 12 H 2.159179 4.958920 4.307955 4.987025 4.650509 13 H 1.089567 5.956034 2.484573 4.309155 5.382179 14 H 4.497831 2.406958 5.932702 4.940488 2.811569 15 S 4.718637 3.096205 5.936600 4.861585 2.719472 16 O 6.062296 3.719153 7.361194 6.156249 3.685873 17 H 4.866106 1.802960 4.781417 2.485651 1.108360 18 H 4.070468 3.883242 5.921425 5.557243 3.886020 19 O 4.844145 2.082045 5.468677 3.778790 1.434127 11 12 13 14 15 11 C 0.000000 12 H 2.754923 0.000000 13 H 4.668062 2.484501 0.000000 14 H 1.105933 3.526954 5.408319 0.000000 15 S 1.848096 4.050926 5.623702 2.473159 0.000000 16 O 2.645056 5.086774 6.941091 2.847355 1.457399 17 H 3.883449 5.567610 5.935389 3.897931 3.585427 18 H 1.102645 2.460296 4.764024 1.748881 2.447980 19 O 2.710371 4.864761 5.879640 2.979095 1.703816 16 17 18 19 16 O 0.000000 17 H 4.505417 0.000000 18 H 2.949152 4.979139 0.000000 19 O 2.609367 1.995630 3.690657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2394632 0.7306429 0.6015120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9879531189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000512 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742809737085E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000884834 0.000277403 0.001324887 2 6 0.000047248 -0.000085726 -0.000293377 3 6 -0.000200771 -0.000339122 -0.001269657 4 6 0.000144178 -0.000434772 -0.001290470 5 6 0.000749567 -0.000098708 -0.000318454 6 6 0.001238390 0.000180939 0.001309200 7 1 0.000074640 -0.000003350 -0.000056301 8 1 0.000078646 0.000041819 0.000231647 9 1 -0.000024340 -0.000005891 -0.000040025 10 6 -0.000085091 -0.000256447 -0.000815243 11 6 0.000239454 -0.000857478 -0.001202135 12 1 0.000078551 -0.000011128 -0.000043634 13 1 0.000134518 0.000052347 0.000227006 14 1 0.000068060 -0.000147373 -0.000077542 15 16 -0.001649916 -0.000365765 0.000204010 16 8 -0.000494656 0.002155462 0.001873052 17 1 -0.000010363 -0.000031336 -0.000093397 18 1 0.000039768 -0.000066790 -0.000166205 19 8 -0.001312720 -0.000004084 0.000496637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155462 RMS 0.000685407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008100575 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26884 NET REACTION COORDINATE UP TO THIS POINT = 6.72256 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.100286 0.259158 -0.463223 2 6 0 2.122399 1.193454 -0.107071 3 6 0 0.875030 0.755078 0.345549 4 6 0 0.619205 -0.627471 0.473771 5 6 0 1.613194 -1.557810 0.145072 6 6 0 2.845103 -1.110657 -0.338804 7 1 0 -0.643111 1.672291 1.621837 8 1 0 4.061596 0.599869 -0.844506 9 1 0 2.326194 2.258991 -0.205692 10 6 0 -0.275362 1.695481 0.578663 11 6 0 -0.756405 -1.040900 0.831427 12 1 0 1.422182 -2.623822 0.250551 13 1 0 3.609281 -1.833295 -0.623371 14 1 0 -1.062039 -0.701551 1.838893 15 16 0 -1.813993 -0.280847 -0.478419 16 8 0 -3.190106 -0.460909 -0.033055 17 1 0 -0.055819 2.744804 0.296738 18 1 0 -0.913555 -2.132314 0.843890 19 8 0 -1.344927 1.348591 -0.310289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398576 0.000000 3 C 2.419052 1.397486 0.000000 4 C 2.796397 2.431612 1.411854 0.000000 5 C 2.425456 2.809327 2.436089 1.400567 0.000000 6 C 1.398926 2.425887 2.798302 2.418340 1.397026 7 H 4.511922 3.296430 2.185164 2.863634 4.207766 8 H 1.088843 2.157925 3.405073 3.885136 3.410208 9 H 2.159831 1.089324 2.161364 3.421570 3.898637 10 C 3.813601 2.543918 1.504028 2.491457 3.786627 11 C 4.270871 3.763061 2.474509 1.480251 2.520571 12 H 3.411317 3.897409 3.424233 2.163335 1.088115 13 H 2.159417 3.411538 3.887751 3.405626 2.156562 14 H 4.852592 4.185507 2.846767 2.166939 3.280104 15 S 4.943882 4.219792 2.997150 2.635766 3.710119 16 O 6.346067 5.564630 4.259964 3.846487 4.930174 17 H 4.088640 2.704512 2.197242 3.443724 4.617477 18 H 4.851660 4.602399 3.432844 2.179654 2.683815 19 O 4.579320 3.476739 2.389684 2.894371 4.171930 6 7 8 9 10 6 C 0.000000 7 H 4.874069 0.000000 8 H 2.159049 5.419152 0.000000 9 H 3.411966 3.535654 2.484429 0.000000 10 C 4.295749 1.106340 4.694143 2.775040 0.000000 11 C 3.787501 2.828248 5.358546 4.633283 2.789816 12 H 2.159100 4.960085 4.307882 4.986708 4.652494 13 H 1.089565 5.950876 2.484709 4.309010 5.384013 14 H 4.491713 2.420276 5.928403 4.942192 2.820071 15 S 4.734474 3.097868 5.952497 4.864802 2.718580 16 O 6.077779 3.711656 7.373662 6.152822 3.676949 17 H 4.866605 1.803077 4.780825 2.482425 1.108495 18 H 4.070633 3.892732 5.921794 5.557082 3.889686 19 O 4.858504 2.080970 5.484202 3.783768 1.433366 11 12 13 14 15 11 C 0.000000 12 H 2.754869 0.000000 13 H 4.669426 2.484366 0.000000 14 H 1.106145 3.519845 5.400446 0.000000 15 S 1.847124 4.061251 5.642960 2.472318 0.000000 16 O 2.647002 5.102140 6.961579 2.844427 1.457552 17 H 3.886936 5.568552 5.936206 3.907440 3.584217 18 H 1.102740 2.459532 4.764275 1.749046 2.446880 19 O 2.712847 4.873551 5.896320 2.983636 1.703924 16 17 18 19 16 O 0.000000 17 H 4.495455 0.000000 18 H 2.957248 4.982105 0.000000 19 O 2.599198 1.994917 3.692548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2496407 0.7283643 0.5993750 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9111475445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746465981960E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.53D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.87D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000813103 0.000264105 0.001179074 2 6 0.000117147 -0.000068929 -0.000200293 3 6 -0.000098542 -0.000294526 -0.001072603 4 6 0.000150540 -0.000375396 -0.001167741 5 6 0.000706858 -0.000061127 -0.000250321 6 6 0.001115337 0.000177114 0.001195426 7 1 0.000059979 -0.000010042 -0.000050704 8 1 0.000068689 0.000038205 0.000201669 9 1 -0.000014318 -0.000004710 -0.000027482 10 6 -0.000023237 -0.000252570 -0.000711254 11 6 0.000192701 -0.000739086 -0.001198974 12 1 0.000073959 -0.000007391 -0.000034680 13 1 0.000115647 0.000050387 0.000206051 14 1 0.000059614 -0.000138806 -0.000083358 15 16 -0.001919318 -0.000088150 0.000187383 16 8 -0.000525878 0.001646959 0.001844652 17 1 -0.000005639 -0.000027525 -0.000077076 18 1 0.000033558 -0.000052459 -0.000168388 19 8 -0.000920200 -0.000056053 0.000228618 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919318 RMS 0.000621599 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008689292 at pt 36 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26892 NET REACTION COORDINATE UP TO THIS POINT = 6.99148 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.108033 0.261386 -0.452463 2 6 0 2.123542 1.193275 -0.108484 3 6 0 0.874158 0.752379 0.336078 4 6 0 0.620375 -0.630611 0.463074 5 6 0 1.619471 -1.558581 0.142991 6 6 0 2.855557 -1.108862 -0.327885 7 1 0 -0.637264 1.670985 1.617579 8 1 0 4.072367 0.604311 -0.823969 9 1 0 2.324867 2.259212 -0.208100 10 6 0 -0.275307 1.693112 0.572191 11 6 0 -0.754588 -1.047577 0.819804 12 1 0 1.430087 -2.625039 0.246993 13 1 0 3.625033 -1.829858 -0.602130 14 1 0 -1.056281 -0.716442 1.831422 15 16 0 -1.820994 -0.280757 -0.477903 16 8 0 -3.194333 -0.450470 -0.019542 17 1 0 -0.056008 2.742151 0.288582 18 1 0 -0.909940 -2.139422 0.824705 19 8 0 -1.350587 1.348037 -0.309565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398557 0.000000 3 C 2.419312 1.397493 0.000000 4 C 2.796840 2.431615 1.411805 0.000000 5 C 2.425420 2.808921 2.435839 1.400634 0.000000 6 C 1.398872 2.425658 2.798394 2.418756 1.397097 7 H 4.505474 3.290828 2.184142 2.865638 4.206823 8 H 1.088831 2.157942 3.405316 3.885584 3.410251 9 H 2.159716 1.089347 2.161304 3.421527 3.898255 10 C 3.814020 2.543154 1.503994 2.492758 3.787863 11 C 4.272223 3.763877 2.475206 1.480419 2.520983 12 H 3.411186 3.897020 3.424025 2.163347 1.088124 13 H 2.159396 3.411377 3.887866 3.405998 2.156635 14 H 4.849102 4.185873 2.849576 2.165853 3.274087 15 S 4.958818 4.227128 2.998963 2.639719 3.722250 16 O 6.357199 5.566831 4.257455 3.849333 4.942372 17 H 4.088337 2.703168 2.196965 3.444337 4.617870 18 H 4.851715 4.602143 3.432823 2.179254 2.683287 19 O 4.591353 3.483383 2.391893 2.897707 4.180249 6 7 8 9 10 6 C 0.000000 7 H 4.869515 0.000000 8 H 2.159094 5.411060 0.000000 9 H 3.411730 3.528928 2.484301 0.000000 10 C 4.296918 1.106498 4.694360 2.773126 0.000000 11 C 3.788679 2.835629 5.360057 4.634057 2.793278 12 H 2.158990 4.960672 4.307819 4.986346 4.654090 13 H 1.089559 5.945602 2.484854 4.308850 5.385444 14 H 4.485429 2.433334 5.924401 4.944323 2.828699 15 S 4.751673 3.098638 5.969490 4.869538 2.718089 16 O 6.093416 3.703962 7.386785 6.151382 3.669578 17 H 4.866985 1.803187 4.780336 2.479615 1.108606 18 H 4.070563 3.901564 5.921957 5.556855 3.892921 19 O 4.871174 2.080147 5.497833 3.788073 1.432759 11 12 13 14 15 11 C 0.000000 12 H 2.754869 0.000000 13 H 4.670646 2.484171 0.000000 14 H 1.106363 3.512148 5.392270 0.000000 15 S 1.846424 4.073164 5.663423 2.471353 0.000000 16 O 2.648282 5.117133 6.981824 2.840436 1.457723 17 H 3.890019 5.569285 5.936893 3.916984 3.583385 18 H 1.102852 2.458720 4.764207 1.749218 2.445698 19 O 2.714712 4.881315 5.911126 2.988732 1.703699 16 17 18 19 16 O 0.000000 17 H 4.487410 0.000000 18 H 2.963741 4.984614 0.000000 19 O 2.591937 1.994309 3.693657 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2598430 0.7258957 0.5971323 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8261944354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749766506608E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.20D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.94D-08 Max=1.93D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000739726 0.000245024 0.001066948 2 6 0.000158915 -0.000054082 -0.000111053 3 6 -0.000033574 -0.000252339 -0.000908874 4 6 0.000147411 -0.000321713 -0.001058696 5 6 0.000646869 -0.000035029 -0.000209481 6 6 0.000990613 0.000166717 0.001082420 7 1 0.000046082 -0.000013918 -0.000045992 8 1 0.000060485 0.000034370 0.000178502 9 1 -0.000006696 -0.000003362 -0.000015372 10 6 0.000008077 -0.000238613 -0.000633600 11 6 0.000155663 -0.000647934 -0.001179457 12 1 0.000067237 -0.000004735 -0.000029580 13 1 0.000098941 0.000046917 0.000184946 14 1 0.000051811 -0.000131753 -0.000087563 15 16 -0.002027593 0.000091570 0.000160696 16 8 -0.000494901 0.001268715 0.001836024 17 1 -0.000002726 -0.000023644 -0.000064627 18 1 0.000029050 -0.000040330 -0.000167916 19 8 -0.000635390 -0.000085860 0.000002676 ------------------------------------------------------------------- Cartesian Forces: Max 0.002027593 RMS 0.000574290 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009175060 at pt 36 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 7.26050 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.115706 0.263645 -0.441741 2 6 0 2.125159 1.193191 -0.109146 3 6 0 0.873731 0.749860 0.327312 4 6 0 0.621589 -0.633521 0.452473 5 6 0 1.625669 -1.559194 0.141020 6 6 0 2.865688 -1.107020 -0.317135 7 1 0 -0.632432 1.669171 1.612933 8 1 0 4.082822 0.608670 -0.803912 9 1 0 2.324278 2.259511 -0.209286 10 6 0 -0.275078 1.690703 0.565817 11 6 0 -0.752930 -1.054008 0.807403 12 1 0 1.437823 -2.626076 0.243535 13 1 0 3.640098 -1.826433 -0.581436 14 1 0 -1.050952 -0.731771 1.823217 15 16 0 -1.828855 -0.280109 -0.477462 16 8 0 -3.198547 -0.441600 -0.004837 17 1 0 -0.056010 2.739579 0.281080 18 1 0 -0.906525 -2.146234 0.804007 19 8 0 -1.354800 1.347251 -0.310360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398520 0.000000 3 C 2.419566 1.397537 0.000000 4 C 2.797346 2.431669 1.411730 0.000000 5 C 2.425400 2.808504 2.435538 1.400732 0.000000 6 C 1.398841 2.425410 2.798429 2.419190 1.397146 7 H 4.499525 3.285790 2.183227 2.867337 4.205697 8 H 1.088817 2.157964 3.405564 3.886087 3.410298 9 H 2.159601 1.089365 2.161267 3.421507 3.897856 10 C 3.814326 2.542485 1.503939 2.493767 3.788815 11 C 4.273513 3.764752 2.475975 1.480570 2.521311 12 H 3.411068 3.896616 3.423764 2.163370 1.088133 13 H 2.159381 3.411191 3.887916 3.406377 2.156684 14 H 4.845816 4.186548 2.852607 2.164714 3.267830 15 S 4.974497 4.235622 3.002077 2.644684 3.735279 16 O 6.368520 5.570033 4.255978 3.852195 4.954124 17 H 4.088092 2.702053 2.196711 3.444752 4.618128 18 H 4.851571 4.601816 3.432769 2.178762 2.682567 19 O 4.601835 3.489174 2.393711 2.900256 4.187405 6 7 8 9 10 6 C 0.000000 7 H 4.865104 0.000000 8 H 2.159156 5.403649 0.000000 9 H 3.411493 3.522942 2.484216 0.000000 10 C 4.297821 1.106624 4.694490 2.771458 0.000000 11 C 3.789696 2.842376 5.361467 4.634898 2.796452 12 H 2.158862 4.960882 4.307754 4.985962 4.655370 13 H 1.089551 5.940455 2.485000 4.308691 5.386560 14 H 4.479062 2.446201 5.920661 4.946819 2.837501 15 S 4.769509 3.098527 5.987021 4.875459 2.717858 16 O 6.108622 3.695603 7.399994 6.151374 3.663200 17 H 4.867289 1.803293 4.779949 2.477236 1.108696 18 H 4.070198 3.909834 5.921864 5.556567 3.895836 19 O 4.882214 2.079544 5.509703 3.791841 1.432287 11 12 13 14 15 11 C 0.000000 12 H 2.754767 0.000000 13 H 4.671639 2.483953 0.000000 14 H 1.106585 3.503968 5.383920 0.000000 15 S 1.845918 4.085900 5.684309 2.470274 0.000000 16 O 2.648739 5.131233 7.001235 2.835162 1.457913 17 H 3.892815 5.569847 5.937475 3.926622 3.582859 18 H 1.102978 2.457711 4.763769 1.749387 2.444437 19 O 2.716190 4.888034 5.924083 2.994462 1.703218 16 17 18 19 16 O 0.000000 17 H 4.480757 0.000000 18 H 2.968732 4.986781 0.000000 19 O 2.587032 1.993799 3.694211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2698632 0.7233692 0.5948751 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7387523969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752789358315E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000668677 0.000225889 0.000980449 2 6 0.000179513 -0.000040722 -0.000029706 3 6 0.000005291 -0.000215340 -0.000772812 4 6 0.000138435 -0.000275633 -0.000961585 5 6 0.000580926 -0.000017492 -0.000190017 6 6 0.000872074 0.000154869 0.000972951 7 1 0.000033541 -0.000015791 -0.000042482 8 1 0.000053337 0.000030806 0.000160861 9 1 -0.000001340 -0.000002031 -0.000004318 10 6 0.000018816 -0.000220698 -0.000576210 11 6 0.000126718 -0.000576967 -0.001144194 12 1 0.000059862 -0.000002929 -0.000027581 13 1 0.000084703 0.000042726 0.000164419 14 1 0.000045002 -0.000125192 -0.000089830 15 16 -0.002032545 0.000193655 0.000136041 16 8 -0.000427821 0.001002554 0.001826817 17 1 -0.000001206 -0.000020246 -0.000055372 18 1 0.000025765 -0.000030336 -0.000164641 19 8 -0.000429748 -0.000107121 -0.000182791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032545 RMS 0.000535990 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009653592 at pt 36 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 7.52960 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.123186 0.265916 -0.431013 2 6 0 2.127106 1.193204 -0.109008 3 6 0 0.873600 0.747533 0.319254 4 6 0 0.622797 -0.636206 0.442047 5 6 0 1.631633 -1.559678 0.139010 6 6 0 2.875347 -1.105160 -0.306727 7 1 0 -0.628721 1.667018 1.607883 8 1 0 4.092899 0.612939 -0.784176 9 1 0 2.324300 2.259893 -0.209170 10 6 0 -0.274822 1.688307 0.559485 11 6 0 -0.751412 -1.060229 0.794474 12 1 0 1.445182 -2.626967 0.239908 13 1 0 3.654300 -1.823046 -0.561615 14 1 0 -1.046063 -0.747412 1.814454 15 16 0 -1.837225 -0.279102 -0.477095 16 8 0 -3.202491 -0.433897 0.010963 17 1 0 -0.055941 2.737115 0.274075 18 1 0 -0.903269 -2.152771 0.782231 19 8 0 -1.357805 1.346250 -0.312616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398472 0.000000 3 C 2.419812 1.397608 0.000000 4 C 2.797857 2.431737 1.411635 0.000000 5 C 2.425377 2.808089 2.435226 1.400850 0.000000 6 C 1.398828 2.425167 2.798448 2.419620 1.397173 7 H 4.494106 3.281280 2.182427 2.868852 4.204564 8 H 1.088803 2.157985 3.405812 3.886591 3.410332 9 H 2.159486 1.089378 2.161248 3.421489 3.897453 10 C 3.814543 2.541902 1.503875 2.494569 3.789561 11 C 4.274691 3.765647 2.476792 1.480692 2.521504 12 H 3.410954 3.896212 3.423486 2.163402 1.088141 13 H 2.159375 3.411002 3.887943 3.406748 2.156715 14 H 4.842685 4.187445 2.855800 2.163553 3.261433 15 S 4.990476 4.244890 3.006114 2.650294 3.748658 16 O 6.379598 5.573729 4.255037 3.854814 4.965131 17 H 4.087887 2.701131 2.196479 3.445024 4.618287 18 H 4.851222 4.601416 3.432693 2.178204 2.681645 19 O 4.610902 3.494207 2.395180 2.902142 4.193461 6 7 8 9 10 6 C 0.000000 7 H 4.860987 0.000000 8 H 2.159225 5.396918 0.000000 9 H 3.411269 3.517601 2.484157 0.000000 10 C 4.298528 1.106723 4.694553 2.770013 0.000000 11 C 3.790519 2.848607 5.362739 4.635786 2.799430 12 H 2.158721 4.960922 4.307684 4.985572 4.656408 13 H 1.089539 5.935616 2.485141 4.308540 5.387436 14 H 4.472678 2.458927 5.917124 4.949574 2.846487 15 S 4.787455 3.097579 6.004698 4.882271 2.717775 16 O 6.123041 3.686230 7.412882 6.152266 3.657304 17 H 4.867530 1.803394 4.779633 2.475239 1.108768 18 H 4.069552 3.917636 5.921526 5.556229 3.898518 19 O 4.891729 2.079128 5.519989 3.795173 1.431927 11 12 13 14 15 11 C 0.000000 12 H 2.754494 0.000000 13 H 4.672383 2.483733 0.000000 14 H 1.106812 3.495458 5.375510 0.000000 15 S 1.845545 4.098873 5.705064 2.469098 0.000000 16 O 2.648390 5.144204 7.019484 2.828613 1.458119 17 H 3.895422 5.570271 5.937957 3.936374 3.582567 18 H 1.103114 2.456460 4.762990 1.749545 2.443115 19 O 2.717443 4.893717 5.935287 3.000838 1.702546 16 17 18 19 16 O 0.000000 17 H 4.474966 0.000000 18 H 2.972508 4.988705 0.000000 19 O 2.583891 1.993379 3.694380 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2795921 0.7208757 0.5926679 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6530658022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755585264979E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.17D-08 Max=8.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000602173 0.000209332 0.000911860 2 6 0.000185729 -0.000028555 0.000042184 3 6 0.000027260 -0.000184121 -0.000658921 4 6 0.000126399 -0.000237067 -0.000875146 5 6 0.000516195 -0.000005708 -0.000185422 6 6 0.000763762 0.000144217 0.000869209 7 1 0.000022585 -0.000016354 -0.000040086 8 1 0.000046862 0.000027714 0.000147265 9 1 0.000002170 -0.000000833 0.000005482 10 6 0.000017327 -0.000202407 -0.000533072 11 6 0.000104121 -0.000520710 -0.001096499 12 1 0.000052735 -0.000001680 -0.000027733 13 1 0.000072744 0.000038437 0.000145063 14 1 0.000039313 -0.000118764 -0.000090297 15 16 -0.001977461 0.000239007 0.000119880 16 8 -0.000345503 0.000823918 0.001806464 17 1 -0.000000650 -0.000017485 -0.000048553 18 1 0.000023328 -0.000022295 -0.000159075 19 8 -0.000279090 -0.000126645 -0.000332604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977461 RMS 0.000502822 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010184794 at pt 71 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 7.79874 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.130408 0.268204 -0.420238 2 6 0 2.129268 1.193317 -0.108058 3 6 0 0.873654 0.745391 0.311881 4 6 0 0.623968 -0.638688 0.431838 5 6 0 1.637282 -1.560056 0.136836 6 6 0 2.884462 -1.103288 -0.296774 7 1 0 -0.626161 1.664661 1.602423 8 1 0 4.102572 0.617143 -0.764619 9 1 0 2.324797 2.260369 -0.207730 10 6 0 -0.274641 1.685951 0.553146 11 6 0 -0.750011 -1.066280 0.781231 12 1 0 1.452067 -2.627741 0.235891 13 1 0 3.667574 -1.819697 -0.542870 14 1 0 -1.041575 -0.763258 1.805296 15 16 0 -1.845861 -0.277907 -0.476776 16 8 0 -3.206016 -0.426959 0.027714 17 1 0 -0.055888 2.734757 0.267415 18 1 0 -0.900132 -2.159064 0.759757 19 8 0 -1.359795 1.345015 -0.316249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398417 0.000000 3 C 2.420051 1.397696 0.000000 4 C 2.798344 2.431802 1.411527 0.000000 5 C 2.425344 2.807683 2.434924 1.400982 0.000000 6 C 1.398829 2.424938 2.798468 2.420034 1.397180 7 H 4.489216 3.277240 2.181742 2.870280 4.203560 8 H 1.088788 2.158003 3.406055 3.887070 3.410348 9 H 2.159373 1.089388 2.161244 3.421462 3.897057 10 C 3.814687 2.541388 1.503809 2.495227 3.790161 11 C 4.275749 3.766545 2.477645 1.480786 2.521553 12 H 3.410840 3.895816 3.423208 2.163440 1.088149 13 H 2.159379 3.410821 3.887964 3.407107 2.156734 14 H 4.839665 4.188479 2.859092 2.162391 3.254984 15 S 5.006464 4.254656 3.010793 2.656274 3.762008 16 O 6.390163 5.577543 4.254276 3.857061 4.975274 17 H 4.087692 2.700356 2.196270 3.445196 4.618365 18 H 4.850698 4.600959 3.432604 2.177603 2.680543 19 O 4.618686 3.498559 2.396328 2.903451 4.198475 6 7 8 9 10 6 C 0.000000 7 H 4.857259 0.000000 8 H 2.159295 5.390835 0.000000 9 H 3.411062 3.512788 2.484109 0.000000 10 C 4.299086 1.106799 4.694555 2.768748 0.000000 11 C 3.791155 2.854423 5.363873 4.636711 2.802280 12 H 2.158574 4.960963 4.307606 4.985186 4.657264 13 H 1.089527 5.931205 2.485274 4.308399 5.388123 14 H 4.466328 2.471541 5.913732 4.952480 2.855642 15 S 4.805164 3.095853 6.022277 4.889747 2.717758 16 O 6.136500 3.675627 7.425187 6.153622 3.651497 17 H 4.867705 1.803487 4.779348 2.473553 1.108824 18 H 4.068670 3.925050 5.920988 5.555861 3.901034 19 O 4.899825 2.078868 5.528859 3.798140 1.431658 11 12 13 14 15 11 C 0.000000 12 H 2.754034 0.000000 13 H 4.672894 2.483521 0.000000 14 H 1.107041 3.486772 5.367125 0.000000 15 S 1.845264 4.111683 5.725333 2.467851 0.000000 16 O 2.647354 5.156018 7.036443 2.820939 1.458338 17 H 3.897909 5.570575 5.938331 3.946235 3.582453 18 H 1.103257 2.454982 4.761927 1.749695 2.441755 19 O 2.718573 4.898389 5.944846 3.007828 1.701736 16 17 18 19 16 O 0.000000 17 H 4.469588 0.000000 18 H 2.975429 4.990455 0.000000 19 O 2.582002 1.993043 3.694272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889847 0.7184695 0.5905508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5718812004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758188399723E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.56D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000541202 0.000195885 0.000855268 2 6 0.000182848 -0.000017457 0.000104376 3 6 0.000038836 -0.000158262 -0.000562659 4 6 0.000113221 -0.000205027 -0.000798127 5 6 0.000456470 0.000002424 -0.000189980 6 6 0.000667157 0.000135632 0.000772576 7 1 0.000013219 -0.000016128 -0.000038551 8 1 0.000040926 0.000025102 0.000136462 9 1 0.000004286 0.000000161 0.000014003 10 6 0.000009330 -0.000185543 -0.000499463 11 6 0.000086340 -0.000475107 -0.001040513 12 1 0.000046297 -0.000000754 -0.000029180 13 1 0.000062738 0.000034410 0.000127211 14 1 0.000034689 -0.000112399 -0.000089326 15 16 -0.001890820 0.000246133 0.000113493 16 8 -0.000261263 0.000709066 0.001771960 17 1 -0.000000716 -0.000015324 -0.000043486 18 1 0.000021462 -0.000015920 -0.000151934 19 8 -0.000166219 -0.000146891 -0.000452130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890820 RMS 0.000473051 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010783943 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 8.06792 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.137336 0.270524 -0.409393 2 6 0 2.131555 1.193534 -0.106310 3 6 0 0.873813 0.743413 0.305164 4 6 0 0.625080 -0.640996 0.421867 5 6 0 1.642583 -1.560343 0.134411 6 6 0 2.893013 -1.101396 -0.287346 7 1 0 -0.624737 1.662193 1.596558 8 1 0 4.111832 0.621320 -0.745143 9 1 0 2.325652 2.260949 -0.204979 10 6 0 -0.274597 1.683639 0.546764 11 6 0 -0.748709 -1.072197 0.767847 12 1 0 1.458449 -2.628419 0.231325 13 1 0 3.679922 -1.816370 -0.525316 14 1 0 -1.037431 -0.779219 1.795881 15 16 0 -1.854599 -0.276662 -0.476470 16 8 0 -3.209052 -0.420447 0.045253 17 1 0 -0.055913 2.732491 0.260979 18 1 0 -0.897079 -2.165140 0.736895 19 8 0 -1.360922 1.343514 -0.321160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398357 0.000000 3 C 2.420279 1.397796 0.000000 4 C 2.798801 2.431859 1.411410 0.000000 5 C 2.425300 2.807290 2.434637 1.401122 0.000000 6 C 1.398840 2.424727 2.798492 2.420428 1.397171 7 H 4.484838 3.273614 2.181172 2.871693 4.202780 8 H 1.088775 2.158016 3.406291 3.887518 3.410346 9 H 2.159261 1.089396 2.161249 3.421427 3.896671 10 C 3.814763 2.540921 1.503743 2.495786 3.790651 11 C 4.276697 3.767441 2.478527 1.480856 2.521470 12 H 3.410725 3.895433 3.422938 2.163484 1.088156 13 H 2.159389 3.410649 3.887985 3.407450 2.156742 14 H 4.836721 4.189578 2.862430 2.161241 3.248556 15 S 5.022282 4.264730 3.015914 2.662434 3.775089 16 O 6.400061 5.581217 4.253459 3.858892 4.984544 17 H 4.087483 2.699686 2.196081 3.445294 4.618369 18 H 4.850044 4.600468 3.432511 2.176976 2.679300 19 O 4.625302 3.502292 2.397175 2.904234 4.202497 6 7 8 9 10 6 C 0.000000 7 H 4.853977 0.000000 8 H 2.159363 5.385357 0.000000 9 H 3.410872 3.508396 2.484069 0.000000 10 C 4.299526 1.106854 4.694498 2.767616 0.000000 11 C 3.791626 2.859899 5.364886 4.637666 2.805048 12 H 2.158424 4.961137 4.307521 4.984809 4.657982 13 H 1.089514 5.927296 2.485398 4.308270 5.388658 14 H 4.460048 2.484057 5.910434 4.955441 2.864940 15 S 4.822424 3.093407 6.039607 4.897722 2.717756 16 O 6.148944 3.663689 7.436756 6.155115 3.645506 17 H 4.867804 1.803571 4.779061 2.472109 1.108866 18 H 4.067606 3.932133 5.920303 5.555482 3.903426 19 O 4.906597 2.078742 5.536458 3.800791 1.431460 11 12 13 14 15 11 C 0.000000 12 H 2.753404 0.000000 13 H 4.673204 2.483318 0.000000 14 H 1.107272 3.478045 5.358829 0.000000 15 S 1.845045 4.124079 5.744911 2.466558 0.000000 16 O 2.645790 5.166753 7.052099 2.812357 1.458565 17 H 3.900324 5.570774 5.938590 3.956186 3.582472 18 H 1.103402 2.453312 4.760646 1.749836 2.440378 19 O 2.719632 4.902076 5.952869 3.015379 1.700826 16 17 18 19 16 O 0.000000 17 H 4.464284 0.000000 18 H 2.977842 4.992078 0.000000 19 O 2.580969 1.992784 3.693953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2980295 0.7161791 0.5885466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4967739105 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000404 -0.000205 -0.000122 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760623556395E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.77D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.76D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000486010 0.000184995 0.000806598 2 6 0.000174443 -0.000007481 0.000157195 3 6 0.000044115 -0.000136921 -0.000480638 4 6 0.000100154 -0.000178393 -0.000729336 5 6 0.000403178 0.000008220 -0.000199212 6 6 0.000582281 0.000129132 0.000683785 7 1 0.000005329 -0.000015475 -0.000037639 8 1 0.000035474 0.000022885 0.000127540 9 1 0.000005395 0.000000931 0.000021298 10 6 -0.000001621 -0.000170759 -0.000472105 11 6 0.000072126 -0.000437259 -0.000980177 12 1 0.000040707 0.000000027 -0.000031237 13 1 0.000054378 0.000030786 0.000110999 14 1 0.000030960 -0.000106153 -0.000087309 15 16 -0.001789738 0.000229723 0.000115134 16 8 -0.000182020 0.000638295 0.001724602 17 1 -0.000001149 -0.000013668 -0.000039653 18 1 0.000019977 -0.000010903 -0.000143893 19 8 -0.000079997 -0.000167981 -0.000545951 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789738 RMS 0.000445938 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 15 Maximum DWI gradient std dev = 0.011432308 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 8.33712 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.143952 0.272889 -0.398473 2 6 0 2.133902 1.193857 -0.103790 3 6 0 0.874027 0.741581 0.299067 4 6 0 0.626124 -0.643154 0.412145 5 6 0 1.647533 -1.560550 0.131679 6 6 0 2.901008 -1.099476 -0.278484 7 1 0 -0.624405 1.659683 1.590303 8 1 0 4.120678 0.625500 -0.725691 9 1 0 2.326764 2.261639 -0.200960 10 6 0 -0.274729 1.681371 0.540319 11 6 0 -0.747491 -1.078006 0.754453 12 1 0 1.464341 -2.629017 0.226116 13 1 0 3.691377 -1.813049 -0.509010 14 1 0 -1.033571 -0.795225 1.786323 15 16 0 -1.863333 -0.275464 -0.476144 16 8 0 -3.211568 -0.414096 0.063422 17 1 0 -0.056060 2.730296 0.254674 18 1 0 -0.894081 -2.171021 0.713879 19 8 0 -1.361305 1.341719 -0.327246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398292 0.000000 3 C 2.420494 1.397903 0.000000 4 C 2.799231 2.431911 1.411288 0.000000 5 C 2.425248 2.806912 2.434366 1.401269 0.000000 6 C 1.398858 2.424530 2.798519 2.420805 1.397148 7 H 4.480953 3.270352 2.180711 2.873140 4.202283 8 H 1.088761 2.158025 3.406516 3.887938 3.410330 9 H 2.159152 1.089402 2.161260 3.421388 3.896297 10 C 3.814778 2.540482 1.503678 2.496273 3.791059 11 C 4.277556 3.768338 2.479435 1.480908 2.521276 12 H 3.410610 3.895063 3.422678 2.163532 1.088164 13 H 2.159405 3.410486 3.888006 3.407780 2.156743 14 H 4.833829 4.190687 2.865769 2.160111 3.242204 15 S 5.037819 4.274978 3.021337 2.668642 3.787753 16 O 6.409207 5.584579 4.252436 3.860305 4.992983 17 H 4.087239 2.699088 2.195910 3.445335 4.618302 18 H 4.849302 4.599964 3.432423 2.176337 2.677953 19 O 4.630854 3.505463 2.397737 2.904529 4.205577 6 7 8 9 10 6 C 0.000000 7 H 4.851171 0.000000 8 H 2.159429 5.380444 0.000000 9 H 3.410698 3.504336 2.484034 0.000000 10 C 4.299867 1.106892 4.694385 2.766581 0.000000 11 C 3.791960 2.865089 5.365802 4.638651 2.807761 12 H 2.158270 4.961533 4.307430 4.984444 4.658598 13 H 1.089501 5.923931 2.485513 4.308149 5.389069 14 H 4.453865 2.496480 5.907196 4.958383 2.874351 15 S 4.839113 3.090297 6.056600 4.906070 2.717732 16 O 6.160376 3.650388 7.447503 6.156507 3.639153 17 H 4.867819 1.803645 4.778747 2.470848 1.108897 18 H 4.066410 3.938926 5.919519 5.555110 3.905720 19 O 4.912140 2.078729 5.542912 3.803163 1.431322 11 12 13 14 15 11 C 0.000000 12 H 2.752630 0.000000 13 H 4.673348 2.483124 0.000000 14 H 1.107503 3.469381 5.350669 0.000000 15 S 1.844870 4.135915 5.763684 2.465241 0.000000 16 O 2.643857 5.176531 7.066499 2.803091 1.458797 17 H 3.902694 5.570877 5.938728 3.966204 3.582587 18 H 1.103547 2.451494 4.759204 1.749974 2.439004 19 O 2.720645 4.904817 5.959463 3.023427 1.699848 16 17 18 19 16 O 0.000000 17 H 4.458813 0.000000 18 H 2.980039 4.993602 0.000000 19 O 2.580500 1.992597 3.693451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067289 0.7140173 0.5866667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4285288941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762910088717E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000436312 0.000175880 0.000763277 2 6 0.000162868 0.000001263 0.000201144 3 6 0.000045541 -0.000119331 -0.000410448 4 6 0.000087816 -0.000156110 -0.000667768 5 6 0.000356572 0.000012485 -0.000209966 6 6 0.000508389 0.000124252 0.000603232 7 1 -0.000001211 -0.000014607 -0.000037156 8 1 0.000030503 0.000020965 0.000119883 9 1 0.000005786 0.000001452 0.000027419 10 6 -0.000013483 -0.000158087 -0.000448898 11 6 0.000060561 -0.000405183 -0.000918667 12 1 0.000035954 0.000000750 -0.000033431 13 1 0.000047382 0.000027611 0.000096466 14 1 0.000027944 -0.000100100 -0.000084607 15 16 -0.001684033 0.000200710 0.000122172 16 8 -0.000110464 0.000596436 0.001667264 17 1 -0.000001782 -0.000012411 -0.000036680 18 1 0.000018741 -0.000006958 -0.000135497 19 8 -0.000013398 -0.000189016 -0.000617739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684033 RMS 0.000421126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012110947 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26921 NET REACTION COORDINATE UP TO THIS POINT = 8.60632 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.150250 0.275307 -0.387483 2 6 0 2.136257 1.194281 -0.100542 3 6 0 0.874258 0.739874 0.293556 4 6 0 0.627093 -0.645184 0.402678 5 6 0 1.652141 -1.560684 0.128615 6 6 0 2.908468 -1.097521 -0.270202 7 1 0 -0.625101 1.657176 1.583680 8 1 0 4.129112 0.629704 -0.706239 9 1 0 2.328048 2.262439 -0.195736 10 6 0 -0.275054 1.679140 0.533803 11 6 0 -0.746344 -1.083730 0.741145 12 1 0 1.469774 -2.629546 0.220223 13 1 0 3.701993 -1.809725 -0.493961 14 1 0 -1.029946 -0.811222 1.776705 15 16 0 -1.871992 -0.274377 -0.475772 16 8 0 -3.213560 -0.407716 0.082073 17 1 0 -0.056354 2.728155 0.248432 18 1 0 -0.891120 -2.176727 0.690882 19 8 0 -1.361044 1.339607 -0.334394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398224 0.000000 3 C 2.420698 1.398013 0.000000 4 C 2.799639 2.431962 1.411164 0.000000 5 C 2.425191 2.806548 2.434107 1.401419 0.000000 6 C 1.398882 2.424346 2.798545 2.421166 1.397115 7 H 4.477535 3.267411 2.180353 2.874651 4.202103 8 H 1.088749 2.158028 3.406729 3.888338 3.410303 9 H 2.159045 1.089406 2.161276 3.421347 3.895937 10 C 3.814737 2.540059 1.503614 2.496707 3.791401 11 C 4.278344 3.769239 2.480367 1.480950 2.520994 12 H 3.410495 3.894707 3.422428 2.163583 1.088171 13 H 2.159425 3.410331 3.888023 3.408097 2.156737 14 H 4.830972 4.191771 2.869081 2.159004 3.235967 15 S 5.053006 4.285303 3.026956 2.674809 3.799919 16 O 6.417561 5.587512 4.251111 3.861321 5.000656 17 H 4.086950 2.698536 2.195754 3.445332 4.618166 18 H 4.848507 4.599463 3.432345 2.175697 2.676534 19 O 4.635442 3.508122 2.398035 2.904369 4.207773 6 7 8 9 10 6 C 0.000000 7 H 4.848850 0.000000 8 H 2.159493 5.376055 0.000000 9 H 3.410537 3.500536 2.484002 0.000000 10 C 4.300126 1.106914 4.694219 2.765611 0.000000 11 C 3.792185 2.870040 5.366642 4.639663 2.810437 12 H 2.158114 4.962208 4.307334 4.984092 4.659134 13 H 1.089488 5.921126 2.485620 4.308036 5.389376 14 H 4.447797 2.508815 5.903995 4.961254 2.883847 15 S 4.855165 3.086581 6.073198 4.914691 2.717661 16 O 6.170831 3.635757 7.457380 6.157623 3.632334 17 H 4.867746 1.803706 4.778391 2.469726 1.108918 18 H 4.065124 3.945462 5.918677 5.554757 3.907931 19 O 4.916548 2.078815 5.548337 3.805291 1.431231 11 12 13 14 15 11 C 0.000000 12 H 2.751743 0.000000 13 H 4.673356 2.482936 0.000000 14 H 1.107734 3.460857 5.342675 0.000000 15 S 1.844728 4.147123 5.781603 2.463919 0.000000 16 O 2.641690 5.185483 7.079712 2.793343 1.459032 17 H 3.905038 5.570891 5.938743 3.976267 3.582766 18 H 1.103689 2.449568 4.757650 1.750110 2.437648 19 O 2.721617 4.906659 5.964737 3.031902 1.698823 16 17 18 19 16 O 0.000000 17 H 4.453012 0.000000 18 H 2.982244 4.995044 0.000000 19 O 2.580388 1.992478 3.692780 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3150893 0.7119879 0.5849155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3674279621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000121 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765063784671E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391654 0.000167801 0.000723714 2 6 0.000149580 0.000008647 0.000236752 3 6 0.000044543 -0.000104805 -0.000350387 4 6 0.000076526 -0.000137365 -0.000612556 5 6 0.000316235 0.000015688 -0.000220157 6 6 0.000444423 0.000120477 0.000531029 7 1 -0.000006529 -0.000013642 -0.000036960 8 1 0.000025996 0.000019256 0.000113098 9 1 0.000005675 0.000001726 0.000032430 10 6 -0.000025077 -0.000147245 -0.000428549 11 6 0.000050954 -0.000377516 -0.000858342 12 1 0.000031955 0.000001461 -0.000035451 13 1 0.000041511 0.000024870 0.000083591 14 1 0.000025473 -0.000094312 -0.000081512 15 16 -0.001579080 0.000166631 0.000132165 16 8 -0.000046992 0.000572467 0.001602939 17 1 -0.000002494 -0.000011454 -0.000034327 18 1 0.000017667 -0.000003840 -0.000127141 19 8 0.000037982 -0.000208845 -0.000670335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602939 RMS 0.000398345 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012803199 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 8.87554 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.156230 0.277782 -0.376436 2 6 0 2.138581 1.194800 -0.096618 3 6 0 0.874479 0.738275 0.288588 4 6 0 0.627987 -0.647106 0.393465 5 6 0 1.656431 -1.560752 0.125219 6 6 0 2.915424 -1.095527 -0.262494 7 1 0 -0.626741 1.654711 1.576718 8 1 0 4.137137 0.633943 -0.686786 9 1 0 2.329435 2.263342 -0.189393 10 6 0 -0.275577 1.676942 0.527211 11 6 0 -0.745261 -1.089382 0.727987 12 1 0 1.474792 -2.630013 0.213652 13 1 0 3.711831 -1.806388 -0.480142 14 1 0 -1.026515 -0.827175 1.767086 15 16 0 -1.880530 -0.273437 -0.475336 16 8 0 -3.215032 -0.401180 0.101079 17 1 0 -0.056809 2.726053 0.242199 18 1 0 -0.888186 -2.182273 0.668019 19 8 0 -1.360228 1.337172 -0.342485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398152 0.000000 3 C 2.420888 1.398125 0.000000 4 C 2.800032 2.432015 1.411042 0.000000 5 C 2.425131 2.806198 2.433858 1.401571 0.000000 6 C 1.398910 2.424170 2.798567 2.421514 1.397075 7 H 4.474553 3.264748 2.180092 2.876247 4.202253 8 H 1.088736 2.158028 3.406931 3.888723 3.410270 9 H 2.158941 1.089410 2.161294 3.421309 3.895589 10 C 3.814647 2.539643 1.503551 2.497101 3.791690 11 C 4.279079 3.770147 2.481322 1.480987 2.520643 12 H 3.410382 3.894365 3.422185 2.163638 1.088178 13 H 2.159446 3.410181 3.888035 3.408403 2.156726 14 H 4.828143 4.192804 2.872345 2.157924 3.229870 15 S 5.067798 4.295626 3.032691 2.680877 3.811553 16 O 6.425106 5.589938 4.249425 3.861964 5.007628 17 H 4.086608 2.698012 2.195612 3.445291 4.617962 18 H 4.847686 4.598980 3.432281 2.175063 2.675069 19 O 4.639165 3.510325 2.398092 2.903787 4.209150 6 7 8 9 10 6 C 0.000000 7 H 4.847004 0.000000 8 H 2.159554 5.372147 0.000000 9 H 3.410386 3.496936 2.483974 0.000000 10 C 4.300315 1.106922 4.694005 2.764684 0.000000 11 C 3.792322 2.874794 5.367424 4.640701 2.813088 12 H 2.157957 4.963190 4.307235 4.983752 4.659610 13 H 1.089475 5.918875 2.485719 4.307929 5.389598 14 H 4.441856 2.521075 5.900818 4.964021 2.893406 15 S 4.870555 3.082315 6.089365 4.923497 2.717526 16 O 6.180355 3.619868 7.466364 6.158341 3.624992 17 H 4.867582 1.803756 4.777983 2.468711 1.108930 18 H 4.063781 3.951776 5.917807 5.554434 3.910071 19 O 4.919921 2.078984 5.552846 3.807209 1.431182 11 12 13 14 15 11 C 0.000000 12 H 2.750767 0.000000 13 H 4.673258 2.482750 0.000000 14 H 1.107963 3.452523 5.334867 0.000000 15 S 1.844611 4.157685 5.798660 2.462605 0.000000 16 O 2.639394 5.193729 7.091816 2.783282 1.459269 17 H 3.907365 5.570822 5.938639 3.986356 3.582981 18 H 1.103827 2.447568 4.756019 1.750249 2.436321 19 O 2.722546 4.907665 5.968810 3.040732 1.697771 16 17 18 19 16 O 0.000000 17 H 4.446782 0.000000 18 H 2.984614 4.996416 0.000000 19 O 2.580487 1.992422 3.691942 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231171 0.7100896 0.5832931 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3134367062 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000120 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767097643238E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351531 0.000160181 0.000686914 2 6 0.000135491 0.000014583 0.000264601 3 6 0.000041976 -0.000092743 -0.000299191 4 6 0.000066368 -0.000121546 -0.000563059 5 6 0.000281485 0.000018102 -0.000228496 6 6 0.000389245 0.000117368 0.000467067 7 1 -0.000010744 -0.000012635 -0.000036929 8 1 0.000021924 0.000017688 0.000106934 9 1 0.000005219 0.000001774 0.000036389 10 6 -0.000035688 -0.000137852 -0.000410245 11 6 0.000042871 -0.000353307 -0.000800678 12 1 0.000028611 0.000002176 -0.000037100 13 1 0.000036558 0.000022529 0.000072312 14 1 0.000023418 -0.000088859 -0.000078254 15 16 -0.001477477 0.000132355 0.000143123 16 8 0.000008740 0.000558678 0.001534175 17 1 -0.000003205 -0.000010722 -0.000032437 18 1 0.000016699 -0.000001339 -0.000119085 19 8 0.000076978 -0.000226433 -0.000706041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534175 RMS 0.000377306 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013503365 at pt 95 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 9.14477 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.161897 0.280309 -0.365348 2 6 0 2.140843 1.195403 -0.092081 3 6 0 0.874670 0.736765 0.284115 4 6 0 0.628806 -0.648937 0.384499 5 6 0 1.660428 -1.560760 0.121505 6 6 0 2.921913 -1.093495 -0.255337 7 1 0 -0.629233 1.652318 1.569447 8 1 0 4.144762 0.638216 -0.667339 9 1 0 2.330868 2.264337 -0.182029 10 6 0 -0.276296 1.674772 0.520543 11 6 0 -0.744235 -1.094978 0.715015 12 1 0 1.479444 -2.630423 0.206437 13 1 0 3.720959 -1.803035 -0.467489 14 1 0 -1.023245 -0.843065 1.757503 15 16 0 -1.888916 -0.272659 -0.474826 16 8 0 -3.215990 -0.394411 0.120331 17 1 0 -0.057430 2.723976 0.235932 18 1 0 -0.885273 -2.187672 0.645356 19 8 0 -1.358942 1.334418 -0.351394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398079 0.000000 3 C 2.421066 1.398237 0.000000 4 C 2.800414 2.432073 1.410921 0.000000 5 C 2.425071 2.805861 2.433615 1.401724 0.000000 6 C 1.398940 2.424001 2.798583 2.421851 1.397029 7 H 4.471969 3.262325 2.179917 2.877940 4.202731 8 H 1.088724 2.158025 3.407122 3.889097 3.410233 9 H 2.158839 1.089413 2.161314 3.421277 3.895253 10 C 3.814512 2.539225 1.503489 2.497467 3.791939 11 C 4.279774 3.771064 2.482299 1.481024 2.520240 12 H 3.410270 3.894035 3.421950 2.163695 1.088185 13 H 2.159469 3.410034 3.888040 3.408700 2.156710 14 H 4.825337 4.193777 2.875555 2.156872 3.223922 15 S 5.082172 4.305886 3.038476 2.686809 3.822650 16 O 6.431841 5.591806 4.247339 3.862256 5.013963 17 H 4.086210 2.697504 2.195481 3.445219 4.617693 18 H 4.846858 4.598520 3.432234 2.174439 2.673580 19 O 4.642125 3.512131 2.397933 2.902822 4.209785 6 7 8 9 10 6 C 0.000000 7 H 4.845612 0.000000 8 H 2.159614 5.368672 0.000000 9 H 3.410242 3.493484 2.483951 0.000000 10 C 4.300446 1.106919 4.693748 2.763783 0.000000 11 C 3.792390 2.879394 5.368161 4.641760 2.815724 12 H 2.157799 4.964492 4.307134 4.983423 4.660042 13 H 1.089463 5.917156 2.485811 4.307825 5.389749 14 H 4.436046 2.533287 5.897656 4.966669 2.903017 15 S 4.885286 3.077562 6.105082 4.932408 2.717313 16 O 6.188998 3.602826 7.474451 6.158571 3.617111 17 H 4.867331 1.803794 4.777521 2.467777 1.108933 18 H 4.062405 3.957906 5.916930 5.554144 3.912148 19 O 4.922368 2.079223 5.556553 3.808954 1.431167 11 12 13 14 15 11 C 0.000000 12 H 2.749726 0.000000 13 H 4.673074 2.482566 0.000000 14 H 1.108191 3.444402 5.327251 0.000000 15 S 1.844512 4.167615 5.814877 2.461308 0.000000 16 O 2.637048 5.201372 7.102888 2.773041 1.459507 17 H 3.909684 5.570676 5.938421 3.996468 3.583202 18 H 1.103959 2.445519 4.754339 1.750393 2.435032 19 O 2.723427 4.907909 5.971808 3.049847 1.696704 16 17 18 19 16 O 0.000000 17 H 4.440068 0.000000 18 H 2.987253 4.997723 0.000000 19 O 2.580698 1.992425 3.690933 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308182 0.7083182 0.5817962 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2663063032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769022180354E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315450 0.000152670 0.000652239 2 6 0.000121203 0.000019051 0.000285270 3 6 0.000038408 -0.000082689 -0.000255876 4 6 0.000057338 -0.000108159 -0.000518634 5 6 0.000251625 0.000019916 -0.000234316 6 6 0.000341731 0.000114551 0.000411052 7 1 -0.000013965 -0.000011606 -0.000036960 8 1 0.000018250 0.000016217 0.000101235 9 1 0.000004533 0.000001621 0.000039357 10 6 -0.000044912 -0.000129540 -0.000393450 11 6 0.000035966 -0.000331866 -0.000746551 12 1 0.000025815 0.000002889 -0.000038282 13 1 0.000032347 0.000020544 0.000062542 14 1 0.000021688 -0.000083770 -0.000075013 15 16 -0.001380771 0.000100732 0.000153990 16 8 0.000057778 0.000549905 0.001462621 17 1 -0.000003858 -0.000010150 -0.000030908 18 1 0.000015804 0.000000723 -0.000111481 19 8 0.000105569 -0.000241039 -0.000726835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462621 RMS 0.000357714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014225198 at pt 95 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 9.41401 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167260 0.282881 -0.354232 2 6 0 2.143018 1.196077 -0.087000 3 6 0 0.874815 0.735331 0.280085 4 6 0 0.629550 -0.650691 0.375767 5 6 0 1.664161 -1.560714 0.117502 6 6 0 2.927975 -1.091428 -0.248690 7 1 0 -0.632469 1.650023 1.561898 8 1 0 4.151999 0.642520 -0.647907 9 1 0 2.332297 2.265409 -0.173755 10 6 0 -0.277199 1.672631 0.513798 11 6 0 -0.743260 -1.100529 0.702244 12 1 0 1.483779 -2.630780 0.198637 13 1 0 3.729450 -1.799667 -0.455913 14 1 0 -1.020110 -0.858889 1.747974 15 16 0 -1.897132 -0.272042 -0.474236 16 8 0 -3.216447 -0.387369 0.139740 17 1 0 -0.058210 2.721915 0.229590 18 1 0 -0.882378 -2.192937 0.622918 19 8 0 -1.357270 1.331360 -0.360994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398003 0.000000 3 C 2.421234 1.398347 0.000000 4 C 2.800791 2.432137 1.410804 0.000000 5 C 2.425012 2.805534 2.433377 1.401878 0.000000 6 C 1.398971 2.423836 2.798591 2.422179 1.396980 7 H 4.469740 3.260101 2.179819 2.879737 4.203525 8 H 1.088712 2.158019 3.407303 3.889466 3.410194 9 H 2.158739 1.089415 2.161333 3.421252 3.894927 10 C 3.814339 2.538801 1.503426 2.497814 3.792156 11 C 4.280436 3.771989 2.483297 1.481064 2.519796 12 H 3.410160 3.893715 3.421720 2.163754 1.088191 13 H 2.159491 3.409889 3.888039 3.408990 2.156692 14 H 4.822549 4.194686 2.878711 2.155847 3.218122 15 S 5.096117 4.316032 3.044256 2.692583 3.833228 16 O 6.437776 5.593083 4.244830 3.862220 5.019718 17 H 4.085755 2.697001 2.195359 3.445120 4.617363 18 H 4.846036 4.598088 3.432202 2.173829 2.672080 19 O 4.644430 3.513600 2.397590 2.901517 4.209762 6 7 8 9 10 6 C 0.000000 7 H 4.844641 0.000000 8 H 2.159671 5.365579 0.000000 9 H 3.410103 3.490133 2.483930 0.000000 10 C 4.300529 1.106906 4.693451 2.762894 0.000000 11 C 3.792404 2.883888 5.368862 4.642840 2.818357 12 H 2.157640 4.966110 4.307032 4.983104 4.660441 13 H 1.089452 5.915932 2.485897 4.307725 5.389845 14 H 4.430363 2.545492 5.894505 4.969196 2.912679 15 S 4.899380 3.072385 6.120341 4.941358 2.717011 16 O 6.196814 3.584751 7.481648 6.158252 3.608697 17 H 4.866994 1.803821 4.777002 2.466902 1.108930 18 H 4.061011 3.963896 5.916059 5.553888 3.914174 19 O 4.924006 2.079518 5.559574 3.810565 1.431181 11 12 13 14 15 11 C 0.000000 12 H 2.748634 0.000000 13 H 4.672821 2.482382 0.000000 14 H 1.108416 3.436495 5.319821 0.000000 15 S 1.844428 4.176955 5.830300 2.460035 0.000000 16 O 2.634703 5.208501 7.113007 2.762724 1.459746 17 H 3.912003 5.570460 5.938096 4.006607 3.583404 18 H 1.104084 2.443444 4.752630 1.750543 2.433785 19 O 2.724255 4.907473 5.973865 3.059185 1.695634 16 17 18 19 16 O 0.000000 17 H 4.432852 0.000000 18 H 2.990220 4.998972 0.000000 19 O 2.580950 1.992483 3.689753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3381986 0.7066675 0.5804195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2256498951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000255 -0.000177 -0.000174 Rot= 1.000000 -0.000196 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770845621523E-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000282933 0.000145118 0.000619268 2 6 0.000107141 0.000022091 0.000299311 3 6 0.000034252 -0.000074326 -0.000219555 4 6 0.000049378 -0.000096758 -0.000478712 5 6 0.000226029 0.000021266 -0.000237345 6 6 0.000300791 0.000111702 0.000362507 7 1 -0.000016295 -0.000010563 -0.000036948 8 1 0.000014935 0.000014817 0.000095898 9 1 0.000003703 0.000001301 0.000041416 10 6 -0.000052540 -0.000121983 -0.000377786 11 6 0.000029978 -0.000312655 -0.000696315 12 1 0.000023475 0.000003582 -0.000038964 13 1 0.000028734 0.000018866 0.000054178 14 1 0.000020215 -0.000079048 -0.000071912 15 16 -0.001289230 0.000073194 0.000164002 16 8 0.000100676 0.000542743 0.001389524 17 1 -0.000004417 -0.000009683 -0.000029664 18 1 0.000014962 0.000002497 -0.000104396 19 8 0.000125281 -0.000252160 -0.000734508 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389524 RMS 0.000339246 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014976308 at pt 95 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.68325 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.172334 0.285489 -0.343098 2 6 0 2.145088 1.196807 -0.081444 3 6 0 0.874903 0.733956 0.276439 4 6 0 0.630225 -0.652382 0.367250 5 6 0 1.667662 -1.560620 0.113243 6 6 0 2.933654 -1.089328 -0.242503 7 1 0 -0.636342 1.647851 1.554098 8 1 0 4.158863 0.646845 -0.628494 9 1 0 2.333683 2.266541 -0.164685 10 6 0 -0.278272 1.670516 0.506973 11 6 0 -0.742333 -1.106047 0.689667 12 1 0 1.487844 -2.631087 0.190320 13 1 0 3.737376 -1.796284 -0.445303 14 1 0 -1.017087 -0.874662 1.738500 15 16 0 -1.905171 -0.271576 -0.473566 16 8 0 -3.216413 -0.380040 0.159237 17 1 0 -0.059140 2.719862 0.223137 18 1 0 -0.879499 -2.198080 0.600698 19 8 0 -1.355289 1.328022 -0.371163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397926 0.000000 3 C 2.421392 1.398457 0.000000 4 C 2.801163 2.432208 1.410691 0.000000 5 C 2.424954 2.805217 2.433142 1.402031 0.000000 6 C 1.399003 2.423673 2.798594 2.422500 1.396928 7 H 4.467817 3.258035 2.179788 2.881644 4.204615 8 H 1.088701 2.158012 3.407476 3.889831 3.410155 9 H 2.158641 1.089416 2.161353 3.421233 3.894610 10 C 3.814132 2.538367 1.503364 2.498149 3.792351 11 C 4.281073 3.772923 2.484315 1.481107 2.519320 12 H 3.410052 3.893404 3.421495 2.163813 1.088198 13 H 2.159513 3.409746 3.888030 3.409273 2.156670 14 H 4.819777 4.195537 2.881823 2.154849 3.212457 15 S 5.109637 4.326026 3.049985 2.698187 3.843320 16 O 6.442930 5.593752 4.241885 3.861873 5.024945 17 H 4.085243 2.696495 2.195244 3.444999 4.616974 18 H 4.845226 4.597684 3.432187 2.173234 2.670580 19 O 4.646184 3.514796 2.397094 2.899917 4.209173 6 7 8 9 10 6 C 0.000000 7 H 4.844048 0.000000 8 H 2.159728 5.362809 0.000000 9 H 3.409968 3.486838 2.483912 0.000000 10 C 4.300573 1.106887 4.693118 2.762006 0.000000 11 C 3.792374 2.888327 5.369534 4.643936 2.820999 12 H 2.157480 4.968034 4.306929 4.982793 4.660818 13 H 1.089441 5.915157 2.485978 4.307626 5.389895 14 H 4.424796 2.557742 5.891359 4.971613 2.922403 15 S 4.912874 3.066847 6.135145 4.950285 2.716612 16 O 6.203854 3.565774 7.487971 6.157343 3.599774 17 H 4.866576 1.803837 4.776424 2.466071 1.108922 18 H 4.059613 3.969796 5.915201 5.553664 3.916158 19 O 4.924954 2.079857 5.562023 3.812082 1.431221 11 12 13 14 15 11 C 0.000000 12 H 2.747505 0.000000 13 H 4.672512 2.482198 0.000000 14 H 1.108639 3.428786 5.312561 0.000000 15 S 1.844355 4.185760 5.844986 2.458788 0.000000 16 O 2.632397 5.215191 7.122246 2.752409 1.459986 17 H 3.914330 5.570178 5.937669 4.016788 3.583563 18 H 1.104203 2.441356 4.750905 1.750703 2.432583 19 O 2.725026 4.906446 5.975117 3.068693 1.694571 16 17 18 19 16 O 0.000000 17 H 4.425138 0.000000 18 H 2.993546 5.000169 0.000000 19 O 2.581197 1.992590 3.688398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452652 0.7051301 0.5791559 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1909848047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000232 -0.000172 -0.000182 Rot= 1.000000 -0.000203 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772574122290E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000253604 0.000137375 0.000587647 2 6 0.000093503 0.000023815 0.000307376 3 6 0.000029855 -0.000067285 -0.000189439 4 6 0.000042411 -0.000087063 -0.000442764 5 6 0.000204033 0.000022249 -0.000237549 6 6 0.000265485 0.000108679 0.000320827 7 1 -0.000017838 -0.000009510 -0.000036815 8 1 0.000011929 0.000013464 0.000090848 9 1 0.000002790 0.000000855 0.000042642 10 6 -0.000058458 -0.000114932 -0.000362917 11 6 0.000024739 -0.000295234 -0.000649946 12 1 0.000021512 0.000004241 -0.000039146 13 1 0.000025599 0.000017438 0.000047090 14 1 0.000018954 -0.000074680 -0.000069041 15 16 -0.001202935 0.000050295 0.000172879 16 8 0.000138149 0.000535059 0.001315555 17 1 -0.000004857 -0.000009283 -0.000028642 18 1 0.000014164 0.000004104 -0.000097834 19 8 0.000137361 -0.000259586 -0.000730773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315555 RMS 0.000321617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015783895 at pt 95 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 9.95251 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.177133 0.288123 -0.331951 2 6 0 2.147039 1.197579 -0.075483 3 6 0 0.874923 0.732629 0.273119 4 6 0 0.630833 -0.654021 0.358924 5 6 0 1.670961 -1.560484 0.108765 6 6 0 2.938993 -1.087203 -0.236717 7 1 0 -0.640741 1.645824 1.546075 8 1 0 4.165375 0.651181 -0.609101 9 1 0 2.334995 2.267714 -0.154934 10 6 0 -0.279497 1.668431 0.500067 11 6 0 -0.741448 -1.111547 0.677266 12 1 0 1.491687 -2.631348 0.181559 13 1 0 3.744810 -1.792887 -0.435538 14 1 0 -1.014157 -0.890406 1.729073 15 16 0 -1.913031 -0.271244 -0.472815 16 8 0 -3.215899 -0.372427 0.178768 17 1 0 -0.060204 2.717811 0.216536 18 1 0 -0.876636 -2.203112 0.578661 19 8 0 -1.353076 1.324431 -0.381782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397848 0.000000 3 C 2.421542 1.398564 0.000000 4 C 2.801533 2.432286 1.410582 0.000000 5 C 2.424898 2.804907 2.432911 1.402184 0.000000 6 C 1.399036 2.423513 2.798590 2.422816 1.396874 7 H 4.466150 3.256085 2.179812 2.883664 4.205976 8 H 1.088690 2.158003 3.407641 3.890194 3.410116 9 H 2.158545 1.089417 2.161371 3.421221 3.894301 10 C 3.813895 2.537920 1.503301 2.498480 3.792531 11 C 4.281690 3.773864 2.485352 1.481157 2.518820 12 H 3.409945 3.893101 3.421274 2.163873 1.088204 13 H 2.159534 3.409603 3.888017 3.409551 2.156647 14 H 4.817018 4.196339 2.884903 2.153875 3.206908 15 S 5.122743 4.335837 3.055628 2.703618 3.852969 16 O 6.447326 5.593806 4.238499 3.861230 5.029690 17 H 4.084675 2.695979 2.195133 3.444859 4.616530 18 H 4.844430 4.597305 3.432184 2.172655 2.669086 19 O 4.647494 3.515781 2.396477 2.898070 4.208107 6 7 8 9 10 6 C 0.000000 7 H 4.843787 0.000000 8 H 2.159782 5.360303 0.000000 9 H 3.409835 3.483559 2.483896 0.000000 10 C 4.300586 1.106861 4.692753 2.761111 0.000000 11 C 3.792308 2.892761 5.370182 4.645047 2.823663 12 H 2.157321 4.970246 4.306825 4.982490 4.661184 13 H 1.089431 5.914776 2.486054 4.307528 5.389909 14 H 4.419327 2.570096 5.888216 4.973934 2.932205 15 S 4.925816 3.061012 6.149509 4.959141 2.716113 16 O 6.210171 3.546027 7.493445 6.155820 3.590375 17 H 4.866081 1.803844 4.775788 2.465269 1.108908 18 H 4.058216 3.975657 5.914359 5.553469 3.918111 19 O 4.925329 2.080228 5.564012 3.813543 1.431281 11 12 13 14 15 11 C 0.000000 12 H 2.746345 0.000000 13 H 4.672158 2.482013 0.000000 14 H 1.108860 3.421246 5.305447 0.000000 15 S 1.844288 4.194090 5.859005 2.457569 0.000000 16 O 2.630154 5.221503 7.130676 2.742156 1.460227 17 H 3.916675 5.569837 5.937148 4.027037 3.583661 18 H 1.104316 2.439268 4.749173 1.750873 2.431425 19 O 2.725740 4.904917 5.975700 3.078324 1.693522 16 17 18 19 16 O 0.000000 17 H 4.416945 0.000000 18 H 2.997245 5.001318 0.000000 19 O 2.581405 1.992740 3.686869 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520250 0.7036979 0.5779971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1617742038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774212059700E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227081 0.000129456 0.000557098 2 6 0.000080485 0.000024357 0.000310086 3 6 0.000025460 -0.000061333 -0.000164742 4 6 0.000036329 -0.000078745 -0.000410266 5 6 0.000185128 0.000022930 -0.000235073 6 6 0.000234917 0.000105322 0.000285328 7 1 -0.000018698 -0.000008452 -0.000036495 8 1 0.000009188 0.000012145 0.000086028 9 1 0.000001840 0.000000319 0.000043115 10 6 -0.000062662 -0.000108203 -0.000348550 11 6 0.000020111 -0.000279221 -0.000607199 12 1 0.000019857 0.000004850 -0.000038855 13 1 0.000022852 0.000016209 0.000041140 14 1 0.000017873 -0.000070634 -0.000066450 15 16 -0.001121637 0.000032029 0.000180534 16 8 0.000170704 0.000525548 0.001241125 17 1 -0.000005168 -0.000008920 -0.000027781 18 1 0.000013399 0.000005640 -0.000091763 19 8 0.000142940 -0.000263296 -0.000717280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241125 RMS 0.000304578 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016673496 at pt 95 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.22177 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.181676 0.290771 -0.320794 2 6 0 2.148863 1.198377 -0.069183 3 6 0 0.874869 0.731336 0.270064 4 6 0 0.631378 -0.655619 0.350760 5 6 0 1.674086 -1.560310 0.104104 6 6 0 2.944033 -1.085056 -0.231271 7 1 0 -0.645559 1.643963 1.537853 8 1 0 4.171554 0.655517 -0.589720 9 1 0 2.336206 2.268912 -0.144612 10 6 0 -0.280855 1.666375 0.493072 11 6 0 -0.740602 -1.117039 0.665012 12 1 0 1.495349 -2.631564 0.172428 13 1 0 3.751819 -1.789479 -0.426488 14 1 0 -1.011299 -0.906155 1.719672 15 16 0 -1.920718 -0.271027 -0.471984 16 8 0 -3.214918 -0.364544 0.198292 17 1 0 -0.061384 2.715758 0.209755 18 1 0 -0.873787 -2.208044 0.556758 19 8 0 -1.350698 1.320617 -0.392745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397769 0.000000 3 C 2.421687 1.398670 0.000000 4 C 2.801902 2.432369 1.410477 0.000000 5 C 2.424843 2.804603 2.432680 1.402336 0.000000 6 C 1.399067 2.423352 2.798581 2.423128 1.396820 7 H 4.464686 3.254213 2.179880 2.885799 4.207583 8 H 1.088678 2.157993 3.407801 3.890556 3.410077 9 H 2.158449 1.089418 2.161389 3.421216 3.893996 10 C 3.813631 2.537456 1.503239 2.498816 3.792702 11 C 4.282289 3.774812 2.486407 1.481213 2.518298 12 H 3.409840 3.892802 3.421057 2.163934 1.088210 13 H 2.159554 3.409460 3.887999 3.409825 2.156622 14 H 4.814267 4.197104 2.887970 2.152922 3.201448 15 S 5.135454 4.345444 3.061155 2.708876 3.862220 16 O 6.450992 5.593247 4.234673 3.860306 5.033993 17 H 4.084052 2.695448 2.195025 3.444704 4.616035 18 H 4.843651 4.596947 3.432193 2.172091 2.667605 19 O 4.648459 3.516613 2.395771 2.896021 4.206652 6 7 8 9 10 6 C 0.000000 7 H 4.843812 0.000000 8 H 2.159836 5.358000 0.000000 9 H 3.409702 3.480255 2.483881 0.000000 10 C 4.300575 1.106833 4.692357 2.760200 0.000000 11 C 3.792213 2.897242 5.370808 4.646171 2.826362 12 H 2.157161 4.972726 4.306721 4.982191 4.661545 13 H 1.089422 5.914735 2.486127 4.307430 5.389896 14 H 4.413936 2.582620 5.885072 4.976183 2.942110 15 S 4.938257 3.054940 6.163450 4.967884 2.715513 16 O 6.215813 3.525639 7.498097 6.153670 3.580538 17 H 4.865514 1.803843 4.775093 2.464485 1.108891 18 H 4.056826 3.981531 5.913532 5.553298 3.920044 19 O 4.925247 2.080621 5.565647 3.814984 1.431358 11 12 13 14 15 11 C 0.000000 12 H 2.745160 0.000000 13 H 4.671766 2.481827 0.000000 14 H 1.109079 3.413837 5.298448 0.000000 15 S 1.844226 4.202014 5.872431 2.456377 0.000000 16 O 2.627987 5.227492 7.138362 2.732010 1.460469 17 H 3.919047 5.569441 5.936538 4.037381 3.583682 18 H 1.104422 2.437189 4.747442 1.751054 2.430311 19 O 2.726396 4.902974 5.975744 3.088044 1.692493 16 17 18 19 16 O 0.000000 17 H 4.408307 0.000000 18 H 3.001313 5.002423 0.000000 19 O 2.581552 1.992926 3.685166 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3584855 0.7023627 0.5769348 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1374582221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775762367813E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203045 0.000121347 0.000527360 2 6 0.000068166 0.000023888 0.000308086 3 6 0.000021278 -0.000056224 -0.000144714 4 6 0.000031043 -0.000071561 -0.000380712 5 6 0.000168810 0.000023359 -0.000230133 6 6 0.000208318 0.000101577 0.000255270 7 1 -0.000018975 -0.000007396 -0.000035947 8 1 0.000006670 0.000010852 0.000081388 9 1 0.000000889 -0.000000271 0.000042921 10 6 -0.000065216 -0.000101668 -0.000334416 11 6 0.000015975 -0.000264293 -0.000567694 12 1 0.000018454 0.000005397 -0.000038132 13 1 0.000020416 0.000015127 0.000036185 14 1 0.000016944 -0.000066866 -0.000064165 15 16 -0.001044946 0.000018087 0.000186974 16 8 0.000198745 0.000513460 0.001166489 17 1 -0.000005348 -0.000008573 -0.000027027 18 1 0.000012664 0.000007180 -0.000086125 19 8 0.000143069 -0.000263425 -0.000695609 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166489 RMS 0.000287935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017672240 at pt 95 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.49104 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.185980 0.293424 -0.309622 2 6 0 2.150554 1.199190 -0.062606 3 6 0 0.874736 0.730068 0.267216 4 6 0 0.631865 -0.657186 0.342731 5 6 0 1.677066 -1.560105 0.099296 6 6 0 2.948813 -1.082895 -0.226102 7 1 0 -0.650697 1.642282 1.529453 8 1 0 4.177423 0.659843 -0.570341 9 1 0 2.337298 2.270119 -0.133822 10 6 0 -0.282327 1.664352 0.485984 11 6 0 -0.739790 -1.122536 0.652871 12 1 0 1.498871 -2.631740 0.162998 13 1 0 3.758467 -1.786063 -0.418026 14 1 0 -1.008497 -0.921946 1.710273 15 16 0 -1.928240 -0.270902 -0.471075 16 8 0 -3.213480 -0.356414 0.217783 17 1 0 -0.062661 2.713700 0.202764 18 1 0 -0.870952 -2.212883 0.534928 19 8 0 -1.348221 1.316615 -0.403955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397690 0.000000 3 C 2.421828 1.398774 0.000000 4 C 2.802271 2.432456 1.410376 0.000000 5 C 2.424789 2.804302 2.432452 1.402487 0.000000 6 C 1.399098 2.423192 2.798569 2.423437 1.396765 7 H 4.463374 3.252382 2.179982 2.888050 4.209408 8 H 1.088668 2.157982 3.407958 3.890918 3.410039 9 H 2.158354 1.089419 2.161406 3.421216 3.893695 10 C 3.813343 2.536974 1.503177 2.499161 3.792871 11 C 4.282873 3.775766 2.487481 1.481275 2.517758 12 H 3.409735 3.892507 3.420842 2.163994 1.088216 13 H 2.159573 3.409317 3.887978 3.410096 2.156596 14 H 4.811521 4.197847 2.891042 2.151989 3.196052 15 S 5.147793 4.354833 3.066543 2.713969 3.871123 16 O 6.453955 5.592082 4.230413 3.859113 5.037892 17 H 4.083374 2.694899 2.194918 3.444536 4.615492 18 H 4.842885 4.596606 3.432209 2.171542 2.666138 19 O 4.649172 3.517348 2.395005 2.893816 4.204895 6 7 8 9 10 6 C 0.000000 7 H 4.844072 0.000000 8 H 2.159889 5.355844 0.000000 9 H 3.409569 3.476892 2.483867 0.000000 10 C 4.300546 1.106803 4.691932 2.759266 0.000000 11 C 3.792091 2.901819 5.371416 4.647307 2.829111 12 H 2.157001 4.975451 4.306617 4.981896 4.661909 13 H 1.089413 5.914977 2.486198 4.307331 5.389862 14 H 4.408600 2.595377 5.881923 4.978384 2.952142 15 S 4.950251 3.048689 6.176994 4.976479 2.714811 16 O 6.220825 3.504729 7.501957 6.150889 3.570306 17 H 4.864877 1.803837 4.774341 2.463708 1.108872 18 H 4.055446 3.987467 5.912721 5.553144 3.921968 19 O 4.924813 2.081025 5.567026 3.816438 1.431448 11 12 13 14 15 11 C 0.000000 12 H 2.743953 0.000000 13 H 4.671339 2.481640 0.000000 14 H 1.109296 3.406516 5.291531 0.000000 15 S 1.844165 4.209595 5.885334 2.455211 0.000000 16 O 2.625907 5.233198 7.145362 2.722003 1.460712 17 H 3.921454 5.568994 5.935846 4.047852 3.583615 18 H 1.104523 2.435125 4.745716 1.751249 2.429237 19 O 2.726999 4.900702 5.975372 3.097825 1.691489 16 17 18 19 16 O 0.000000 17 H 4.399260 0.000000 18 H 3.005744 5.003488 0.000000 19 O 2.581622 1.993143 3.683293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646537 0.7011164 0.5759603 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1174801288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777226881103E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181192 0.000113099 0.000498213 2 6 0.000056618 0.000022576 0.000302001 3 6 0.000017456 -0.000051766 -0.000128615 4 6 0.000026453 -0.000065285 -0.000353620 5 6 0.000154655 0.000023577 -0.000222998 6 6 0.000184999 0.000097399 0.000229909 7 1 -0.000018770 -0.000006357 -0.000035152 8 1 0.000004339 0.000009579 0.000076886 9 1 -0.000000039 -0.000000884 0.000042143 10 6 -0.000066230 -0.000095239 -0.000320275 11 6 0.000012239 -0.000250159 -0.000530989 12 1 0.000017252 0.000005877 -0.000037027 13 1 0.000018233 0.000014150 0.000032085 14 1 0.000016144 -0.000063327 -0.000062193 15 16 -0.000972421 0.000007996 0.000192252 16 8 0.000222582 0.000498417 0.001091816 17 1 -0.000005403 -0.000008228 -0.000026324 18 1 0.000011952 0.000008780 -0.000080852 19 8 0.000138748 -0.000260204 -0.000667259 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091816 RMS 0.000271545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018810045 at pt 95 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 10.76031 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.190063 0.296071 -0.298434 2 6 0 2.152107 1.200004 -0.055810 3 6 0 0.874521 0.728814 0.264523 4 6 0 0.632299 -0.658729 0.334807 5 6 0 1.679926 -1.559873 0.094374 6 6 0 2.953369 -1.080723 -0.221150 7 1 0 -0.656064 1.640798 1.520896 8 1 0 4.183002 0.664149 -0.550951 9 1 0 2.338255 2.271319 -0.122659 10 6 0 -0.283894 1.662364 0.478798 11 6 0 -0.739010 -1.128048 0.640804 12 1 0 1.502285 -2.631878 0.153333 13 1 0 3.764811 -1.782641 -0.410026 14 1 0 -1.005737 -0.937818 1.700845 15 16 0 -1.935607 -0.270850 -0.470088 16 8 0 -3.211596 -0.348063 0.237219 17 1 0 -0.064015 2.711635 0.195539 18 1 0 -0.868128 -2.217637 0.513103 19 8 0 -1.345702 1.312455 -0.415326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397610 0.000000 3 C 2.421966 1.398878 0.000000 4 C 2.802640 2.432547 1.410279 0.000000 5 C 2.424735 2.804002 2.432224 1.402637 0.000000 6 C 1.399128 2.423030 2.798555 2.423744 1.396710 7 H 4.462168 3.250558 2.180110 2.890417 4.211425 8 H 1.088657 2.157971 3.408111 3.891280 3.410001 9 H 2.158258 1.089420 2.161423 3.421219 3.893396 10 C 3.813033 2.536470 1.503115 2.499523 3.793043 11 C 4.283444 3.776725 2.488575 1.481345 2.517202 12 H 3.409629 3.892214 3.420629 2.164053 1.088222 13 H 2.159591 3.409172 3.887956 3.410365 2.156570 14 H 4.808777 4.198583 2.894142 2.151073 3.190687 15 S 5.159782 4.363994 3.071775 2.718905 3.879725 16 O 6.456243 5.590321 4.225726 3.857663 5.041415 17 H 4.082644 2.694328 2.194809 3.444357 4.614904 18 H 4.842131 4.596276 3.432229 2.171006 2.664688 19 O 4.649716 3.518034 2.394205 2.891496 4.202913 6 7 8 9 10 6 C 0.000000 7 H 4.844524 0.000000 8 H 2.159940 5.353779 0.000000 9 H 3.409436 3.473439 2.483852 0.000000 10 C 4.300503 1.106772 4.691479 2.758304 0.000000 11 C 3.791948 2.906535 5.372006 4.648455 2.831921 12 H 2.156841 4.978399 4.306512 4.981602 4.662282 13 H 1.089404 5.915449 2.486267 4.307230 5.389813 14 H 4.403295 2.608431 5.878766 4.980563 2.962331 15 S 4.961849 3.042309 6.190164 4.984900 2.714011 16 O 6.225246 3.483409 7.505056 6.147481 3.559722 17 H 4.864177 1.803825 4.773531 2.462931 1.108851 18 H 4.054077 3.993512 5.911921 5.553000 3.923890 19 O 4.924126 2.081433 5.568236 3.817933 1.431548 11 12 13 14 15 11 C 0.000000 12 H 2.742724 0.000000 13 H 4.670882 2.481452 0.000000 14 H 1.109512 3.399236 5.284660 0.000000 15 S 1.844102 4.216895 5.897787 2.454069 0.000000 16 O 2.623917 5.238656 7.151727 2.712162 1.460957 17 H 3.923906 5.568501 5.935076 4.058484 3.583452 18 H 1.104619 2.433082 4.743998 1.751457 2.428200 19 O 2.727552 4.898179 5.974696 3.107649 1.690515 16 17 18 19 16 O 0.000000 17 H 4.389847 0.000000 18 H 3.010525 5.004514 0.000000 19 O 2.581608 1.993384 3.681251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705353 0.6999514 0.5750653 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1013045195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778606652773E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161259 0.000104745 0.000469469 2 6 0.000045867 0.000020601 0.000292432 3 6 0.000014115 -0.000047789 -0.000115745 4 6 0.000022476 -0.000059735 -0.000328545 5 6 0.000142267 0.000023615 -0.000213948 6 6 0.000164384 0.000092794 0.000208499 7 1 -0.000018172 -0.000005347 -0.000034106 8 1 0.000002169 0.000008323 0.000072482 9 1 -0.000000925 -0.000001500 0.000040862 10 6 -0.000065873 -0.000088865 -0.000305928 11 6 0.000008814 -0.000236583 -0.000496628 12 1 0.000016210 0.000006285 -0.000035589 13 1 0.000016249 0.000013243 0.000028705 14 1 0.000015452 -0.000059966 -0.000060523 15 16 -0.000903626 0.000001211 0.000196436 16 8 0.000242487 0.000480307 0.001017239 17 1 -0.000005344 -0.000007877 -0.000025627 18 1 0.000011261 0.000010478 -0.000075872 19 8 0.000130928 -0.000253940 -0.000633613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017239 RMS 0.000255315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020121541 at pt 95 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.02958 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.193941 0.298705 -0.287224 2 6 0 2.153522 1.200809 -0.048846 3 6 0 0.874223 0.727568 0.261933 4 6 0 0.632684 -0.660254 0.326961 5 6 0 1.682686 -1.559619 0.089370 6 6 0 2.957734 -1.078547 -0.216356 7 1 0 -0.661579 1.639519 1.512199 8 1 0 4.188310 0.668423 -0.531537 9 1 0 2.339065 2.272500 -0.111211 10 6 0 -0.285538 1.660413 0.471508 11 6 0 -0.738257 -1.133585 0.628773 12 1 0 1.505623 -2.631980 0.143497 13 1 0 3.770902 -1.779218 -0.402372 14 1 0 -1.003004 -0.953814 1.691357 15 16 0 -1.942831 -0.270850 -0.469024 16 8 0 -3.209275 -0.339522 0.256589 17 1 0 -0.065427 2.709561 0.188060 18 1 0 -0.865314 -2.222309 0.491212 19 8 0 -1.343189 1.308169 -0.426787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397529 0.000000 3 C 2.422104 1.398980 0.000000 4 C 2.803010 2.432639 1.410184 0.000000 5 C 2.424681 2.803703 2.431997 1.402786 0.000000 6 C 1.399157 2.422866 2.798540 2.424050 1.396655 7 H 4.461025 3.248711 2.180255 2.892899 4.213610 8 H 1.088646 2.157959 3.408264 3.891642 3.409963 9 H 2.158162 1.089421 2.161438 3.421225 3.893096 10 C 3.812703 2.535945 1.503053 2.499905 3.793223 11 C 4.284003 3.777690 2.489689 1.481422 2.516629 12 H 3.409524 3.891920 3.420417 2.164112 1.088228 13 H 2.159608 3.409026 3.887933 3.410633 2.156543 14 H 4.806031 4.199329 2.897289 2.150170 3.185325 15 S 5.171447 4.372921 3.076838 2.723693 3.888071 16 O 6.457882 5.587978 4.220624 3.855966 5.044589 17 H 4.081863 2.693732 2.194698 3.444170 4.614275 18 H 4.841387 4.595951 3.432248 2.170482 2.663258 19 O 4.650166 3.518714 2.393397 2.889100 4.200779 6 7 8 9 10 6 C 0.000000 7 H 4.845123 0.000000 8 H 2.159991 5.351758 0.000000 9 H 3.409300 3.469869 2.483836 0.000000 10 C 4.300451 1.106743 4.690998 2.757309 0.000000 11 C 3.791783 2.911431 5.372580 4.649613 2.834804 12 H 2.156681 4.981547 4.306407 4.981308 4.662669 13 H 1.089396 5.916100 2.486335 4.307128 5.389753 14 H 4.397997 2.621840 5.875598 4.982749 2.972705 15 S 4.973102 3.035847 6.202986 4.993125 2.713116 16 O 6.229112 3.461779 7.507421 6.143453 3.548827 17 H 4.863416 1.803810 4.772666 2.462147 1.108830 18 H 4.052720 3.999705 5.911131 5.552861 3.925819 19 O 4.923275 2.081838 5.569356 3.819492 1.431655 11 12 13 14 15 11 C 0.000000 12 H 2.741473 0.000000 13 H 4.670397 2.481263 0.000000 14 H 1.109726 3.391949 5.277800 0.000000 15 S 1.844036 4.223973 5.909852 2.452949 0.000000 16 O 2.622020 5.243893 7.157501 2.702507 1.461202 17 H 3.926411 5.567966 5.934237 4.069308 3.583191 18 H 1.104711 2.431065 4.742290 1.751680 2.427197 19 O 2.728061 4.895480 5.973816 3.117503 1.689573 16 17 18 19 16 O 0.000000 17 H 4.380113 0.000000 18 H 3.015640 5.005503 0.000000 19 O 2.581505 1.993643 3.679043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761347 0.6988607 0.5742421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0884312210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779902229977E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143006 0.000096361 0.000440953 2 6 0.000035963 0.000018120 0.000279953 3 6 0.000011293 -0.000044166 -0.000105456 4 6 0.000019024 -0.000054732 -0.000305074 5 6 0.000131344 0.000023497 -0.000203270 6 6 0.000145945 0.000087762 0.000190365 7 1 -0.000017268 -0.000004378 -0.000032824 8 1 0.000000135 0.000007085 0.000068143 9 1 -0.000001753 -0.000002096 0.000039172 10 6 -0.000064311 -0.000082521 -0.000291215 11 6 0.000005649 -0.000223367 -0.000464156 12 1 0.000015290 0.000006621 -0.000033872 13 1 0.000014427 0.000012380 0.000025908 14 1 0.000014850 -0.000056734 -0.000059143 15 16 -0.000838119 -0.000002828 0.000199553 16 8 0.000258643 0.000459202 0.000942903 17 1 -0.000005186 -0.000007519 -0.000024894 18 1 0.000010587 0.000012302 -0.000071110 19 8 0.000120479 -0.000244987 -0.000595937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942903 RMS 0.000239191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021642584 at pt 95 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.29886 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.197629 0.301316 -0.275988 2 6 0 2.154797 1.201595 -0.041761 3 6 0 0.873842 0.726322 0.259403 4 6 0 0.633025 -0.661768 0.319169 5 6 0 1.685367 -1.559346 0.084314 6 6 0 2.961934 -1.076373 -0.211668 7 1 0 -0.667170 1.638457 1.503379 8 1 0 4.193364 0.672657 -0.512086 9 1 0 2.339720 2.273651 -0.099557 10 6 0 -0.287243 1.658503 0.464112 11 6 0 -0.737528 -1.139155 0.616740 12 1 0 1.508909 -2.632049 0.133547 13 1 0 3.776781 -1.775799 -0.394957 14 1 0 -1.000288 -0.969972 1.681776 15 16 0 -1.949923 -0.270884 -0.467884 16 8 0 -3.206525 -0.330822 0.275884 17 1 0 -0.066877 2.707479 0.180311 18 1 0 -0.862510 -2.226898 0.469187 19 8 0 -1.340727 1.303789 -0.438274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397449 0.000000 3 C 2.422242 1.399082 0.000000 4 C 2.803379 2.432732 1.410092 0.000000 5 C 2.424627 2.803401 2.431771 1.402936 0.000000 6 C 1.399184 2.422701 2.798526 2.424356 1.396600 7 H 4.459906 3.246815 2.180409 2.895496 4.215937 8 H 1.088635 2.157948 3.408417 3.892004 3.409924 9 H 2.158064 1.089422 2.161453 3.421232 3.892795 10 C 3.812353 2.535396 1.502992 2.500312 3.793415 11 C 4.284551 3.778661 2.490825 1.481506 2.516041 12 H 3.409417 3.891624 3.420206 2.164171 1.088234 13 H 2.159624 3.408879 3.887911 3.410901 2.156516 14 H 4.803282 4.200101 2.900504 2.149278 3.179936 15 S 5.182810 4.381610 3.081723 2.728344 3.896202 16 O 6.458896 5.585067 4.215118 3.854029 5.047433 17 H 4.081033 2.693110 2.194582 3.443976 4.613608 18 H 4.840648 4.595626 3.432264 2.169968 2.661847 19 O 4.650587 3.519425 2.392600 2.886664 4.198557 6 7 8 9 10 6 C 0.000000 7 H 4.845832 0.000000 8 H 2.160042 5.349735 0.000000 9 H 3.409162 3.466160 2.483819 0.000000 10 C 4.300393 1.106717 4.690490 2.756278 0.000000 11 C 3.791599 2.916540 5.373138 4.650783 2.837770 12 H 2.156521 4.984875 4.306301 4.981012 4.663076 13 H 1.089388 5.916884 2.486403 4.307023 5.389686 14 H 4.392682 2.635658 5.872418 4.984967 2.983290 15 S 4.984054 3.029343 6.215481 5.001136 2.712131 16 O 6.232450 3.439931 7.509077 6.138817 3.537662 17 H 4.862601 1.803794 4.771747 2.461350 1.108808 18 H 4.051375 4.006080 5.910345 5.552719 3.927760 19 O 4.922338 2.082234 5.570452 3.821132 1.431765 11 12 13 14 15 11 C 0.000000 12 H 2.740198 0.000000 13 H 4.669885 2.481073 0.000000 14 H 1.109940 3.384609 5.270916 0.000000 15 S 1.843965 4.230879 5.921589 2.451850 0.000000 16 O 2.620216 5.248925 7.162719 2.693051 1.461449 17 H 3.928974 5.567392 5.933331 4.080356 3.582829 18 H 1.104798 2.429079 4.740596 1.751918 2.426224 19 O 2.728530 4.892670 5.972823 3.127379 1.688665 16 17 18 19 16 O 0.000000 17 H 4.370103 0.000000 18 H 3.021072 5.006452 0.000000 19 O 2.581313 1.993913 3.676674 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814540 0.6978381 0.5734838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0784024605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781113877095E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.54D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126236 0.000087989 0.000412542 2 6 0.000026877 0.000015289 0.000265123 3 6 0.000009056 -0.000040772 -0.000097160 4 6 0.000016029 -0.000050167 -0.000282855 5 6 0.000121562 0.000023251 -0.000191260 6 6 0.000129286 0.000082357 0.000174838 7 1 -0.000016136 -0.000003462 -0.000031329 8 1 -0.000001772 0.000005870 0.000063845 9 1 -0.000002509 -0.000002660 0.000037135 10 6 -0.000061740 -0.000076205 -0.000276019 11 6 0.000002700 -0.000210365 -0.000433133 12 1 0.000014462 0.000006885 -0.000031919 13 1 0.000012730 0.000011540 0.000023592 14 1 0.000014320 -0.000053589 -0.000058029 15 16 -0.000775502 -0.000004654 0.000201604 16 8 0.000271208 0.000435307 0.000868968 17 1 -0.000004945 -0.000007152 -0.000024093 18 1 0.000009928 0.000014273 -0.000066501 19 8 0.000108209 -0.000233736 -0.000555351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868968 RMS 0.000223151 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023419379 at pt 95 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.56814 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.201138 0.303897 -0.264720 2 6 0 2.155934 1.202356 -0.034596 3 6 0 0.873378 0.725073 0.256895 4 6 0 0.633324 -0.663274 0.311408 5 6 0 1.687985 -1.559060 0.079231 6 6 0 2.965993 -1.074207 -0.207036 7 1 0 -0.672776 1.637616 1.494452 8 1 0 4.198179 0.676843 -0.492591 9 1 0 2.340214 2.274763 -0.087766 10 6 0 -0.288994 1.656637 0.456608 11 6 0 -0.736821 -1.144763 0.604668 12 1 0 1.512164 -2.632089 0.123533 13 1 0 3.782484 -1.772388 -0.387682 14 1 0 -0.997579 -0.986331 1.672068 15 16 0 -1.956894 -0.270934 -0.466668 16 8 0 -3.203353 -0.321996 0.295099 17 1 0 -0.068349 2.705391 0.172283 18 1 0 -0.859713 -2.231405 0.446960 19 8 0 -1.338352 1.299342 -0.449736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397368 0.000000 3 C 2.422383 1.399184 0.000000 4 C 2.803749 2.432824 1.410002 0.000000 5 C 2.424570 2.803096 2.431545 1.403085 0.000000 6 C 1.399210 2.422533 2.798513 2.424664 1.396544 7 H 4.458778 3.244848 2.180568 2.898204 4.218386 8 H 1.088625 2.157936 3.408571 3.892366 3.409884 9 H 2.157966 1.089424 2.161467 3.421239 3.892491 10 C 3.811987 2.534823 1.502932 2.500748 3.793622 11 C 4.285087 3.779637 2.491982 1.481597 2.515435 12 H 3.409308 3.891325 3.419995 2.164229 1.088240 13 H 2.159639 3.408730 3.887891 3.411169 2.156489 14 H 4.800527 4.200916 2.903808 2.148396 3.174492 15 S 5.193891 4.390059 3.086424 2.732867 3.904154 16 O 6.459306 5.581604 4.209222 3.851860 5.049961 17 H 4.080158 2.692461 2.194463 3.443777 4.612906 18 H 4.839912 4.595294 3.432272 2.169462 2.660458 19 O 4.651033 3.520196 2.391832 2.884217 4.196306 6 7 8 9 10 6 C 0.000000 7 H 4.846616 0.000000 8 H 2.160092 5.347675 0.000000 9 H 3.409021 3.462295 2.483800 0.000000 10 C 4.300334 1.106694 4.689957 2.755206 0.000000 11 C 3.791395 2.921891 5.373681 4.651964 2.840829 12 H 2.156361 4.988362 4.306195 4.980714 4.663505 13 H 1.089380 5.917762 2.486471 4.306916 5.389618 14 H 4.387329 2.649933 5.869224 4.987245 2.994114 15 S 4.994744 3.022832 6.227669 5.008920 2.711062 16 O 6.235286 3.417944 7.510046 6.133586 3.526267 17 H 4.861735 1.803776 4.770777 2.460537 1.108788 18 H 4.050042 4.012668 5.909562 5.552568 3.929717 19 O 4.921384 2.082616 5.571581 3.822868 1.431876 11 12 13 14 15 11 C 0.000000 12 H 2.738898 0.000000 13 H 4.669347 2.480883 0.000000 14 H 1.110152 3.377171 5.263978 0.000000 15 S 1.843886 4.237659 5.933049 2.450770 0.000000 16 O 2.618502 5.253766 7.167409 2.683808 1.461697 17 H 3.931602 5.566784 5.932367 4.091655 3.582369 18 H 1.104882 2.427128 4.738915 1.752171 2.425277 19 O 2.728966 4.889809 5.971796 3.137273 1.687794 16 17 18 19 16 O 0.000000 17 H 4.359863 0.000000 18 H 3.026805 5.007360 0.000000 19 O 2.581035 1.994189 3.674144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3864937 0.6968783 0.5727842 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0708067078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782241748304E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110777 0.000079711 0.000384156 2 6 0.000018640 0.000012240 0.000248438 3 6 0.000007399 -0.000037531 -0.000090328 4 6 0.000013416 -0.000045925 -0.000261579 5 6 0.000112698 0.000022896 -0.000178188 6 6 0.000114048 0.000076616 0.000161338 7 1 -0.000014843 -0.000002610 -0.000029652 8 1 -0.000003565 0.000004682 0.000059567 9 1 -0.000003188 -0.000003178 0.000034829 10 6 -0.000058345 -0.000069932 -0.000260273 11 6 -0.000000080 -0.000197456 -0.000403194 12 1 0.000013699 0.000007079 -0.000029784 13 1 0.000011127 0.000010716 0.000021647 14 1 0.000013846 -0.000050486 -0.000057161 15 16 -0.000715459 -0.000004786 0.000202656 16 8 0.000280367 0.000408936 0.000795558 17 1 -0.000004640 -0.000006779 -0.000023200 18 1 0.000009284 0.000016400 -0.000061978 19 8 0.000094818 -0.000220594 -0.000512851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795558 RMS 0.000207203 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025515749 at pt 95 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 11.83742 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.204479 0.306441 -0.253420 2 6 0 2.156933 1.203083 -0.027388 3 6 0 0.872833 0.723817 0.254375 4 6 0 0.633586 -0.664774 0.303659 5 6 0 1.690553 -1.558762 0.074149 6 6 0 2.969930 -1.072053 -0.202419 7 1 0 -0.678344 1.637003 1.485433 8 1 0 4.202764 0.680971 -0.473044 9 1 0 2.340544 2.275828 -0.075903 10 6 0 -0.290778 1.654818 0.448993 11 6 0 -0.736134 -1.150414 0.592524 12 1 0 1.515406 -2.632101 0.113506 13 1 0 3.788042 -1.768992 -0.380463 14 1 0 -0.994869 -1.002926 1.662201 15 16 0 -1.963753 -0.270985 -0.465376 16 8 0 -3.199764 -0.313075 0.314232 17 1 0 -0.069825 2.703297 0.163969 18 1 0 -0.856923 -2.235823 0.424468 19 8 0 -1.336096 1.294856 -0.461131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397286 0.000000 3 C 2.422526 1.399286 0.000000 4 C 2.804120 2.432914 1.409913 0.000000 5 C 2.424511 2.802786 2.431320 1.403235 0.000000 6 C 1.399236 2.422363 2.798504 2.424973 1.396488 7 H 4.457613 3.242793 2.180724 2.901021 4.220937 8 H 1.088614 2.157923 3.408727 3.892728 3.409843 9 H 2.157865 1.089425 2.161480 3.421245 3.892183 10 C 3.811604 2.534224 1.502873 2.501215 3.793847 11 C 4.285613 3.780619 2.493163 1.481696 2.514811 12 H 3.409198 3.891021 3.419785 2.164287 1.088247 13 H 2.159655 3.408579 3.887874 3.411439 2.156462 14 H 4.797768 4.201791 2.907220 2.147522 3.168968 15 S 5.204706 4.398269 3.090937 2.737272 3.911958 16 O 6.459129 5.577602 4.202948 3.849464 5.052185 17 H 4.079240 2.691786 2.194337 3.443574 4.612174 18 H 4.839175 4.594951 3.432266 2.168964 2.659091 19 O 4.651551 3.521052 2.391108 2.881788 4.194075 6 7 8 9 10 6 C 0.000000 7 H 4.847445 0.000000 8 H 2.160142 5.345544 0.000000 9 H 3.408877 3.458258 2.483778 0.000000 10 C 4.300276 1.106676 4.689397 2.754092 0.000000 11 C 3.791172 2.927511 5.374209 4.653158 2.843988 12 H 2.156200 4.991990 4.306087 4.980411 4.663960 13 H 1.089372 5.918697 2.486541 4.306806 5.389549 14 H 4.381919 2.664706 5.866019 4.989611 3.005199 15 S 5.005206 3.016347 6.239569 5.016465 2.709914 16 O 6.237635 3.395891 7.510350 6.127776 3.514678 17 H 4.860824 1.803759 4.769759 2.459704 1.108768 18 H 4.048722 4.019491 5.908777 5.552401 3.931692 19 O 4.920472 2.082981 5.572788 3.824707 1.431987 11 12 13 14 15 11 C 0.000000 12 H 2.737570 0.000000 13 H 4.668781 2.480693 0.000000 14 H 1.110363 3.369592 5.256955 0.000000 15 S 1.843800 4.244352 5.944273 2.449706 0.000000 16 O 2.616879 5.258422 7.171592 2.674785 1.461945 17 H 3.934300 5.566145 5.931350 4.103230 3.581814 18 H 1.104963 2.425217 4.737251 1.752440 2.424352 19 O 2.729375 4.886948 5.970801 3.147186 1.686959 16 17 18 19 16 O 0.000000 17 H 4.349437 0.000000 18 H 3.032823 5.008222 0.000000 19 O 2.580676 1.994466 3.671455 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912523 0.6959768 0.5721379 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652809354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000135 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783286016128E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096497 0.000071557 0.000355740 2 6 0.000011228 0.000009096 0.000230397 3 6 0.000006325 -0.000034352 -0.000084519 4 6 0.000011132 -0.000041969 -0.000240984 5 6 0.000104493 0.000022467 -0.000164324 6 6 0.000099989 0.000070634 0.000149346 7 1 -0.000013443 -0.000001830 -0.000027827 8 1 -0.000005253 0.000003528 0.000055286 9 1 -0.000003782 -0.000003644 0.000032316 10 6 -0.000054319 -0.000063728 -0.000243961 11 6 -0.000002718 -0.000184541 -0.000374013 12 1 0.000012979 0.000007208 -0.000027515 13 1 0.000009596 0.000009899 0.000019979 14 1 0.000013420 -0.000047401 -0.000056514 15 16 -0.000657668 -0.000003725 0.000202709 16 8 0.000286229 0.000380472 0.000722852 17 1 -0.000004287 -0.000006402 -0.000022199 18 1 0.000008650 0.000018687 -0.000057486 19 8 0.000080932 -0.000205954 -0.000469279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000722852 RMS 0.000191367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.028011199 at pt 143 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.10670 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.207659 0.308942 -0.242086 2 6 0 2.157796 1.203773 -0.020170 3 6 0 0.872207 0.722551 0.251815 4 6 0 0.633813 -0.666271 0.295908 5 6 0 1.693081 -1.558457 0.069089 6 6 0 2.973759 -1.069918 -0.197777 7 1 0 -0.683829 1.636621 1.476334 8 1 0 4.207129 0.685035 -0.453443 9 1 0 2.340706 2.276840 -0.064023 10 6 0 -0.292582 1.653050 0.441269 11 6 0 -0.735466 -1.156111 0.580275 12 1 0 1.518648 -2.632089 0.103510 13 1 0 3.793476 -1.765617 -0.373223 14 1 0 -0.992155 -1.019789 1.652143 15 16 0 -1.970510 -0.271022 -0.464009 16 8 0 -3.195764 -0.304093 0.333280 17 1 0 -0.071291 2.701200 0.155367 18 1 0 -0.854139 -2.240145 0.401652 19 8 0 -1.333984 1.290356 -0.472422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397205 0.000000 3 C 2.422674 1.399389 0.000000 4 C 2.804490 2.433001 1.409824 0.000000 5 C 2.424450 2.802471 2.431095 1.403386 0.000000 6 C 1.399259 2.422191 2.798499 2.425284 1.396432 7 H 4.456386 3.240635 2.180875 2.903945 4.223573 8 H 1.088604 2.157911 3.408886 3.893090 3.409800 9 H 2.157762 1.089428 2.161494 3.421248 3.891869 10 C 3.811206 2.533600 1.502815 2.501717 3.794095 11 C 4.286128 3.781607 2.494368 1.481800 2.514167 12 H 3.409085 3.890712 3.419575 2.164345 1.088254 13 H 2.159670 3.408426 3.887861 3.411711 2.156435 14 H 4.795005 4.202744 2.910759 2.146654 3.163340 15 S 5.215271 4.406237 3.095260 2.741568 3.919641 16 O 6.458381 5.573078 4.196311 3.846847 5.054111 17 H 4.078282 2.691084 2.194206 3.443368 4.611413 18 H 4.838435 4.594590 3.432243 2.168470 2.657749 19 O 4.652177 3.522010 2.390440 2.879400 4.191909 6 7 8 9 10 6 C 0.000000 7 H 4.848293 0.000000 8 H 2.160192 5.343316 0.000000 9 H 3.408729 3.454040 2.483753 0.000000 10 C 4.300223 1.106663 4.688813 2.752933 0.000000 11 C 3.790929 2.933418 5.374722 4.654364 2.847254 12 H 2.156038 4.995741 4.305977 4.980103 4.664445 13 H 1.089365 5.919658 2.486612 4.306693 5.389485 14 H 4.376436 2.680017 5.862805 4.992089 3.016569 15 S 5.015467 3.009913 6.251191 5.023761 2.708694 16 O 6.239513 3.373835 7.510003 6.121402 3.502933 17 H 4.859873 1.803742 4.768695 2.458850 1.108751 18 H 4.047413 4.026569 5.907987 5.552211 3.933686 19 O 4.919651 2.083327 5.574111 3.826655 1.432095 11 12 13 14 15 11 C 0.000000 12 H 2.736210 0.000000 13 H 4.668187 2.480502 0.000000 14 H 1.110574 3.361831 5.249822 0.000000 15 S 1.843704 4.250992 5.955300 2.448658 0.000000 16 O 2.615341 5.262892 7.175282 2.665991 1.462194 17 H 3.937070 5.565479 5.930285 4.115105 3.581168 18 H 1.105043 2.423351 4.735603 1.752725 2.423447 19 O 2.729761 4.884135 5.969896 3.157118 1.686161 16 17 18 19 16 O 0.000000 17 H 4.338868 0.000000 18 H 3.039108 5.009032 0.000000 19 O 2.580242 1.994741 3.668610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957265 0.6951299 0.5715403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615100322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784246961295E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.29D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083266 0.000063650 0.000327287 2 6 0.000004666 0.000005939 0.000211404 3 6 0.000005784 -0.000031224 -0.000079340 4 6 0.000009135 -0.000038190 -0.000220896 5 6 0.000096841 0.000021965 -0.000149940 6 6 0.000086850 0.000064439 0.000138398 7 1 -0.000011997 -0.000001131 -0.000025885 8 1 -0.000006828 0.000002414 0.000051013 9 1 -0.000004286 -0.000004050 0.000029650 10 6 -0.000049801 -0.000057617 -0.000227060 11 6 -0.000005273 -0.000171614 -0.000345292 12 1 0.000012284 0.000007275 -0.000025147 13 1 0.000008124 0.000009087 0.000018511 14 1 0.000013031 -0.000044286 -0.000056062 15 16 -0.000601949 -0.000001846 0.000201855 16 8 0.000288974 0.000350336 0.000650964 17 1 -0.000003906 -0.000006025 -0.000021084 18 1 0.000008034 0.000021133 -0.000052978 19 8 0.000067051 -0.000190256 -0.000425396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650964 RMS 0.000175683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.031009981 at pt 143 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.37598 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.210686 0.311394 -0.230718 2 6 0 2.158525 1.204420 -0.012971 3 6 0 0.871505 0.721275 0.249193 4 6 0 0.634008 -0.667765 0.288142 5 6 0 1.695579 -1.558148 0.064075 6 6 0 2.977492 -1.067807 -0.193079 7 1 0 -0.689195 1.636474 1.467168 8 1 0 4.211282 0.689027 -0.433790 9 1 0 2.340700 2.277795 -0.052176 10 6 0 -0.294396 1.651337 0.433437 11 6 0 -0.734814 -1.161855 0.567895 12 1 0 1.521899 -2.632055 0.093585 13 1 0 3.798804 -1.762270 -0.365896 14 1 0 -0.989433 -1.036949 1.641863 15 16 0 -1.977171 -0.271035 -0.462564 16 8 0 -3.191357 -0.295081 0.352243 17 1 0 -0.072733 2.699103 0.146476 18 1 0 -0.851361 -2.244362 0.378460 19 8 0 -1.332037 1.285865 -0.483582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397122 0.000000 3 C 2.422826 1.399493 0.000000 4 C 2.804860 2.433084 1.409736 0.000000 5 C 2.424385 2.802148 2.430871 1.403538 0.000000 6 C 1.399282 2.422015 2.798500 2.425598 1.396376 7 H 4.455079 3.238363 2.181017 2.906972 4.226278 8 H 1.088593 2.157899 3.409049 3.893450 3.409754 9 H 2.157657 1.089430 2.161507 3.421248 3.891549 10 C 3.810794 2.532950 1.502759 2.502255 3.794366 11 C 4.286633 3.782602 2.495599 1.481912 2.513502 12 H 3.408968 3.890396 3.419364 2.164402 1.088261 13 H 2.159685 3.408272 3.887855 3.411985 2.156409 14 H 4.792243 4.203791 2.914442 2.145791 3.157586 15 S 5.225595 4.413964 3.099392 2.745762 3.927225 16 O 6.457075 5.568045 4.189325 3.844011 5.055741 17 H 4.077287 2.690356 2.194069 3.443160 4.610629 18 H 4.837687 4.594206 3.432198 2.167980 2.656432 19 O 4.652942 3.523086 2.389836 2.877075 4.189844 6 7 8 9 10 6 C 0.000000 7 H 4.849139 0.000000 8 H 2.160241 5.340971 0.000000 9 H 3.408578 3.449633 2.483725 0.000000 10 C 4.300176 1.106656 4.688203 2.751727 0.000000 11 C 3.790666 2.939629 5.375221 4.655585 2.850631 12 H 2.155875 4.999601 4.305866 4.979790 4.664962 13 H 1.089357 5.920619 2.486686 4.306578 5.389428 14 H 4.370865 2.695896 5.859587 4.994706 3.028242 15 S 5.025550 3.003554 6.262546 5.030801 2.707409 16 O 6.240928 3.351832 7.509019 6.114483 3.491063 17 H 4.858887 1.803728 4.767588 2.457972 1.108736 18 H 4.046116 4.033915 5.907188 5.551991 3.935696 19 O 4.918964 2.083650 5.575578 3.828712 1.432198 11 12 13 14 15 11 C 0.000000 12 H 2.734815 0.000000 13 H 4.667565 2.480311 0.000000 14 H 1.110783 3.353851 5.242557 0.000000 15 S 1.843599 4.257606 5.966156 2.447624 0.000000 16 O 2.613887 5.267175 7.178490 2.657434 1.462442 17 H 3.939916 5.564790 5.929180 4.127300 3.580437 18 H 1.105120 2.421533 4.733974 1.753025 2.422559 19 O 2.730130 4.881410 5.969129 3.167074 1.685401 16 17 18 19 16 O 0.000000 17 H 4.328197 0.000000 18 H 3.045647 5.009783 0.000000 19 O 2.579741 1.995009 3.665606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999119 0.6943347 0.5709876 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592242910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785125034223E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071016 0.000056004 0.000298830 2 6 -0.000001072 0.000002863 0.000191830 3 6 0.000005741 -0.000028089 -0.000074462 4 6 0.000007381 -0.000034593 -0.000201145 5 6 0.000089574 0.000021417 -0.000135252 6 6 0.000074487 0.000058131 0.000128106 7 1 -0.000010535 -0.000000520 -0.000023864 8 1 -0.000008300 0.000001348 0.000046739 9 1 -0.000004699 -0.000004397 0.000026905 10 6 -0.000044964 -0.000051643 -0.000209651 11 6 -0.000007716 -0.000158635 -0.000316808 12 1 0.000011601 0.000007291 -0.000022728 13 1 0.000006688 0.000008286 0.000017164 14 1 0.000012673 -0.000041123 -0.000055794 15 16 -0.000548139 0.000000401 0.000200049 16 8 0.000288726 0.000318987 0.000580100 17 1 -0.000003509 -0.000005655 -0.000019849 18 1 0.000007431 0.000023741 -0.000048401 19 8 0.000053615 -0.000173814 -0.000381770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580100 RMS 0.000160199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034653112 at pt 143 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.64526 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.213564 0.313793 -0.219319 2 6 0 2.159123 1.205021 -0.005815 3 6 0 0.870728 0.719988 0.246491 4 6 0 0.634174 -0.669256 0.280351 5 6 0 1.698050 -1.557836 0.059126 6 6 0 2.981138 -1.065725 -0.188295 7 1 0 -0.694412 1.636564 1.457948 8 1 0 4.215225 0.692940 -0.414089 9 1 0 2.340528 2.278689 -0.040405 10 6 0 -0.296210 1.649682 0.425500 11 6 0 -0.734179 -1.167646 0.555359 12 1 0 1.525167 -2.632002 0.083769 13 1 0 3.804038 -1.758959 -0.358429 14 1 0 -0.986702 -1.054431 1.631332 15 16 0 -1.983741 -0.271012 -0.461043 16 8 0 -3.186546 -0.286069 0.371119 17 1 0 -0.074140 2.697008 0.137301 18 1 0 -0.848588 -2.248462 0.354844 19 8 0 -1.330271 1.281403 -0.494587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397040 0.000000 3 C 2.422984 1.399598 0.000000 4 C 2.805229 2.433162 1.409646 0.000000 5 C 2.424316 2.801819 2.430648 1.403691 0.000000 6 C 1.399305 2.421838 2.798506 2.425914 1.396318 7 H 4.453675 3.235968 2.181148 2.910099 4.229039 8 H 1.088583 2.157886 3.409216 3.893810 3.409706 9 H 2.157549 1.089434 2.161520 3.421244 3.891222 10 C 3.810368 2.532274 1.502704 2.502829 3.794665 11 C 4.287127 3.783604 2.496856 1.482029 2.512814 12 H 3.408849 3.890073 3.419152 2.164459 1.088268 13 H 2.159701 3.408117 3.887854 3.412262 2.156382 14 H 4.789486 4.204947 2.918286 2.144934 3.151688 15 S 5.235686 4.421450 3.103333 2.749862 3.934727 16 O 6.455220 5.562518 4.182004 3.840959 5.057076 17 H 4.076260 2.689604 2.193925 3.442950 4.609823 18 H 4.836930 4.593794 3.432125 2.167492 2.655142 19 O 4.653867 3.524287 2.389305 2.874829 4.187912 6 7 8 9 10 6 C 0.000000 7 H 4.849964 0.000000 8 H 2.160291 5.338491 0.000000 9 H 3.408424 3.445032 2.483692 0.000000 10 C 4.300138 1.106655 4.687570 2.750473 0.000000 11 C 3.790381 2.946157 5.375705 4.656821 2.854123 12 H 2.155712 5.003554 4.305753 4.979469 4.665513 13 H 1.089350 5.921558 2.486761 4.306460 5.389379 14 H 4.365194 2.712370 5.856372 4.997484 3.040236 15 S 5.035472 2.997289 6.273642 5.037580 2.706064 16 O 6.241886 3.329932 7.507411 6.107035 3.479100 17 H 4.857870 1.803715 4.766442 2.457070 1.108723 18 H 4.044832 4.041539 5.906378 5.551736 3.937721 19 O 4.918442 2.083950 5.577212 3.830878 1.432296 11 12 13 14 15 11 C 0.000000 12 H 2.733382 0.000000 13 H 4.666912 2.480120 0.000000 14 H 1.110992 3.345618 5.235140 0.000000 15 S 1.843483 4.264215 5.976863 2.446603 0.000000 16 O 2.612514 5.271263 7.181219 2.649119 1.462690 17 H 3.942839 5.564081 5.928040 4.139830 3.579628 18 H 1.105196 2.419772 4.732367 1.753342 2.421684 19 O 2.730486 4.878807 5.968539 3.177057 1.684678 16 17 18 19 16 O 0.000000 17 H 4.317464 0.000000 18 H 3.052425 5.010467 0.000000 19 O 2.579181 1.995266 3.662444 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4038029 0.6935888 0.5704767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0581984930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785920893082E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059672 0.000048683 0.000270408 2 6 -0.000005996 -0.000000064 0.000172030 3 6 0.000006155 -0.000024951 -0.000069663 4 6 0.000005816 -0.000031141 -0.000181637 5 6 0.000082595 0.000020843 -0.000120515 6 6 0.000062787 0.000051777 0.000118174 7 1 -0.000009094 0.000000004 -0.000021794 8 1 -0.000009662 0.000000337 0.000042467 9 1 -0.000005019 -0.000004685 0.000024130 10 6 -0.000039943 -0.000045846 -0.000191782 11 6 -0.000010059 -0.000145617 -0.000288353 12 1 0.000010919 0.000007253 -0.000020295 13 1 0.000005286 0.000007499 0.000015888 14 1 0.000012339 -0.000037892 -0.000055682 15 16 -0.000496080 0.000002711 0.000197304 16 8 0.000285579 0.000286877 0.000510454 17 1 -0.000003110 -0.000005295 -0.000018498 18 1 0.000006843 0.000026496 -0.000043726 19 8 0.000040972 -0.000156989 -0.000338912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510454 RMS 0.000144966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039121096 at pt 143 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 12.91454 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.216296 0.316133 -0.207891 2 6 0 2.159590 1.205575 0.001278 3 6 0 0.869879 0.718690 0.243693 4 6 0 0.634311 -0.670743 0.272531 5 6 0 1.700500 -1.557525 0.054261 6 6 0 2.984701 -1.063678 -0.183405 7 1 0 -0.699456 1.636894 1.448682 8 1 0 4.218962 0.696768 -0.394348 9 1 0 2.340190 2.279519 -0.028748 10 6 0 -0.298017 1.648090 0.417460 11 6 0 -0.733559 -1.173483 0.542646 12 1 0 1.528454 -2.631932 0.074098 13 1 0 3.809184 -1.755690 -0.350776 14 1 0 -0.983960 -1.072256 1.620521 15 16 0 -1.990224 -0.270945 -0.459445 16 8 0 -3.181335 -0.277086 0.389907 17 1 0 -0.075500 2.694920 0.127844 18 1 0 -0.845820 -2.252431 0.330763 19 8 0 -1.328698 1.276988 -0.505420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396956 0.000000 3 C 2.423149 1.399706 0.000000 4 C 2.805598 2.433234 1.409556 0.000000 5 C 2.424243 2.801481 2.430426 1.403847 0.000000 6 C 1.399326 2.421658 2.798521 2.426234 1.396259 7 H 4.452164 3.233444 2.181264 2.913323 4.231846 8 H 1.088572 2.157873 3.409389 3.894168 3.409654 9 H 2.157439 1.089438 2.161533 3.421234 3.890887 10 C 3.809931 2.531573 1.502652 2.503443 3.794991 11 C 4.287612 3.784615 2.498140 1.482153 2.512102 12 H 3.408726 3.889743 3.418940 2.164517 1.088276 13 H 2.159718 3.407960 3.887861 3.412542 2.156356 14 H 4.786739 4.206230 2.922305 2.144083 3.145630 15 S 5.245550 4.428695 3.107084 2.753872 3.942160 16 O 6.452826 5.556510 4.174361 3.837694 5.058113 17 H 4.075202 2.688828 2.193775 3.442739 4.609000 18 H 4.836161 4.593349 3.432020 2.167006 2.653883 19 O 4.654969 3.525620 2.388852 2.872676 4.186138 6 7 8 9 10 6 C 0.000000 7 H 4.850754 0.000000 8 H 2.160340 5.335863 0.000000 9 H 3.408267 3.440235 2.483656 0.000000 10 C 4.300112 1.106660 4.686912 2.749171 0.000000 11 C 3.790075 2.953012 5.376176 4.658074 2.857734 12 H 2.155547 5.007589 4.305638 4.979141 4.666100 13 H 1.089342 5.922458 2.486839 4.306340 5.389342 14 H 4.359415 2.729462 5.853165 5.000446 3.052566 15 S 5.045245 2.991134 6.284481 5.044091 2.704668 16 O 6.242389 3.308179 7.505188 6.099077 3.467072 17 H 4.856827 1.803706 4.765260 2.456143 1.108713 18 H 4.043562 4.049446 5.905555 5.551440 3.939755 19 O 4.918112 2.084225 5.579026 3.833149 1.432386 11 12 13 14 15 11 C 0.000000 12 H 2.731907 0.000000 13 H 4.666228 2.479929 0.000000 14 H 1.111199 3.337101 5.227555 0.000000 15 S 1.843357 4.270834 5.987438 2.445593 0.000000 16 O 2.611219 5.275145 7.183470 2.641054 1.462937 17 H 3.945839 5.563355 5.926869 4.152710 3.578748 18 H 1.105272 2.418073 4.730783 1.753674 2.420821 19 O 2.730831 4.876353 5.968156 3.187070 1.683991 16 17 18 19 16 O 0.000000 17 H 4.306705 0.000000 18 H 3.059432 5.011073 0.000000 19 O 2.578569 1.995511 3.659122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4073934 0.6928906 0.5700052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582467127 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000121 -0.000161 -0.000278 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786635425480E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049193 0.000041728 0.000242103 2 6 -0.000010139 -0.000002794 0.000152312 3 6 0.000006979 -0.000021790 -0.000064753 4 6 0.000004418 -0.000027845 -0.000162316 5 6 0.000075820 0.000020259 -0.000105932 6 6 0.000051678 0.000045460 0.000108330 7 1 -0.000007699 0.000000434 -0.000019704 8 1 -0.000010910 -0.000000613 0.000038210 9 1 -0.000005249 -0.000004913 0.000021363 10 6 -0.000034854 -0.000040271 -0.000173540 11 6 -0.000012313 -0.000132584 -0.000259804 12 1 0.000010229 0.000007172 -0.000017881 13 1 0.000003912 0.000006732 0.000014640 14 1 0.000012027 -0.000034575 -0.000055706 15 16 -0.000445719 0.000004804 0.000193667 16 8 0.000279692 0.000254448 0.000442195 17 1 -0.000002722 -0.000004949 -0.000017037 18 1 0.000006272 0.000029386 -0.000038920 19 8 0.000029385 -0.000140090 -0.000297225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445719 RMS 0.000130046 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044682622 at pt 143 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.18382 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.218884 0.318411 -0.196439 2 6 0 2.159931 1.206080 0.008288 3 6 0 0.868962 0.717383 0.240791 4 6 0 0.634420 -0.672224 0.264679 5 6 0 1.702930 -1.557216 0.049496 6 6 0 2.988184 -1.061670 -0.178388 7 1 0 -0.704309 1.637466 1.439381 8 1 0 4.222495 0.700507 -0.374576 9 1 0 2.339690 2.280286 -0.017236 10 6 0 -0.299810 1.646566 0.409322 11 6 0 -0.732956 -1.179361 0.529738 12 1 0 1.531762 -2.631849 0.064600 13 1 0 3.814247 -1.752471 -0.342902 14 1 0 -0.981211 -1.090440 1.609407 15 16 0 -1.996623 -0.270829 -0.457770 16 8 0 -3.175728 -0.268157 0.408604 17 1 0 -0.076805 2.692842 0.118112 18 1 0 -0.843056 -2.256252 0.306184 19 8 0 -1.327328 1.272636 -0.516069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396872 0.000000 3 C 2.423321 1.399815 0.000000 4 C 2.805965 2.433299 1.409463 0.000000 5 C 2.424164 2.801134 2.430205 1.404004 0.000000 6 C 1.399347 2.421475 2.798543 2.426557 1.396199 7 H 4.450534 3.230788 2.181365 2.916640 4.234687 8 H 1.088561 2.157860 3.409567 3.894524 3.409598 9 H 2.157325 1.089442 2.161547 3.421218 3.890545 10 C 3.809481 2.530845 1.502601 2.504095 3.795347 11 C 4.288087 3.785635 2.499453 1.482283 2.511364 12 H 3.408599 3.889404 3.418728 2.164574 1.088284 13 H 2.159736 3.407802 3.887876 3.412826 2.156330 14 H 4.784008 4.207654 2.926512 2.143236 3.139397 15 S 5.255188 4.435697 3.110647 2.757796 3.949532 16 O 6.449899 5.550034 4.166409 3.834216 5.058848 17 H 4.074118 2.688031 2.193619 3.442527 4.608162 18 H 4.835377 4.592865 3.431878 2.166519 2.652657 19 O 4.656259 3.527089 2.388479 2.870628 4.184542 6 7 8 9 10 6 C 0.000000 7 H 4.851496 0.000000 8 H 2.160390 5.333078 0.000000 9 H 3.408106 3.435241 2.483616 0.000000 10 C 4.300098 1.106673 4.686231 2.747819 0.000000 11 C 3.789746 2.960200 5.376633 4.659344 2.861464 12 H 2.155381 5.011695 4.305521 4.978806 4.666724 13 H 1.089335 5.923306 2.486920 4.306217 5.389318 14 H 4.353519 2.747190 5.849977 5.003613 3.065242 15 S 5.054877 2.985104 6.295064 5.050333 2.703225 16 O 6.242438 3.286611 7.502358 6.090627 3.455006 17 H 4.855763 1.803699 4.764045 2.455193 1.108706 18 H 4.042306 4.057638 5.904715 5.551094 3.941794 19 O 4.917993 2.084476 5.581029 3.835520 1.432469 11 12 13 14 15 11 C 0.000000 12 H 2.730388 0.000000 13 H 4.665512 2.479738 0.000000 14 H 1.111405 3.328273 5.219790 0.000000 15 S 1.843220 4.277474 5.997888 2.444595 0.000000 16 O 2.610001 5.278810 7.185242 2.633245 1.463182 17 H 3.948914 5.562615 5.925675 4.165949 3.577804 18 H 1.105347 2.416443 4.729226 1.754022 2.419968 19 O 2.731169 4.874072 5.968002 3.197119 1.683341 16 17 18 19 16 O 0.000000 17 H 4.295954 0.000000 18 H 3.066654 5.011590 0.000000 19 O 2.577915 1.995740 3.655635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106766 0.6922389 0.5695711 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592206028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000120 -0.000162 -0.000287 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787269757944E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039539 0.000035194 0.000214020 2 6 -0.000013509 -0.000005292 0.000132911 3 6 0.000008149 -0.000018631 -0.000059588 4 6 0.000003152 -0.000024680 -0.000143159 5 6 0.000069225 0.000019674 -0.000091695 6 6 0.000041100 0.000039234 0.000098389 7 1 -0.000006372 0.000000773 -0.000017622 8 1 -0.000012040 -0.000001498 0.000033982 9 1 -0.000005392 -0.000005085 0.000018639 10 6 -0.000029790 -0.000034961 -0.000155016 11 6 -0.000014473 -0.000119579 -0.000231072 12 1 0.000009531 0.000007052 -0.000015523 13 1 0.000002566 0.000005991 0.000013381 14 1 0.000011735 -0.000031159 -0.000055849 15 16 -0.000397032 0.000006465 0.000189169 16 8 0.000271210 0.000222119 0.000375508 17 1 -0.000002353 -0.000004622 -0.000015477 18 1 0.000005719 0.000032396 -0.000033965 19 8 0.000019036 -0.000123389 -0.000257034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397032 RMS 0.000115508 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051720527 at pt 143 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.45310 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.221328 0.320623 -0.184970 2 6 0 2.160147 1.206534 0.015202 3 6 0 0.867978 0.716068 0.237778 4 6 0 0.634504 -0.673698 0.256792 5 6 0 1.705340 -1.556911 0.044846 6 6 0 2.991587 -1.059706 -0.173232 7 1 0 -0.708956 1.638281 1.430054 8 1 0 4.225823 0.704152 -0.354786 9 1 0 2.339031 2.280988 -0.005895 10 6 0 -0.301582 1.645111 0.401090 11 6 0 -0.732368 -1.185278 0.516623 12 1 0 1.535089 -2.631753 0.055305 13 1 0 3.819226 -1.749308 -0.334778 14 1 0 -0.978455 -1.108997 1.597963 15 16 0 -2.002938 -0.270657 -0.456017 16 8 0 -3.169727 -0.259308 0.427209 17 1 0 -0.078048 2.690776 0.108111 18 1 0 -0.840297 -2.259907 0.281078 19 8 0 -1.326166 1.268362 -0.526523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396787 0.000000 3 C 2.423499 1.399927 0.000000 4 C 2.806330 2.433357 1.409369 0.000000 5 C 2.424081 2.800778 2.429986 1.404164 0.000000 6 C 1.399367 2.421290 2.798574 2.426883 1.396138 7 H 4.448782 3.227996 2.181450 2.920047 4.237556 8 H 1.088550 2.157846 3.409750 3.894878 3.409537 9 H 2.157208 1.089447 2.161561 3.421196 3.890194 10 C 3.809020 2.530093 1.502553 2.504787 3.795734 11 C 4.288553 3.786665 2.500796 1.482418 2.510598 12 H 3.408469 3.889056 3.418514 2.164632 1.088293 13 H 2.159754 3.407643 3.887899 3.413114 2.156303 14 H 4.781302 4.209233 2.930919 2.142396 3.132979 15 S 5.264602 4.442456 3.114023 2.761637 3.956848 16 O 6.446446 5.543104 4.158161 3.830527 5.059274 17 H 4.073009 2.687214 2.193457 3.442313 4.607312 18 H 4.834578 4.592338 3.431692 2.166031 2.651467 19 O 4.657743 3.528692 2.388190 2.868694 4.183140 6 7 8 9 10 6 C 0.000000 7 H 4.852183 0.000000 8 H 2.160439 5.330131 0.000000 9 H 3.407942 3.430050 2.483571 0.000000 10 C 4.300099 1.106692 4.685526 2.746418 0.000000 11 C 3.789394 2.967725 5.377077 4.660634 2.865315 12 H 2.155214 5.015862 4.305402 4.978463 4.667387 13 H 1.089327 5.924089 2.487003 4.306092 5.389308 14 H 4.347505 2.765568 5.846816 5.007002 3.078275 15 S 5.064370 2.979211 6.305392 5.056303 2.701742 16 O 6.242031 3.265262 7.498929 6.081702 3.442927 17 H 4.854681 1.803696 4.762800 2.454220 1.108701 18 H 4.041066 4.066113 5.903859 5.550694 3.943829 19 O 4.918100 2.084701 5.583226 3.837986 1.432542 11 12 13 14 15 11 C 0.000000 12 H 2.728821 0.000000 13 H 4.664763 2.479548 0.000000 14 H 1.111609 3.319109 5.211836 0.000000 15 S 1.843071 4.284141 6.008220 2.443607 0.000000 16 O 2.608858 5.282245 7.186528 2.625702 1.463425 17 H 3.952064 5.561863 5.924461 4.179554 3.576804 18 H 1.105422 2.414892 4.727700 1.754385 2.419124 19 O 2.731501 4.871981 5.968095 3.207207 1.682727 16 17 18 19 16 O 0.000000 17 H 4.285242 0.000000 18 H 3.074085 5.012006 0.000000 19 O 2.577226 1.995951 3.651982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136463 0.6916328 0.5691731 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610058811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787825259031E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030699 0.000029094 0.000186268 2 6 -0.000016156 -0.000007532 0.000114051 3 6 0.000009620 -0.000015473 -0.000054095 4 6 0.000002001 -0.000021669 -0.000124178 5 6 0.000062767 0.000019103 -0.000077966 6 6 0.000031047 0.000033175 0.000088207 7 1 -0.000005127 0.000001018 -0.000015571 8 1 -0.000013051 -0.000002313 0.000029799 9 1 -0.000005451 -0.000005204 0.000015992 10 6 -0.000024832 -0.000029953 -0.000136319 11 6 -0.000016534 -0.000106660 -0.000202116 12 1 0.000008821 0.000006900 -0.000013245 13 1 0.000001251 0.000005281 0.000012090 14 1 0.000011461 -0.000027637 -0.000056093 15 16 -0.000350043 0.000007532 0.000183853 16 8 0.000260304 0.000190273 0.000310577 17 1 -0.000002011 -0.000004320 -0.000013830 18 1 0.000005185 0.000035507 -0.000028846 19 8 0.000010050 -0.000107121 -0.000218578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350043 RMS 0.000101432 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060808190 at pt 143 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.72238 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.223630 0.322768 -0.173489 2 6 0 2.160241 1.206939 0.022008 3 6 0 0.866932 0.714747 0.234649 4 6 0 0.634562 -0.675162 0.248874 5 6 0 1.707729 -1.556612 0.040326 6 6 0 2.994909 -1.057790 -0.167925 7 1 0 -0.713388 1.639343 1.420706 8 1 0 4.228948 0.707698 -0.334992 9 1 0 2.338217 2.281625 0.005254 10 6 0 -0.303330 1.643732 0.392767 11 6 0 -0.731796 -1.191228 0.503288 12 1 0 1.538432 -2.631649 0.046234 13 1 0 3.824119 -1.746208 -0.326387 14 1 0 -0.975697 -1.127936 1.586168 15 16 0 -2.009171 -0.270426 -0.454186 16 8 0 -3.163336 -0.250560 0.445717 17 1 0 -0.079222 2.688726 0.097849 18 1 0 -0.837543 -2.263378 0.255424 19 8 0 -1.325215 1.264175 -0.536775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396701 0.000000 3 C 2.423686 1.400042 0.000000 4 C 2.806694 2.433407 1.409272 0.000000 5 C 2.423992 2.800413 2.429768 1.404327 0.000000 6 C 1.399387 2.421104 2.798614 2.427213 1.396074 7 H 4.446902 3.225070 2.181518 2.923541 4.240446 8 H 1.088540 2.157832 3.409940 3.895230 3.409473 9 H 2.157088 1.089453 2.161576 3.421168 3.889834 10 C 3.808549 2.529315 1.502507 2.505517 3.796152 11 C 4.289010 3.787706 2.502167 1.482560 2.509805 12 H 3.408335 3.888700 3.418301 2.164690 1.088302 13 H 2.159774 3.407484 3.887932 3.413405 2.156277 14 H 4.778628 4.210979 2.935535 2.141563 3.126366 15 S 5.273791 4.448973 3.117214 2.765398 3.964108 16 O 6.442473 5.535730 4.149630 3.826625 5.059386 17 H 4.071881 2.686380 2.193288 3.442099 4.606451 18 H 4.833761 4.591763 3.431457 2.165540 2.650320 19 O 4.659422 3.530428 2.387985 2.866880 4.181941 6 7 8 9 10 6 C 0.000000 7 H 4.852808 0.000000 8 H 2.160489 5.327018 0.000000 9 H 3.407775 3.424665 2.483521 0.000000 10 C 4.300114 1.106717 4.684799 2.744968 0.000000 11 C 3.789018 2.975589 5.377510 4.661945 2.869285 12 H 2.155045 5.020083 4.305281 4.978112 4.668089 13 H 1.089320 5.924800 2.487090 4.305964 5.389314 14 H 4.341368 2.784603 5.843692 5.010632 3.091670 15 S 5.073726 2.973464 6.315462 5.061999 2.700226 16 O 6.241166 3.244161 7.494907 6.072319 3.430857 17 H 4.853586 1.803697 4.761528 2.453226 1.108700 18 H 4.039845 4.074865 5.902983 5.550234 3.945853 19 O 4.918439 2.084901 5.585616 3.840539 1.432607 11 12 13 14 15 11 C 0.000000 12 H 2.727204 0.000000 13 H 4.663981 2.479358 0.000000 14 H 1.111811 3.309591 5.203687 0.000000 15 S 1.842910 4.290836 6.018432 2.442629 0.000000 16 O 2.607788 5.285432 7.187324 2.618432 1.463666 17 H 3.955286 5.561102 5.923232 4.193528 3.575756 18 H 1.105497 2.413429 4.726209 1.754764 2.418288 19 O 2.731828 4.870095 5.968443 3.217336 1.682147 16 17 18 19 16 O 0.000000 17 H 4.274597 0.000000 18 H 3.081714 5.012307 0.000000 19 O 2.576510 1.996145 3.648155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4162962 0.6910721 0.5688103 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635188404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788303536053E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.32D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022658 0.000023446 0.000158966 2 6 -0.000018122 -0.000009500 0.000095907 3 6 0.000011344 -0.000012330 -0.000048238 4 6 0.000000952 -0.000018828 -0.000105415 5 6 0.000056438 0.000018554 -0.000064891 6 6 0.000021527 0.000027347 0.000077707 7 1 -0.000003973 0.000001170 -0.000013570 8 1 -0.000013939 -0.000003056 0.000025682 9 1 -0.000005432 -0.000005275 0.000013448 10 6 -0.000020050 -0.000025286 -0.000117556 11 6 -0.000018494 -0.000093893 -0.000172938 12 1 0.000008103 0.000006722 -0.000011072 13 1 -0.000000027 0.000004609 0.000010749 14 1 0.000011205 -0.000024005 -0.000056424 15 16 -0.000304802 0.000007900 0.000177763 16 8 0.000247147 0.000159251 0.000247585 17 1 -0.000001703 -0.000004044 -0.000012109 18 1 0.000004670 0.000038696 -0.000023555 19 8 0.000002497 -0.000091476 -0.000182041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304802 RMS 0.000087916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 21 Maximum DWI gradient std dev = 0.072830957 at pt 286 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 13.99166 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.225788 0.324842 -0.162004 2 6 0 2.160217 1.207294 0.028698 3 6 0 0.865825 0.713424 0.231405 4 6 0 0.634593 -0.676614 0.240926 5 6 0 1.710093 -1.556319 0.035945 6 6 0 2.998146 -1.055925 -0.162462 7 1 0 -0.717600 1.640651 1.411343 8 1 0 4.231867 0.711142 -0.315209 9 1 0 2.337255 2.282200 0.016194 10 6 0 -0.305050 1.642430 0.384360 11 6 0 -0.731240 -1.197206 0.489725 12 1 0 1.541786 -2.631536 0.037410 13 1 0 3.828919 -1.743177 -0.317715 14 1 0 -0.972939 -1.147262 1.574002 15 16 0 -2.015319 -0.270136 -0.452276 16 8 0 -3.156559 -0.241933 0.464124 17 1 0 -0.080321 2.686696 0.087331 18 1 0 -0.834793 -2.266644 0.229206 19 8 0 -1.324476 1.260087 -0.546824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396614 0.000000 3 C 2.423879 1.400160 0.000000 4 C 2.807055 2.433450 1.409172 0.000000 5 C 2.423898 2.800039 2.429552 1.404492 0.000000 6 C 1.399407 2.420915 2.798664 2.427546 1.396009 7 H 4.444894 3.222008 2.181569 2.927119 4.243351 8 H 1.088529 2.157817 3.410136 3.895579 3.409404 9 H 2.156964 1.089459 2.161592 3.421132 3.889466 10 C 3.808066 2.528513 1.502464 2.506286 3.796602 11 C 4.289459 3.788758 2.503568 1.482707 2.508982 12 H 3.408196 3.888335 3.418086 2.164749 1.088312 13 H 2.159795 3.407323 3.887975 3.413701 2.156250 14 H 4.775994 4.212905 2.940370 2.140739 3.119553 15 S 5.282751 4.455248 3.120224 2.769077 3.971313 16 O 6.437983 5.527925 4.140826 3.822512 5.059175 17 H 4.070734 2.685531 2.193115 3.441882 4.605583 18 H 4.832925 4.591136 3.431167 2.165046 2.649218 19 O 4.661295 3.532293 2.387865 2.865190 4.180953 6 7 8 9 10 6 C 0.000000 7 H 4.853366 0.000000 8 H 2.160539 5.323739 0.000000 9 H 3.407606 3.419088 2.483467 0.000000 10 C 4.300145 1.106750 4.684049 2.743470 0.000000 11 C 3.788619 2.983789 5.377932 4.663278 2.873373 12 H 2.154874 5.024351 4.305157 4.977753 4.668829 13 H 1.089312 5.925434 2.487178 4.305835 5.389336 14 H 4.335109 2.804303 5.840616 5.014515 3.105431 15 S 5.082941 2.967871 6.325269 5.067423 2.698682 16 O 6.239839 3.223331 7.490297 6.062497 3.418813 17 H 4.852481 1.803703 4.760233 2.452213 1.108702 18 H 4.038647 4.083887 5.902088 5.549706 3.947854 19 O 4.919015 2.085077 5.588196 3.843172 1.432661 11 12 13 14 15 11 C 0.000000 12 H 2.725535 0.000000 13 H 4.663164 2.479168 0.000000 14 H 1.112011 3.299702 5.195340 0.000000 15 S 1.842738 4.297558 6.028522 2.441661 0.000000 16 O 2.606793 5.288359 7.187622 2.611445 1.463903 17 H 3.958574 5.560334 5.921992 4.207872 3.574667 18 H 1.105573 2.412066 4.724760 1.755157 2.417458 19 O 2.732151 4.868420 5.969051 3.227508 1.681602 16 17 18 19 16 O 0.000000 17 H 4.264044 0.000000 18 H 3.089537 5.012477 0.000000 19 O 2.575773 1.996318 3.644151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186207 0.6905565 0.5684820 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0667025500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788706428734E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.24D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015413 0.000018262 0.000132226 2 6 -0.000019448 -0.000011191 0.000078605 3 6 0.000013266 -0.000009228 -0.000042010 4 6 -0.000000007 -0.000016165 -0.000086915 5 6 0.000050256 0.000018031 -0.000052584 6 6 0.000012548 0.000021797 0.000066861 7 1 -0.000002913 0.000001227 -0.000011634 8 1 -0.000014703 -0.000003727 0.000021674 9 1 -0.000005343 -0.000005303 0.000011017 10 6 -0.000015497 -0.000020995 -0.000098851 11 6 -0.000020360 -0.000081340 -0.000143602 12 1 0.000007377 0.000006523 -0.000009025 13 1 -0.000001263 0.000003979 0.000009344 14 1 0.000010973 -0.000020262 -0.000056825 15 16 -0.000261310 0.000007552 0.000170941 16 8 0.000231900 0.000129343 0.000186737 17 1 -0.000001432 -0.000003799 -0.000010327 18 1 0.000004174 0.000041942 -0.000018092 19 8 -0.000003630 -0.000076645 -0.000147540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261310 RMS 0.000075078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089240368 at pt 285 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 14.26095 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001359 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058258 0.273101 -0.576016 2 6 0 2.180719 1.198816 -0.126065 3 6 0 0.934293 0.819779 0.535426 4 6 0 0.632001 -0.606528 0.667908 5 6 0 1.614035 -1.555130 0.141857 6 6 0 2.765713 -1.139832 -0.433657 7 1 0 -0.820691 1.595935 1.544346 8 1 0 3.995039 0.552545 -1.053032 9 1 0 2.378011 2.266359 -0.231232 10 6 0 0.021223 1.772414 0.884999 11 6 0 -0.573509 -1.047204 1.138320 12 1 0 1.384826 -2.614233 0.253422 13 1 0 3.505237 -1.848256 -0.807257 14 1 0 -1.201867 -0.464585 1.803879 15 16 0 -1.942443 -0.165524 -0.591663 16 8 0 -3.208366 -0.653183 -0.150686 17 1 0 0.135000 2.813652 0.608071 18 1 0 -0.834488 -2.097511 1.157645 19 8 0 -1.424154 1.184704 -0.548164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352582 0.000000 3 C 2.458737 1.461101 0.000000 4 C 2.864929 2.507626 1.463996 0.000000 5 C 2.437939 2.824381 2.501427 1.463205 0.000000 6 C 1.449906 2.430247 2.851894 2.459795 1.352794 7 H 4.614333 3.457809 2.168019 2.780162 4.221857 8 H 1.087746 2.137449 3.458725 3.951596 3.396944 9 H 2.134172 1.090703 2.182814 3.480011 3.914924 10 C 3.688642 2.452486 1.365068 2.465672 3.763224 11 C 4.227515 3.772141 2.474384 1.367017 2.456884 12 H 3.438755 3.913667 3.474902 2.183901 1.089349 13 H 2.180234 3.391610 3.940935 3.460273 2.136208 14 H 4.935255 4.234793 2.796738 2.161862 3.446870 15 S 5.019925 4.367914 3.242956 2.899787 3.888135 16 O 6.348974 5.698486 4.449942 3.926918 4.914737 17 H 4.049926 2.707696 2.149343 3.456619 4.635855 18 H 4.876356 4.648134 3.467899 2.147897 2.705784 19 O 4.574255 3.629529 2.620994 2.985819 4.148905 6 7 8 9 10 6 C 0.000000 7 H 4.925365 0.000000 8 H 2.181514 5.570125 0.000000 9 H 3.434155 3.719386 2.495455 0.000000 10 C 4.213343 1.083837 4.586421 2.654129 0.000000 11 C 3.691896 2.685544 5.313459 4.644011 2.892771 12 H 2.133726 4.925069 4.306798 5.004146 4.636914 13 H 1.090109 6.008839 2.462551 4.304939 5.302012 14 H 4.604804 2.111491 6.017003 4.941179 2.710065 15 S 4.810507 2.987240 5.998514 4.970944 3.129236 16 O 6.000543 3.692243 7.359147 6.303793 4.169701 17 H 4.861675 1.809085 4.771978 2.456635 1.083425 18 H 4.051030 3.713660 5.935842 5.593968 3.972769 19 O 4.792867 2.216276 5.479249 3.965713 2.118602 11 12 13 14 15 11 C 0.000000 12 H 2.659642 0.000000 13 H 4.589458 2.491566 0.000000 14 H 1.085011 3.703496 5.557824 0.000000 15 S 2.375749 4.216760 5.705724 2.525175 0.000000 16 O 2.959604 5.010632 6.850675 2.807477 1.426476 17 H 3.960979 5.581198 5.924107 3.736844 3.824999 18 H 1.082417 2.451525 4.770344 1.794167 2.831998 19 O 2.923909 4.792164 5.793520 2.881262 1.446939 16 17 18 19 16 O 0.000000 17 H 4.875730 0.000000 18 H 3.071336 5.036016 0.000000 19 O 2.592148 2.534030 3.745721 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9971409 0.6882253 0.5905561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9627006955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= -0.008558 0.007187 0.006246 Rot= 0.999979 0.005717 -0.002458 0.001787 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387251158833E-02 A.U. after 19 cycles NFock= 18 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.71D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117828 -0.000164650 -0.000141622 2 6 0.000097204 0.000113592 0.000080488 3 6 0.000479692 -0.000062857 0.000206137 4 6 0.000373596 0.000044242 0.000127519 5 6 -0.000099935 -0.000069505 0.000016558 6 6 0.000119221 0.000027943 -0.000141340 7 1 0.000160245 0.000096839 -0.000072187 8 1 -0.000000408 -0.000013585 -0.000026872 9 1 0.000021549 0.000004646 -0.000010495 10 6 0.000926262 0.000622731 0.001403477 11 6 0.000598001 -0.000325034 0.001378870 12 1 -0.000002800 -0.000008087 -0.000021170 13 1 0.000000461 -0.000000664 -0.000016042 14 1 0.000083457 -0.000059295 -0.000018832 15 16 -0.001733189 0.000016760 -0.001568116 16 8 -0.000161252 -0.000416097 -0.000113746 17 1 0.000202117 0.000050739 0.000269520 18 1 0.000085371 -0.000028988 0.000156154 19 8 -0.001267420 0.000171272 -0.001508300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001733189 RMS 0.000528856 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 = 0.000003003 at pt 19 Maximum DWI gradient std dev = 0.078097823 at pt 18 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26920 NET REACTION COORDINATE UP TO THIS POINT = 0.26920 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.058891 0.273146 -0.577239 2 6 0 2.183775 1.199110 -0.126103 3 6 0 0.936509 0.822352 0.538882 4 6 0 0.632779 -0.607373 0.670925 5 6 0 1.614872 -1.555889 0.140773 6 6 0 2.765605 -1.140931 -0.434726 7 1 0 -0.819623 1.599106 1.539711 8 1 0 3.995163 0.551088 -1.056283 9 1 0 2.381212 2.266614 -0.231847 10 6 0 0.036429 1.777535 0.900218 11 6 0 -0.563201 -1.050448 1.153139 12 1 0 1.384773 -2.614956 0.251480 13 1 0 3.505084 -1.848756 -0.809400 14 1 0 -1.201404 -0.462078 1.803394 15 16 0 -1.949255 -0.163958 -0.598247 16 8 0 -3.209795 -0.656884 -0.151711 17 1 0 0.157490 2.820937 0.635759 18 1 0 -0.825372 -2.100231 1.174266 19 8 0 -1.436096 1.183217 -0.560776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351577 0.000000 3 C 2.460052 1.462814 0.000000 4 C 2.866923 2.510822 1.467583 0.000000 5 C 2.438463 2.825755 2.504934 1.464668 0.000000 6 C 1.451186 2.430960 2.854467 2.460914 1.351878 7 H 4.613298 3.457649 2.165411 2.780793 4.223480 8 H 1.087815 2.136889 3.460275 3.953595 3.396775 9 H 2.133649 1.090747 2.183365 3.483076 3.916331 10 C 3.685287 2.449287 1.361279 2.469006 3.765627 11 C 4.226779 3.773970 2.476655 1.363529 2.454456 12 H 3.439561 3.915108 3.478308 2.184449 1.089415 13 H 2.180701 3.391495 3.943382 3.461580 2.135767 14 H 4.935390 4.235793 2.796323 2.160514 3.448498 15 S 5.027228 4.377535 3.254767 2.911068 3.897002 16 O 6.351571 5.704031 4.456108 3.929956 4.916419 17 H 4.047312 2.704920 2.147231 3.461278 4.639567 18 H 4.877314 4.650977 3.471229 2.146668 2.705404 19 O 4.586219 3.645911 2.639835 3.000591 4.159721 6 7 8 9 10 6 C 0.000000 7 H 4.925450 0.000000 8 H 2.181989 5.569532 0.000000 9 H 3.435154 3.718781 2.495509 0.000000 10 C 4.212828 1.083334 4.582973 2.649298 0.000000 11 C 3.689234 2.689857 5.312734 4.646575 2.901898 12 H 2.133149 4.927192 4.306764 5.005619 4.640352 13 H 1.090058 6.009090 2.461785 4.304989 5.301353 14 H 4.605125 2.112763 6.017355 4.941974 2.713636 15 S 4.817792 2.992546 6.004765 4.979445 3.155587 16 O 6.001650 3.696394 7.361309 6.309724 4.191768 17 H 4.862571 1.806862 4.768958 2.450501 1.083182 18 H 4.050213 3.717349 5.936532 5.597203 3.981817 19 O 4.803316 2.228240 5.490327 3.981681 2.157787 11 12 13 14 15 11 C 0.000000 12 H 2.656177 0.000000 13 H 4.586916 2.491635 0.000000 14 H 1.084580 3.705621 5.558830 0.000000 15 S 2.402991 4.224354 5.712525 2.532990 0.000000 16 O 2.976909 5.010655 6.851475 2.809630 1.425248 17 H 3.971738 5.585949 5.924602 3.740074 3.856261 18 H 1.082231 2.449738 4.769803 1.794644 2.855533 19 O 2.947662 4.800331 5.802580 2.889875 1.442087 16 17 18 19 16 O 0.000000 17 H 4.904484 0.000000 18 H 3.086574 5.047168 0.000000 19 O 2.588303 2.579407 3.763561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9826816 0.6853257 0.5890012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5795107087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000381 0.000093 0.000336 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423018655374E-02 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.31D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119871 -0.000099449 -0.000187067 2 6 0.000333937 0.000066530 0.000063040 3 6 0.000534277 0.000119305 0.000422063 4 6 0.000354031 0.000025448 0.000337433 5 6 0.000023208 -0.000080781 -0.000086984 6 6 0.000043882 -0.000074179 -0.000186898 7 1 0.000130647 0.000087442 -0.000063035 8 1 -0.000000998 -0.000018431 -0.000038740 9 1 0.000038689 0.000001813 -0.000009207 10 6 0.001748716 0.000802954 0.002083712 11 6 0.001165028 -0.000417276 0.002063332 12 1 -0.000000542 -0.000007775 -0.000023211 13 1 -0.000004118 -0.000005091 -0.000028069 14 1 0.000065751 -0.000028211 -0.000000712 15 16 -0.002647353 0.000336747 -0.002447147 16 8 -0.000259561 -0.000714501 -0.000190465 17 1 0.000285620 0.000047599 0.000369401 18 1 0.000125619 -0.000038210 0.000225207 19 8 -0.002056705 -0.000003934 -0.002302653 ------------------------------------------------------------------- Cartesian Forces: Max 0.002647353 RMS 0.000820472 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 = 0.000002063 at pt 14 Maximum DWI gradient std dev = 0.038760802 at pt 25 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26918 NET REACTION COORDINATE UP TO THIS POINT = 0.53839 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.059639 0.273006 -0.578568 2 6 0 2.187013 1.199303 -0.125873 3 6 0 0.939197 0.824673 0.542498 4 6 0 0.633970 -0.607899 0.674063 5 6 0 1.615679 -1.556474 0.139790 6 6 0 2.765493 -1.141989 -0.436024 7 1 0 -0.817363 1.602601 1.536609 8 1 0 3.995266 0.549556 -1.059812 9 1 0 2.384728 2.266733 -0.232209 10 6 0 0.051138 1.782359 0.915214 11 6 0 -0.553080 -1.053193 1.168016 12 1 0 1.384611 -2.615483 0.249595 13 1 0 3.504608 -1.849405 -0.812050 14 1 0 -1.200008 -0.459809 1.804273 15 16 0 -1.956403 -0.162463 -0.605029 16 8 0 -3.211360 -0.661061 -0.152765 17 1 0 0.180490 2.827823 0.664046 18 1 0 -0.815498 -2.102687 1.191989 19 8 0 -1.447784 1.182215 -0.573338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350716 0.000000 3 C 2.461178 1.464279 0.000000 4 C 2.868614 2.513528 1.470624 0.000000 5 C 2.438863 2.826890 2.507920 1.465945 0.000000 6 C 1.452257 2.431560 2.856681 2.461898 1.351086 7 H 4.612259 3.457278 2.163084 2.781485 4.224991 8 H 1.087876 2.136397 3.461595 3.955293 3.396593 9 H 2.133171 1.090783 2.183866 3.485685 3.917491 10 C 3.682473 2.446585 1.358208 2.472080 3.767874 11 C 4.226239 3.775712 2.478820 1.360648 2.452358 12 H 3.440195 3.916302 3.481215 2.184955 1.089473 13 H 2.181087 3.391388 3.945482 3.462720 2.135383 14 H 4.935538 4.236747 2.796099 2.159346 3.449821 15 S 5.034978 4.387698 3.267377 2.923101 3.906122 16 O 6.354464 5.710001 4.462950 3.933578 4.918095 17 H 4.044834 2.702256 2.145465 3.465535 4.642916 18 H 4.878060 4.653490 3.474224 2.145599 2.704828 19 O 4.598211 3.662276 2.659061 3.015662 4.170584 6 7 8 9 10 6 C 0.000000 7 H 4.925537 0.000000 8 H 2.182379 5.568815 0.000000 9 H 3.435973 3.717954 2.495487 0.000000 10 C 4.212527 1.082931 4.580030 2.645154 0.000000 11 C 3.686972 2.694243 5.312201 4.649007 2.910214 12 H 2.132626 4.929231 4.306686 5.006836 4.643513 13 H 1.090010 6.009324 2.461127 4.304990 5.300906 14 H 4.605377 2.114614 6.017696 4.942835 2.717188 15 S 4.825385 2.999912 6.011336 4.988528 3.181775 16 O 6.002858 3.702616 7.363681 6.316209 4.213641 17 H 4.863313 1.805062 4.765995 2.444742 1.082965 18 H 4.049304 3.721280 5.937041 5.600145 3.990143 19 O 4.813781 2.241880 5.501246 3.997586 2.196070 11 12 13 14 15 11 C 0.000000 12 H 2.653091 0.000000 13 H 4.584697 2.491657 0.000000 14 H 1.084178 3.707318 5.559634 0.000000 15 S 2.430309 4.232028 5.719376 2.542692 0.000000 16 O 2.994108 5.010450 6.852083 2.813545 1.424100 17 H 3.981758 5.590283 5.924954 3.743583 3.888274 18 H 1.082070 2.447763 4.769029 1.794934 2.880175 19 O 2.971508 4.808554 5.811531 2.900115 1.438005 16 17 18 19 16 O 0.000000 17 H 4.933978 0.000000 18 H 3.102710 5.057731 0.000000 19 O 2.585488 2.624961 3.782426 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9682642 0.6823235 0.5874017 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1894691865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000415 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470726914529E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.27D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-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 0.000155108 -0.000113549 -0.000237386 2 6 0.000471920 0.000047927 0.000110148 3 6 0.000627235 0.000191186 0.000555712 4 6 0.000396924 0.000033519 0.000455899 5 6 0.000058712 -0.000075615 -0.000108095 6 6 0.000031530 -0.000112643 -0.000253994 7 1 0.000128672 0.000088716 -0.000041861 8 1 -0.000001186 -0.000022792 -0.000050307 9 1 0.000051396 0.000000173 -0.000003773 10 6 0.002116829 0.000856107 0.002420276 11 6 0.001457473 -0.000391313 0.002444775 12 1 -0.000003099 -0.000006219 -0.000027383 13 1 -0.000009030 -0.000008879 -0.000040628 14 1 0.000072364 -0.000012319 0.000022846 15 16 -0.003260423 0.000467614 -0.002991353 16 8 -0.000339870 -0.000963256 -0.000236005 17 1 0.000329442 0.000044258 0.000427532 18 1 0.000152173 -0.000034700 0.000273111 19 8 -0.002436169 0.000011785 -0.002719515 ------------------------------------------------------------------- Cartesian Forces: Max 0.003260423 RMS 0.000986936 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 = 0.000001376 at pt 14 Maximum DWI gradient std dev = 0.021710232 at pt 25 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26922 NET REACTION COORDINATE UP TO THIS POINT = 0.80761 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060531 0.272661 -0.580018 2 6 0 2.190501 1.199395 -0.125288 3 6 0 0.942371 0.826772 0.546297 4 6 0 0.635594 -0.608138 0.677332 5 6 0 1.616458 -1.556913 0.138911 6 6 0 2.765388 -1.143029 -0.437595 7 1 0 -0.813976 1.606254 1.535098 8 1 0 3.995362 0.547922 -1.063665 9 1 0 2.388683 2.266720 -0.232100 10 6 0 0.065306 1.786801 0.929924 11 6 0 -0.543103 -1.055295 1.182951 12 1 0 1.384280 -2.615835 0.247684 13 1 0 3.503795 -1.850226 -0.815284 14 1 0 -1.197549 -0.457434 1.806516 15 16 0 -1.963903 -0.161005 -0.612005 16 8 0 -3.213045 -0.665779 -0.153868 17 1 0 0.203506 2.834156 0.692510 18 1 0 -0.805113 -2.104641 1.210735 19 8 0 -1.459267 1.181689 -0.585810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350025 0.000000 3 C 2.462158 1.465504 0.000000 4 C 2.870027 2.515773 1.473177 0.000000 5 C 2.439169 2.827819 2.510440 1.467026 0.000000 6 C 1.453125 2.432073 2.858592 2.462761 1.350444 7 H 4.611289 3.456775 2.161035 2.782184 4.226342 8 H 1.087931 2.135999 3.462729 3.956715 3.396425 9 H 2.132767 1.090810 2.184301 3.487865 3.918437 10 C 3.680206 2.444376 1.355754 2.474826 3.769906 11 C 4.225837 3.777262 2.480753 1.358280 2.450580 12 H 3.440686 3.917280 3.483676 2.185400 1.089521 13 H 2.181395 3.391316 3.947292 3.463707 2.135079 14 H 4.935568 4.237433 2.795818 2.158282 3.450855 15 S 5.043216 4.398484 3.280823 2.935933 3.915536 16 O 6.357675 5.716467 4.470505 3.937796 4.919750 17 H 4.042669 2.699886 2.144036 3.469340 4.645900 18 H 4.878685 4.655676 3.476832 2.144685 2.704223 19 O 4.610308 3.678750 2.678712 3.031081 4.181536 6 7 8 9 10 6 C 0.000000 7 H 4.925638 0.000000 8 H 2.182685 5.568067 0.000000 9 H 3.436644 3.717018 2.495433 0.000000 10 C 4.212416 1.082575 4.577615 2.641723 0.000000 11 C 3.685102 2.698374 5.311803 4.651185 2.917481 12 H 2.132188 4.931105 4.306593 5.007830 4.646326 13 H 1.089964 6.009550 2.460578 4.304977 5.300653 14 H 4.605535 2.116507 6.017891 4.943484 2.720258 15 S 4.833321 3.009250 6.018257 4.998318 3.207675 16 O 6.004159 3.710831 7.366270 6.323371 4.235249 17 H 4.863987 1.803598 4.763317 2.439648 1.082782 18 H 4.048477 3.725054 5.937470 5.602759 3.997475 19 O 4.824313 2.257190 5.512077 4.013617 2.233368 11 12 13 14 15 11 C 0.000000 12 H 2.650436 0.000000 13 H 4.582820 2.491667 0.000000 14 H 1.083777 3.708706 5.560247 0.000000 15 S 2.457701 4.239762 5.726301 2.554293 0.000000 16 O 3.011212 5.009926 6.852469 2.819350 1.423039 17 H 3.990712 5.594149 5.925266 3.746802 3.920512 18 H 1.081919 2.445860 4.768246 1.795064 2.905666 19 O 2.995325 4.816810 5.820409 2.911777 1.434633 16 17 18 19 16 O 0.000000 17 H 4.963740 0.000000 18 H 3.119391 5.067305 0.000000 19 O 2.583689 2.670124 3.802033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9539563 0.6792144 0.5857562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7937877964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000442 0.000092 0.000422 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524340577061E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183361 -0.000132313 -0.000269958 2 6 0.000571456 0.000025127 0.000167062 3 6 0.000703482 0.000220896 0.000641897 4 6 0.000441958 0.000056751 0.000534920 5 6 0.000077865 -0.000057445 -0.000109170 6 6 0.000017230 -0.000134869 -0.000313765 7 1 0.000127632 0.000085410 -0.000015126 8 1 -0.000001146 -0.000025618 -0.000057628 9 1 0.000061517 -0.000001781 0.000004223 10 6 0.002242924 0.000823650 0.002521627 11 6 0.001586144 -0.000300491 0.002595734 12 1 -0.000005878 -0.000003620 -0.000028714 13 1 -0.000014905 -0.000012130 -0.000051878 14 1 0.000079484 0.000001523 0.000045967 15 16 -0.003613010 0.000539880 -0.003266960 16 8 -0.000383975 -0.001149189 -0.000265637 17 1 0.000341446 0.000033654 0.000445230 18 1 0.000165708 -0.000025717 0.000297930 19 8 -0.002581293 0.000056282 -0.002875753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613010 RMS 0.001063257 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 = 0.000000925 at pt 33 Maximum DWI gradient std dev = 0.015043149 at pt 25 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26923 NET REACTION COORDINATE UP TO THIS POINT = 1.07684 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.061563 0.272133 -0.581578 2 6 0 2.194277 1.199393 -0.124346 3 6 0 0.946018 0.828698 0.550308 4 6 0 0.637626 -0.608112 0.680786 5 6 0 1.617214 -1.557216 0.138137 6 6 0 2.765247 -1.144069 -0.439457 7 1 0 -0.809578 1.609904 1.535093 8 1 0 3.995480 0.546170 -1.067788 9 1 0 2.393135 2.266585 -0.231436 10 6 0 0.078990 1.790844 0.944324 11 6 0 -0.533259 -1.056724 1.197861 12 1 0 1.383783 -2.616018 0.245793 13 1 0 3.502605 -1.851219 -0.819150 14 1 0 -1.194162 -0.454801 1.809931 15 16 0 -1.971733 -0.159548 -0.619139 16 8 0 -3.214805 -0.671030 -0.155034 17 1 0 0.226155 2.839837 0.720659 18 1 0 -0.794432 -2.106004 1.230176 19 8 0 -1.470611 1.181533 -0.598164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349466 0.000000 3 C 2.463019 1.466534 0.000000 4 C 2.871214 2.517633 1.475314 0.000000 5 C 2.439396 2.828567 2.512563 1.467944 0.000000 6 C 1.453833 2.432512 2.860251 2.463527 1.349920 7 H 4.610386 3.456211 2.159213 2.782775 4.227464 8 H 1.087978 2.135677 3.463708 3.957911 3.396268 9 H 2.132425 1.090831 2.184672 3.489677 3.919196 10 C 3.678396 2.442602 1.353777 2.477199 3.771681 11 C 4.225519 3.778590 2.482418 1.356315 2.449090 12 H 3.441062 3.918069 3.485747 2.185785 1.089561 13 H 2.181647 3.391269 3.948861 3.464567 2.134838 14 H 4.935478 4.237841 2.795422 2.157294 3.451673 15 S 5.051914 4.409896 3.295073 2.949537 3.925237 16 O 6.361155 5.723424 4.478742 3.942559 4.921350 17 H 4.040849 2.697887 2.142873 3.472644 4.648490 18 H 4.879210 4.657548 3.479060 2.143898 2.703656 19 O 4.622541 3.695433 2.698810 3.046835 4.192559 6 7 8 9 10 6 C 0.000000 7 H 4.925706 0.000000 8 H 2.182929 5.567324 0.000000 9 H 3.437194 3.716076 2.495360 0.000000 10 C 4.212426 1.082266 4.575664 2.638940 0.000000 11 C 3.683555 2.702033 5.311488 4.653069 2.923658 12 H 2.131818 4.932702 4.306494 5.008628 4.648749 13 H 1.089920 6.009721 2.460126 4.304956 5.300528 14 H 4.605622 2.118124 6.017939 4.943867 2.722703 15 S 4.841544 3.020312 6.025525 5.008843 3.233251 16 O 6.005471 3.720794 7.369050 6.331225 4.256583 17 H 4.864603 1.802437 4.761015 2.435345 1.082622 18 H 4.047754 3.728428 5.937838 5.605036 4.003748 19 O 4.834884 2.274039 5.522896 4.029933 2.269756 11 12 13 14 15 11 C 0.000000 12 H 2.648185 0.000000 13 H 4.581239 2.491671 0.000000 14 H 1.083390 3.709877 5.560725 0.000000 15 S 2.485080 4.247569 5.733248 2.567522 0.000000 16 O 3.028164 5.009057 6.852553 2.826807 1.422053 17 H 3.998452 5.597496 5.925550 3.749460 3.952478 18 H 1.081778 2.444125 4.767513 1.795096 2.931670 19 O 3.018962 4.825062 5.829176 2.924539 1.431804 16 17 18 19 16 O 0.000000 17 H 4.993318 0.000000 18 H 3.136265 5.075682 0.000000 19 O 2.582743 2.714458 3.822033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9398417 0.6760116 0.5840722 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3954452913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000462 0.000092 0.000452 Rot= 1.000000 -0.000055 -0.000055 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579894098001E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.92D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204496 -0.000150600 -0.000287789 2 6 0.000641565 0.000003818 0.000223590 3 6 0.000762555 0.000226381 0.000693948 4 6 0.000483330 0.000084471 0.000587430 5 6 0.000085988 -0.000035761 -0.000097944 6 6 -0.000000359 -0.000146737 -0.000364989 7 1 0.000126686 0.000078730 0.000011231 8 1 -0.000000732 -0.000027419 -0.000061280 9 1 0.000069611 -0.000003602 0.000013370 10 6 0.002223027 0.000747139 0.002477411 11 6 0.001606770 -0.000182737 0.002593195 12 1 -0.000008444 -0.000000865 -0.000027972 13 1 -0.000021121 -0.000014650 -0.000061608 14 1 0.000085480 0.000013457 0.000064587 15 16 -0.003774256 0.000574604 -0.003351923 16 8 -0.000397628 -0.001277651 -0.000285277 17 1 0.000331751 0.000021973 0.000434217 18 1 0.000168465 -0.000014211 0.000304214 19 8 -0.002587184 0.000103660 -0.002864413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774256 RMS 0.001080287 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011738548 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.34608 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.062733 0.271437 -0.583236 2 6 0 2.198373 1.199306 -0.123044 3 6 0 0.950135 0.830491 0.554553 4 6 0 0.640053 -0.607842 0.684470 5 6 0 1.617952 -1.557399 0.137473 6 6 0 2.765033 -1.145124 -0.441628 7 1 0 -0.804263 1.613435 1.536505 8 1 0 3.995648 0.544285 -1.072122 9 1 0 2.398143 2.266341 -0.230148 10 6 0 0.092243 1.794498 0.958389 11 6 0 -0.523551 -1.057471 1.212670 12 1 0 1.383127 -2.616045 0.243965 13 1 0 3.500995 -1.852382 -0.823698 14 1 0 -1.189956 -0.451801 1.814342 15 16 0 -1.979866 -0.158075 -0.626398 16 8 0 -3.216601 -0.676800 -0.156280 17 1 0 0.248139 2.844841 0.748076 18 1 0 -0.783659 -2.106712 1.249992 19 8 0 -1.481883 1.181671 -0.610373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349013 0.000000 3 C 2.463773 1.467399 0.000000 4 C 2.872210 2.519172 1.477102 0.000000 5 C 2.439561 2.829166 2.514350 1.468724 0.000000 6 C 1.454415 2.432890 2.861693 2.464206 1.349490 7 H 4.609546 3.455637 2.157578 2.783178 4.228309 8 H 1.088019 2.135415 3.464554 3.958918 3.396121 9 H 2.132134 1.090845 2.184982 3.491180 3.919800 10 C 3.676973 2.441216 1.352173 2.479186 3.773182 11 C 4.225246 3.779688 2.483801 1.354671 2.447858 12 H 3.441350 3.918702 3.487486 2.186112 1.089594 13 H 2.181857 3.391244 3.950224 3.465320 2.134647 14 H 4.935263 4.237971 2.794876 2.156360 3.452330 15 S 5.061042 4.421938 3.310108 2.963890 3.935213 16 O 6.364863 5.730866 4.487639 3.947835 4.922870 17 H 4.039399 2.696303 2.141928 3.475437 4.650692 18 H 4.879657 4.659131 3.480926 2.143218 2.703179 19 O 4.634954 3.712423 2.719392 3.062938 4.203660 6 7 8 9 10 6 C 0.000000 7 H 4.925701 0.000000 8 H 2.183126 5.566611 0.000000 9 H 3.437649 3.715205 2.495280 0.000000 10 C 4.212509 1.082001 4.574120 2.636746 0.000000 11 C 3.682277 2.705070 5.311219 4.654647 2.928752 12 H 2.131504 4.933947 4.306395 5.009265 4.650771 13 H 1.089876 6.009799 2.459757 4.304935 5.300486 14 H 4.605652 2.119234 6.017836 4.943955 2.724436 15 S 4.849997 3.032893 6.033137 5.020137 3.258486 16 O 6.006721 3.732301 7.371998 6.339786 4.277646 17 H 4.865179 1.801535 4.759149 2.431892 1.082476 18 H 4.047153 3.731221 5.938163 5.606985 4.008950 19 O 4.845487 2.292308 5.533789 4.046688 2.305308 11 12 13 14 15 11 C 0.000000 12 H 2.646311 0.000000 13 H 4.579918 2.491677 0.000000 14 H 1.083024 3.710901 5.561106 0.000000 15 S 2.512357 4.255452 5.740160 2.582140 0.000000 16 O 3.044906 5.007831 6.852265 2.835712 1.421127 17 H 4.004920 5.600321 5.925829 3.751385 3.983803 18 H 1.081646 2.442636 4.766879 1.795076 2.957861 19 O 3.042309 4.833304 5.837813 2.938145 1.429393 16 17 18 19 16 O 0.000000 17 H 5.022373 0.000000 18 H 3.153008 5.082756 0.000000 19 O 2.582511 2.757624 3.842127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9259734 0.6727272 0.5823538 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9964998543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000474 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634874609369E-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=1.42D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.74D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218457 -0.000165160 -0.000293539 2 6 0.000689291 -0.000014023 0.000273628 3 6 0.000803769 0.000219818 0.000721686 4 6 0.000516559 0.000110114 0.000621549 5 6 0.000087609 -0.000015584 -0.000080151 6 6 -0.000021117 -0.000152330 -0.000406429 7 1 0.000124465 0.000070009 0.000034235 8 1 -0.000000008 -0.000028486 -0.000061997 9 1 0.000075950 -0.000005147 0.000022530 10 6 0.002121795 0.000653643 0.002346768 11 6 0.001559766 -0.000062401 0.002491718 12 1 -0.000010552 0.000001617 -0.000025805 13 1 -0.000027232 -0.000016358 -0.000069639 14 1 0.000089189 0.000023620 0.000077822 15 16 -0.003796041 0.000583843 -0.003306148 16 8 -0.000388261 -0.001355540 -0.000298043 17 1 0.000308878 0.000012106 0.000404606 18 1 0.000163089 -0.000002372 0.000296528 19 8 -0.002515606 0.000142630 -0.002749316 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796041 RMS 0.001059381 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= -0.0000076831 Current lowest Hessian eigenvalue = 0.0000445642 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009880141 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26924 NET REACTION COORDINATE UP TO THIS POINT = 1.61533 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.064036 0.270583 -0.584977 2 6 0 2.202816 1.199144 -0.121384 3 6 0 0.954719 0.832186 0.559051 4 6 0 0.642864 -0.607349 0.688421 5 6 0 1.618672 -1.557478 0.136926 6 6 0 2.764711 -1.146206 -0.444123 7 1 0 -0.798118 1.616779 1.539225 8 1 0 3.995889 0.542253 -1.076617 9 1 0 2.403754 2.265999 -0.228188 10 6 0 0.105115 1.797794 0.972091 11 6 0 -0.513991 -1.057548 1.227301 12 1 0 1.382319 -2.615931 0.242238 13 1 0 3.498928 -1.853708 -0.828970 14 1 0 -1.185036 -0.448374 1.819593 15 16 0 -1.988272 -0.156578 -0.633750 16 8 0 -3.218403 -0.683068 -0.157615 17 1 0 0.269256 2.849196 0.774425 18 1 0 -0.772979 -2.106739 1.269877 19 8 0 -1.493153 1.182052 -0.622410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348645 0.000000 3 C 2.464430 1.468127 0.000000 4 C 2.873043 2.520446 1.478597 0.000000 5 C 2.439678 2.829649 2.515853 1.469386 0.000000 6 C 1.454898 2.433219 2.862947 2.464803 1.349135 7 H 4.608765 3.455090 2.156100 2.783351 4.228857 8 H 1.088055 2.135202 3.465283 3.959762 3.395985 9 H 2.131890 1.090854 2.185239 3.492425 3.920286 10 C 3.675874 2.440168 1.350863 2.480797 3.774415 11 C 4.224993 3.780562 2.484907 1.353287 2.446855 12 H 3.441572 3.919213 3.488943 2.186384 1.089622 13 H 2.182035 3.391237 3.951408 3.465975 2.134495 14 H 4.934924 4.237835 2.794164 2.155468 3.452863 15 S 5.070568 4.434605 3.325903 2.978961 3.945442 16 O 6.368761 5.738784 4.497171 3.953592 4.924291 17 H 4.038318 2.695143 2.141162 3.477740 4.652537 18 H 4.880044 4.660453 3.482455 2.142633 2.702825 19 O 4.647596 3.729813 2.740499 3.079416 4.214863 6 7 8 9 10 6 C 0.000000 7 H 4.925597 0.000000 8 H 2.183287 5.565945 0.000000 9 H 3.438032 3.714461 2.495201 0.000000 10 C 4.212630 1.081775 4.572933 2.635076 0.000000 11 C 3.681223 2.707407 5.310972 4.655926 2.932815 12 H 2.131241 4.934807 4.306303 5.009777 4.652409 13 H 1.089835 6.009761 2.459457 4.304919 5.300496 14 H 4.605636 2.119710 6.017588 4.943748 2.725439 15 S 4.858618 3.046815 6.041083 5.032222 3.283377 16 O 6.007847 3.745176 7.375092 6.349064 4.298451 17 H 4.865736 1.800849 4.757744 2.429286 1.082340 18 H 4.046686 3.733332 5.938459 5.608625 4.013117 19 O 4.856128 2.311866 5.544838 4.064017 2.340092 11 12 13 14 15 11 C 0.000000 12 H 2.644787 0.000000 13 H 4.578825 2.491686 0.000000 14 H 1.082684 3.711828 5.561418 0.000000 15 S 2.539441 4.263409 5.746975 2.597927 0.000000 16 O 3.061384 5.006244 6.851543 2.845877 1.420252 17 H 4.010140 5.602655 5.926125 3.752507 4.014233 18 H 1.081522 2.441440 4.766379 1.795036 2.983934 19 O 3.065289 4.841552 5.846313 2.952389 1.427306 16 17 18 19 16 O 0.000000 17 H 5.050678 0.000000 18 H 3.169333 5.088518 0.000000 19 O 2.582865 2.799393 3.862065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9123835 0.6693731 0.5806033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5983915361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687759088117E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.49D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225895 -0.000175101 -0.000289888 2 6 0.000719204 -0.000028067 0.000314533 3 6 0.000828097 0.000207726 0.000731575 4 6 0.000539978 0.000130836 0.000641240 5 6 0.000085524 0.000001066 -0.000059527 6 6 -0.000043450 -0.000153888 -0.000437376 7 1 0.000120768 0.000060717 0.000052466 8 1 0.000000872 -0.000028996 -0.000060564 9 1 0.000080673 -0.000006428 0.000030902 10 6 0.001979891 0.000560338 0.002169297 11 6 0.001472372 0.000045968 0.002330881 12 1 -0.000012127 0.000003662 -0.000022783 13 1 -0.000032896 -0.000017258 -0.000075810 14 1 0.000090449 0.000031843 0.000086050 15 16 -0.003718820 0.000573293 -0.003175280 16 8 -0.000363341 -0.001390746 -0.000305502 17 1 0.000279595 0.000005330 0.000364831 18 1 0.000152228 0.000008276 0.000279228 19 8 -0.002404912 0.000171426 -0.002574273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003718820 RMS 0.001015211 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 = 0.000000234 at pt 33 Maximum DWI gradient std dev = 0.008540070 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 1.88457 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.065465 0.269583 -0.586787 2 6 0 2.207620 1.198916 -0.119367 3 6 0 0.959761 0.833809 0.563814 4 6 0 0.646046 -0.606652 0.692660 5 6 0 1.619377 -1.557469 0.136501 6 6 0 2.764256 -1.147322 -0.446942 7 1 0 -0.791229 1.619919 1.543120 8 1 0 3.996220 0.540063 -1.081224 9 1 0 2.410000 2.265566 -0.225531 10 6 0 0.117654 1.800781 0.985406 11 6 0 -0.504597 -1.056991 1.241685 12 1 0 1.381370 -2.615691 0.240641 13 1 0 3.496378 -1.855189 -0.834983 14 1 0 -1.179500 -0.444501 1.825546 15 16 0 -1.996916 -0.155065 -0.641164 16 8 0 -3.220181 -0.689804 -0.159049 17 1 0 0.289407 2.852973 0.799466 18 1 0 -0.762549 -2.106089 1.289551 19 8 0 -1.504491 1.182638 -0.634246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348347 0.000000 3 C 2.465000 1.468738 0.000000 4 C 2.873736 2.521503 1.479847 0.000000 5 C 2.439761 2.830046 2.517122 1.469945 0.000000 6 C 1.455302 2.433513 2.864037 2.465325 1.348841 7 H 4.608037 3.454593 2.154757 2.783283 4.229113 8 H 1.088087 2.135028 3.465909 3.960466 3.395862 9 H 2.131687 1.090858 2.185449 3.493458 3.920683 10 C 3.675044 2.439410 1.349785 2.482062 3.775402 11 C 4.224742 3.781230 2.485755 1.352114 2.446053 12 H 3.441746 3.919633 3.490164 2.186609 1.089645 13 H 2.182187 3.391247 3.952438 3.466544 2.134373 14 H 4.934470 4.237463 2.793292 2.154610 3.453301 15 S 5.080451 4.447883 3.342422 2.994707 3.955892 16 O 6.372812 5.747162 4.507310 3.959803 4.925598 17 H 4.037586 2.694384 2.140544 3.479599 4.654068 18 H 4.880384 4.661547 3.483683 2.142132 2.702606 19 O 4.660518 3.747685 2.762167 3.096296 4.226203 6 7 8 9 10 6 C 0.000000 7 H 4.925388 0.000000 8 H 2.183420 5.565335 0.000000 9 H 3.438361 3.713874 2.495129 0.000000 10 C 4.212770 1.081585 4.572050 2.633865 0.000000 11 C 3.680355 2.709035 5.310729 4.656929 2.935939 12 H 2.131021 4.935285 4.306223 5.010197 4.653695 13 H 1.089795 6.009603 2.459209 4.304912 5.300538 14 H 4.605580 2.119516 6.017205 4.943267 2.725754 15 S 4.867346 3.061919 6.049342 5.045108 3.307941 16 O 6.008801 3.759256 7.378308 6.359054 4.319020 17 H 4.866290 1.800338 4.756786 2.427464 1.082211 18 H 4.046355 3.734736 5.938736 5.609983 4.016329 19 O 4.866826 2.332570 5.556125 4.082037 2.374180 11 12 13 14 15 11 C 0.000000 12 H 2.643578 0.000000 13 H 4.577932 2.491704 0.000000 14 H 1.082374 3.712687 5.561680 0.000000 15 S 2.566244 4.271426 5.753631 2.614690 0.000000 16 O 3.077544 5.004305 6.850341 2.857126 1.419421 17 H 4.014202 5.604548 5.926455 3.752847 4.043635 18 H 1.081405 2.440552 4.766031 1.794997 3.009621 19 O 3.087854 4.849838 5.854688 2.967115 1.425474 16 17 18 19 16 O 0.000000 17 H 5.078113 0.000000 18 H 3.185005 5.093043 0.000000 19 O 2.583687 2.839652 3.881648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8990885 0.6659615 0.5788216 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2020790256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000483 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000065 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737695495104E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227822 -0.000180617 -0.000279298 2 6 0.000734619 -0.000038838 0.000345540 3 6 0.000837151 0.000193604 0.000727933 4 6 0.000553016 0.000145930 0.000648384 5 6 0.000081404 0.000013882 -0.000038759 6 6 -0.000065394 -0.000152642 -0.000457397 7 1 0.000115850 0.000052060 0.000065513 8 1 0.000001767 -0.000029062 -0.000057696 9 1 0.000083884 -0.000007528 0.000037997 10 6 0.001822805 0.000477016 0.001971514 11 6 0.001363176 0.000134986 0.002138972 12 1 -0.000013194 0.000005251 -0.000019378 13 1 -0.000037855 -0.000017425 -0.000079993 14 1 0.000089555 0.000037960 0.000090102 15 16 -0.003574010 0.000546893 -0.002993265 16 8 -0.000329115 -0.001391348 -0.000308491 17 1 0.000248722 0.000001641 0.000321278 18 1 0.000138218 0.000016892 0.000256122 19 8 -0.002278424 0.000191348 -0.002369079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574010 RMS 0.000957831 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007514664 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.15382 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067015 0.268444 -0.588648 2 6 0 2.212795 1.198628 -0.117001 3 6 0 0.965245 0.835384 0.568842 4 6 0 0.649578 -0.605772 0.697191 5 6 0 1.620067 -1.557386 0.136203 6 6 0 2.763649 -1.148476 -0.450078 7 1 0 -0.783680 1.622883 1.548038 8 1 0 3.996654 0.537709 -1.085904 9 1 0 2.416901 2.265047 -0.222170 10 6 0 0.129916 1.803521 0.998312 11 6 0 -0.495387 -1.055851 1.255757 12 1 0 1.380289 -2.615340 0.239198 13 1 0 3.493334 -1.856813 -0.841728 14 1 0 -1.173440 -0.440200 1.832077 15 16 0 -2.005758 -0.153547 -0.648614 16 8 0 -3.221914 -0.696970 -0.160585 17 1 0 0.308583 2.856270 0.823057 18 1 0 -0.752490 -2.104796 1.308777 19 8 0 -1.515967 1.183405 -0.645854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348104 0.000000 3 C 2.465490 1.469254 0.000000 4 C 2.874307 2.522383 1.480894 0.000000 5 C 2.439820 2.830380 2.518197 1.470417 0.000000 6 C 1.455643 2.433779 2.864988 2.465776 1.348596 7 H 4.607362 3.454158 2.153536 2.782997 4.229112 8 H 1.088115 2.134886 3.466444 3.961047 3.395752 9 H 2.131520 1.090857 2.185622 3.494317 3.921016 10 C 3.674432 2.438894 1.348892 2.483025 3.776172 11 C 4.224487 3.781718 2.486376 1.351115 2.445421 12 H 3.441887 3.919986 3.491192 2.186792 1.089664 13 H 2.182319 3.391272 3.953336 3.467034 2.134276 14 H 4.933918 4.236892 2.792284 2.153781 3.453661 15 S 5.090648 4.461746 3.359619 3.011063 3.966523 16 O 6.376981 5.755975 4.518016 3.966427 4.926782 17 H 4.037165 2.693976 2.140049 3.481071 4.655332 18 H 4.880687 4.662442 3.484648 2.141706 2.702520 19 O 4.673773 3.766110 2.784424 3.113600 4.237718 6 7 8 9 10 6 C 0.000000 7 H 4.925083 0.000000 8 H 2.183529 5.564786 0.000000 9 H 3.438651 3.713452 2.495065 0.000000 10 C 4.212917 1.081428 4.571422 2.633036 0.000000 11 C 3.679642 2.710011 5.310484 4.657687 2.938246 12 H 2.130839 4.935418 4.306156 5.010549 4.654677 13 H 1.089757 6.009336 2.459002 4.304915 5.300601 14 H 4.605492 2.118703 6.016709 4.942554 2.725470 15 S 4.876119 3.078061 6.057888 5.058790 3.332204 16 O 6.009544 3.774400 7.381623 6.369738 4.339385 17 H 4.866849 1.799967 4.756230 2.426324 1.082089 18 H 4.046152 3.735480 5.938998 5.611093 4.018703 19 O 4.877613 2.354262 5.567724 4.100842 2.407646 11 12 13 14 15 11 C 0.000000 12 H 2.642642 0.000000 13 H 4.577213 2.491731 0.000000 14 H 1.082094 3.713492 5.561906 0.000000 15 S 2.592682 4.279479 5.760071 2.632252 0.000000 16 O 3.093343 5.002023 6.848631 2.869300 1.418631 17 H 4.017249 5.606064 5.926829 3.752497 4.071976 18 H 1.081295 2.439959 4.765835 1.794971 3.034704 19 O 3.109980 4.858197 5.862967 2.982208 1.423848 16 17 18 19 16 O 0.000000 17 H 5.104652 0.000000 18 H 3.199852 5.096467 0.000000 19 O 2.584869 2.878396 3.900736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8860946 0.6625048 0.5770087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8081673103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784279045456E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.90D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.72D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225462 -0.000182329 -0.000263806 2 6 0.000738155 -0.000047106 0.000366830 3 6 0.000832890 0.000179314 0.000713722 4 6 0.000555793 0.000155780 0.000644040 5 6 0.000076083 0.000023377 -0.000019797 6 6 -0.000085163 -0.000149366 -0.000466544 7 1 0.000110152 0.000044765 0.000073691 8 1 0.000002581 -0.000028774 -0.000053956 9 1 0.000085694 -0.000008536 0.000043567 10 6 0.001666074 0.000408050 0.001770988 11 6 0.001244916 0.000202337 0.001935778 12 1 -0.000013836 0.000006437 -0.000015959 13 1 -0.000041912 -0.000016978 -0.000082109 14 1 0.000086913 0.000041983 0.000090947 15 16 -0.003386048 0.000508276 -0.002784724 16 8 -0.000290330 -0.001365168 -0.000307578 17 1 0.000219313 0.000000382 0.000278342 18 1 0.000122917 0.000023192 0.000230280 19 8 -0.002149654 0.000204362 -0.002153711 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386048 RMS 0.000894085 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006712063 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 2.42308 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.068680 0.267176 -0.590541 2 6 0 2.218338 1.198282 -0.114297 3 6 0 0.971145 0.836928 0.574125 4 6 0 0.653427 -0.604723 0.701999 5 6 0 1.620739 -1.557238 0.136028 6 6 0 2.762882 -1.149670 -0.453508 7 1 0 -0.775547 1.625732 1.553818 8 1 0 3.997197 0.535189 -1.090619 9 1 0 2.424457 2.264441 -0.218121 10 6 0 0.141956 1.806084 1.010797 11 6 0 -0.486379 -1.054191 1.269464 12 1 0 1.379083 -2.614888 0.237920 13 1 0 3.489804 -1.858568 -0.849159 14 1 0 -1.166943 -0.435518 1.839081 15 16 0 -2.014755 -0.152044 -0.656073 16 8 0 -3.223582 -0.704523 -0.162222 17 1 0 0.326855 2.859194 0.845146 18 1 0 -0.742886 -2.102918 1.327367 19 8 0 -1.527646 1.184337 -0.657209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347906 0.000000 3 C 2.465911 1.469691 0.000000 4 C 2.874772 2.523116 1.481774 0.000000 5 C 2.439861 2.830667 2.519113 1.470815 0.000000 6 C 1.455934 2.434024 2.865820 2.466163 1.348390 7 H 4.606737 3.453790 2.152427 2.782533 4.228901 8 H 1.088141 2.134769 3.466902 3.961524 3.395654 9 H 2.131382 1.090853 2.185764 3.495036 3.921303 10 C 3.673994 2.438569 1.348147 2.483737 3.776764 11 C 4.224225 3.782053 2.486806 1.350258 2.444929 12 H 3.442002 3.920290 3.492059 2.186940 1.089680 13 H 2.182434 3.391310 3.954122 3.467456 2.134198 14 H 4.933290 4.236168 2.791175 2.152983 3.453957 15 S 5.101113 4.476156 3.377433 3.027949 3.977287 16 O 6.381240 5.765193 4.529240 3.973417 4.927831 17 H 4.036999 2.693857 2.139654 3.482221 4.656377 18 H 4.880958 4.663171 3.485394 2.141346 2.702550 19 O 4.687413 3.785147 2.807282 3.131336 4.249445 6 7 8 9 10 6 C 0.000000 7 H 4.924702 0.000000 8 H 2.183619 5.564298 0.000000 9 H 3.438909 3.713185 2.495010 0.000000 10 C 4.213066 1.081300 4.570996 2.632516 0.000000 11 C 3.679055 2.710436 5.310233 4.658240 2.939879 12 H 2.130689 4.935268 4.306102 5.010852 4.655407 13 H 1.089721 6.008982 2.458826 4.304925 5.300679 14 H 4.605378 2.117385 6.016125 4.941662 2.724711 15 S 4.884886 3.095116 6.066686 5.073245 3.356206 16 O 6.010055 3.790483 7.385015 6.381083 4.359583 17 H 4.867414 1.799703 4.756006 2.425738 1.081974 18 H 4.046061 3.735663 5.939246 5.611990 4.020381 19 O 4.888529 2.376788 5.579706 4.120503 2.440570 11 12 13 14 15 11 C 0.000000 12 H 2.641932 0.000000 13 H 4.576639 2.491767 0.000000 14 H 1.081845 3.714246 5.562105 0.000000 15 S 2.618682 4.287535 5.766253 2.650460 0.000000 16 O 3.108742 4.999413 6.846405 2.882246 1.417880 17 H 4.019450 5.607270 5.927242 3.751595 4.099311 18 H 1.081192 2.439623 4.765778 1.794965 3.059019 19 O 3.131664 4.866666 5.871194 2.997583 1.422389 16 17 18 19 16 O 0.000000 17 H 5.130348 0.000000 18 H 3.213758 5.098964 0.000000 19 O 2.586311 2.915714 3.919240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8734011 0.6590148 0.5751643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4170063185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000480 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827395166152E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000220106 -0.000181011 -0.000244971 2 6 0.000732025 -0.000053555 0.000378985 3 6 0.000817498 0.000165817 0.000691143 4 6 0.000549009 0.000161254 0.000629268 5 6 0.000069885 0.000030315 -0.000004005 6 6 -0.000101451 -0.000144603 -0.000465315 7 1 0.000104109 0.000039108 0.000077761 8 1 0.000003277 -0.000028209 -0.000049745 9 1 0.000086233 -0.000009510 0.000047532 10 6 0.001518531 0.000354031 0.001578981 11 6 0.001126085 0.000249082 0.001734630 12 1 -0.000014178 0.000007302 -0.000012815 13 1 -0.000044945 -0.000016062 -0.000082199 14 1 0.000083050 0.000044109 0.000089480 15 16 -0.003173793 0.000461197 -0.002566964 16 8 -0.000250351 -0.001319485 -0.000303259 17 1 0.000192987 0.000000701 0.000238707 18 1 0.000107677 0.000027300 0.000203986 19 8 -0.002025753 0.000212219 -0.001941201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173793 RMS 0.000828559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006097249 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.69233 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.070456 0.265786 -0.592447 2 6 0 2.224238 1.197880 -0.111275 3 6 0 0.977430 0.838457 0.579643 4 6 0 0.657556 -0.603521 0.707052 5 6 0 1.621385 -1.557031 0.135967 6 6 0 2.761958 -1.150902 -0.457193 7 1 0 -0.766897 1.628545 1.560303 8 1 0 3.997856 0.532502 -1.095334 9 1 0 2.432655 2.263747 -0.213422 10 6 0 0.153833 1.808539 1.022861 11 6 0 -0.477589 -1.052080 1.282768 12 1 0 1.377753 -2.614344 0.236803 13 1 0 3.485814 -1.860442 -0.857197 14 1 0 -1.160092 -0.430514 1.846467 15 16 0 -2.023866 -0.150576 -0.663523 16 8 0 -3.225171 -0.712418 -0.163957 17 1 0 0.344342 2.861848 0.865761 18 1 0 -0.733785 -2.100525 1.345189 19 8 0 -1.539587 1.185425 -0.668291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347743 0.000000 3 C 2.466274 1.470063 0.000000 4 C 2.875149 2.523727 1.482516 0.000000 5 C 2.439889 2.830918 2.519899 1.471151 0.000000 6 C 1.456183 2.434251 2.866552 2.466496 1.348216 7 H 4.606162 3.453482 2.151421 2.781947 4.228537 8 H 1.088165 2.134671 3.467294 3.961912 3.395566 9 H 2.131268 1.090846 2.185884 3.495637 3.921554 10 C 3.673691 2.438391 1.347521 2.484252 3.777215 11 C 4.223959 3.782267 2.487085 1.349521 2.444549 12 H 3.442099 3.920554 3.492797 2.187059 1.089694 13 H 2.182535 3.391358 3.954815 3.467820 2.134135 14 H 4.932613 4.235341 2.790005 2.152218 3.454195 15 S 5.111803 4.491069 3.395795 3.045268 3.988127 16 O 6.385563 5.774779 4.540926 3.980714 4.928735 17 H 4.037030 2.693956 2.139340 3.483113 4.657245 18 H 4.881200 4.663761 3.485962 2.141044 2.702671 19 O 4.701488 3.804839 2.830741 3.149497 4.261413 6 7 8 9 10 6 C 0.000000 7 H 4.924271 0.000000 8 H 2.183694 5.563865 0.000000 9 H 3.439142 3.713047 2.494962 0.000000 10 C 4.213214 1.081196 4.570726 2.632232 0.000000 11 C 3.678572 2.710439 5.309979 4.658628 2.940984 12 H 2.130567 4.934905 4.306061 5.011117 4.655938 13 H 1.089687 6.008569 2.458674 4.304943 5.300768 14 H 4.605245 2.115707 6.015482 4.940650 2.723616 15 S 4.893602 3.112980 6.075705 5.088432 3.379999 16 O 6.010322 3.807400 7.388464 6.393044 4.379660 17 H 4.867981 1.799522 4.756039 2.425574 1.081866 18 H 4.046057 3.735417 5.939479 5.612708 4.021510 19 O 4.899620 2.400008 5.592132 4.141062 2.473041 11 12 13 14 15 11 C 0.000000 12 H 2.641402 0.000000 13 H 4.576185 2.491812 0.000000 14 H 1.081624 3.714941 5.562278 0.000000 15 S 2.644188 4.295550 5.772152 2.669180 0.000000 16 O 3.123714 4.996483 6.843673 2.895830 1.417168 17 H 4.020983 5.608226 5.927686 3.750301 4.125751 18 H 1.081096 2.439492 4.765833 1.794980 3.082456 19 O 3.152919 4.875275 5.879426 3.013186 1.421073 16 17 18 19 16 O 0.000000 17 H 5.155300 0.000000 18 H 3.226666 5.100721 0.000000 19 O 2.587925 2.951762 3.937117 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8610036 0.6555026 0.5732884 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0287757728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867109805495E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000212993 -0.000177445 -0.000223923 2 6 0.000718125 -0.000058645 0.000382773 3 6 0.000793293 0.000153545 0.000662023 4 6 0.000533913 0.000163318 0.000605469 5 6 0.000062862 0.000035392 0.000007810 6 6 -0.000113507 -0.000138775 -0.000454723 7 1 0.000098073 0.000034998 0.000078702 8 1 0.000003876 -0.000027444 -0.000045316 9 1 0.000085643 -0.000010471 0.000049922 10 6 0.001384479 0.000313230 0.001402186 11 6 0.001012124 0.000278250 0.001543961 12 1 -0.000014348 0.000007927 -0.000010150 13 1 -0.000046906 -0.000014834 -0.000080434 14 1 0.000078438 0.000044674 0.000086471 15 16 -0.002951512 0.000409402 -0.002351595 16 8 -0.000211359 -0.001260761 -0.000296043 17 1 0.000170340 0.000001828 0.000203721 18 1 0.000093363 0.000029582 0.000178789 19 8 -0.001909888 0.000216228 -0.001739642 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951512 RMS 0.000764238 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005656390 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 2.96159 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.072342 0.264280 -0.594342 2 6 0 2.230479 1.197420 -0.107965 3 6 0 0.984062 0.839981 0.585364 4 6 0 0.661916 -0.602178 0.712303 5 6 0 1.621995 -1.556772 0.136001 6 6 0 2.760885 -1.152172 -0.461087 7 1 0 -0.757786 1.631404 1.567361 8 1 0 3.998640 0.529650 -1.100011 9 1 0 2.441463 2.262962 -0.208134 10 6 0 0.165605 1.810948 1.034520 11 6 0 -0.469026 -1.049584 1.295641 12 1 0 1.376294 -2.613713 0.235826 13 1 0 3.481408 -1.862423 -0.865733 14 1 0 -1.152954 -0.425252 1.854162 15 16 0 -2.033053 -0.149162 -0.670944 16 8 0 -3.226668 -0.720611 -0.165781 17 1 0 0.361196 2.864325 0.884989 18 1 0 -0.725207 -2.097690 1.362162 19 8 0 -1.551840 1.186661 -0.679085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347609 0.000000 3 C 2.466588 1.470382 0.000000 4 C 2.875452 2.524239 1.483144 0.000000 5 C 2.439905 2.831138 2.520577 1.471436 0.000000 6 C 1.456399 2.434463 2.867200 2.466781 1.348067 7 H 4.605635 3.453229 2.150512 2.781290 4.228075 8 H 1.088187 2.134588 3.467633 3.962227 3.395486 9 H 2.131172 1.090838 2.185985 3.496143 3.921775 10 C 3.673486 2.438318 1.346993 2.484619 3.777558 11 C 4.223691 3.782389 2.487251 1.348883 2.444253 12 H 3.442180 3.920786 3.493427 2.187153 1.089707 13 H 2.182625 3.391412 3.955428 3.468133 2.134083 14 H 4.931912 4.234457 2.788817 2.151487 3.454382 15 S 5.122682 4.506433 3.414630 3.062916 3.998988 16 O 6.389930 5.784690 4.553011 3.988250 4.929479 17 H 4.037199 2.694206 2.139090 3.483805 4.657971 18 H 4.881412 4.664236 3.486391 2.140790 2.702854 19 O 4.716040 3.825210 2.854789 3.168063 4.273643 6 7 8 9 10 6 C 0.000000 7 H 4.923814 0.000000 8 H 2.183755 5.563482 0.000000 9 H 3.439354 3.713011 2.494917 0.000000 10 C 4.213360 1.081113 4.570570 2.632117 0.000000 11 C 3.678171 2.710150 5.309724 4.658889 2.941698 12 H 2.130466 4.934400 4.306030 5.011352 4.656320 13 H 1.089655 6.008123 2.458542 4.304964 5.300865 14 H 4.605098 2.113823 6.014806 4.939574 2.722315 15 S 4.902236 3.131570 6.084917 5.104296 3.403636 16 O 6.010344 3.825067 7.391956 6.405561 4.399662 17 H 4.868540 1.799402 4.756252 2.425710 1.081766 18 H 4.046119 3.734877 5.939692 5.613280 4.022231 19 O 4.910933 2.423807 5.605058 4.162534 2.505154 11 12 13 14 15 11 C 0.000000 12 H 2.641006 0.000000 13 H 4.575825 2.491862 0.000000 14 H 1.081431 3.715571 5.562427 0.000000 15 S 2.669157 4.303474 5.777758 2.688301 0.000000 16 O 3.138242 4.993233 6.840464 2.909931 1.416495 17 H 4.022013 5.608988 5.928145 3.748768 4.151441 18 H 1.081008 2.439512 4.765971 1.795015 3.104954 19 O 3.173772 4.884043 5.887728 3.028980 1.419880 16 17 18 19 16 O 0.000000 17 H 5.179638 0.000000 18 H 3.238558 5.101917 0.000000 19 O 2.589637 2.986736 3.954362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8488968 0.6519783 0.5713809 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6435564741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000475 0.000104 0.000458 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903594184473E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.21D-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 0.000205181 -0.000172344 -0.000201482 2 6 0.000698092 -0.000062630 0.000379096 3 6 0.000762547 0.000142625 0.000628011 4 6 0.000512149 0.000162853 0.000574444 5 6 0.000055008 0.000039118 0.000015395 6 6 -0.000121098 -0.000132243 -0.000436238 7 1 0.000092291 0.000032133 0.000077508 8 1 0.000004422 -0.000026548 -0.000040823 9 1 0.000084077 -0.000011401 0.000050844 10 6 0.001265270 0.000282834 0.001243963 11 6 0.000906223 0.000293673 0.001368549 12 1 -0.000014459 0.000008380 -0.000008086 13 1 -0.000047814 -0.000013443 -0.000077109 14 1 0.000073481 0.000044079 0.000082527 15 16 -0.002729649 0.000356343 -0.002145904 16 8 -0.000174578 -0.001194398 -0.000286494 17 1 0.000151313 0.000003200 0.000173800 18 1 0.000080438 0.000030496 0.000155621 19 8 -0.001802893 0.000217272 -0.001553622 ------------------------------------------------------------------- Cartesian Forces: Max 0.002729649 RMS 0.000702966 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005378207 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 3.23085 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.074341 0.262664 -0.596200 2 6 0 2.237034 1.196903 -0.104405 3 6 0 0.991001 0.841511 0.591250 4 6 0 0.666460 -0.600704 0.717696 5 6 0 1.622556 -1.556460 0.136106 6 6 0 2.759683 -1.153476 -0.465132 7 1 0 -0.748253 1.634378 1.574887 8 1 0 3.999562 0.526638 -1.104607 9 1 0 2.450835 2.262080 -0.202341 10 6 0 0.177328 1.813363 1.045804 11 6 0 -0.460695 -1.046763 1.308073 12 1 0 1.374692 -2.613000 0.234953 13 1 0 3.476643 -1.864499 -0.874639 14 1 0 -1.145587 -0.419788 1.862107 15 16 0 -2.042283 -0.147820 -0.678324 16 8 0 -3.228060 -0.729064 -0.167686 17 1 0 0.377570 2.866700 0.902960 18 1 0 -0.717150 -2.094479 1.378250 19 8 0 -1.564447 1.188040 -0.689584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347497 0.000000 3 C 2.466861 1.470658 0.000000 4 C 2.875694 2.524667 1.483678 0.000000 5 C 2.439911 2.831331 2.521167 1.471678 0.000000 6 C 1.456586 2.434660 2.867778 2.467026 1.347939 7 H 4.605154 3.453019 2.149694 2.780608 4.227561 8 H 1.088207 2.134518 3.467927 3.962481 3.395412 9 H 2.131091 1.090828 2.186074 3.496569 3.921969 10 C 3.673354 2.438317 1.346544 2.484880 3.777823 11 C 4.223426 3.782442 2.487335 1.348329 2.444019 12 H 3.442248 3.920990 3.493969 2.187229 1.089718 13 H 2.182705 3.391471 3.955975 3.468405 2.134041 14 H 4.931207 4.233554 2.787644 2.150795 3.454521 15 S 5.133720 4.522191 3.433861 3.080790 4.009814 16 O 6.394326 5.794877 4.565432 3.995956 4.930045 17 H 4.037456 2.694552 2.138890 3.484346 4.658583 18 H 4.881596 4.664618 3.486716 2.140577 2.703074 19 O 4.731109 3.846266 2.879398 3.187003 4.286144 6 7 8 9 10 6 C 0.000000 7 H 4.923355 0.000000 8 H 2.183807 5.563140 0.000000 9 H 3.439545 3.713046 2.494875 0.000000 10 C 4.213505 1.081048 4.570493 2.632119 0.000000 11 C 3.677835 2.709686 5.309473 4.659056 2.942139 12 H 2.130382 4.933816 4.306007 5.011559 4.656593 13 H 1.089624 6.007667 2.458427 4.304988 5.300967 14 H 4.604939 2.111864 6.014122 4.938483 2.720922 15 S 4.910771 3.150826 6.094301 5.120770 3.427175 16 O 6.010130 3.843418 7.395480 6.418566 4.419633 17 H 4.869081 1.799327 4.756579 2.426043 1.081674 18 H 4.046221 3.734168 5.939883 5.613734 4.022666 19 O 4.922517 2.448105 5.618531 4.184908 2.537002 11 12 13 14 15 11 C 0.000000 12 H 2.640706 0.000000 13 H 4.575538 2.491916 0.000000 14 H 1.081262 3.716129 5.562551 0.000000 15 S 2.693565 4.311253 5.783084 2.707734 0.000000 16 O 3.152318 4.989655 6.836815 2.924450 1.415861 17 H 4.022685 5.609599 5.928604 3.747128 4.176539 18 H 1.080927 2.439630 4.766162 1.795067 3.126493 19 O 3.194252 4.892976 5.896170 3.044944 1.418794 16 17 18 19 16 O 0.000000 17 H 5.203496 0.000000 18 H 3.249454 5.102706 0.000000 19 O 2.591385 3.020849 3.970993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8370754 0.6484504 0.5694423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2613885055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.937074507925E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197451 -0.000166317 -0.000178330 2 6 0.000673320 -0.000065620 0.000369015 3 6 0.000727348 0.000133024 0.000590707 4 6 0.000485539 0.000160560 0.000538227 5 6 0.000046375 0.000041833 0.000018991 6 6 -0.000124424 -0.000125312 -0.000411631 7 1 0.000086903 0.000030141 0.000075029 8 1 0.000004968 -0.000025581 -0.000036364 9 1 0.000081694 -0.000012258 0.000050469 10 6 0.001160514 0.000259850 0.001105296 11 6 0.000809945 0.000299127 0.001210574 12 1 -0.000014584 0.000008715 -0.000006652 13 1 -0.000047748 -0.000012017 -0.000072590 14 1 0.000068496 0.000042704 0.000078079 15 16 -0.002515419 0.000304862 -0.001954054 16 8 -0.000140609 -0.001124681 -0.000275167 17 1 0.000135498 0.000004466 0.000148755 18 1 0.000069076 0.000030480 0.000134932 19 8 -0.001704340 0.000216024 -0.001385285 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515419 RMS 0.000645782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005243887 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.50012 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.076456 0.260946 -0.597992 2 6 0 2.243872 1.196328 -0.100640 3 6 0 0.998207 0.843053 0.597258 4 6 0 0.671139 -0.599108 0.723175 5 6 0 1.623051 -1.556098 0.136252 6 6 0 2.758374 -1.154812 -0.469267 7 1 0 -0.738324 1.637518 1.582809 8 1 0 4.000638 0.523468 -1.109076 9 1 0 2.460710 2.261101 -0.196143 10 6 0 0.189050 1.815821 1.056752 11 6 0 -0.452596 -1.043666 1.320062 12 1 0 1.372928 -2.612206 0.234136 13 1 0 3.471583 -1.866661 -0.883780 14 1 0 -1.138035 -0.414167 1.870257 15 16 0 -2.051527 -0.146560 -0.685654 16 8 0 -3.229338 -0.737740 -0.169659 17 1 0 0.393609 2.869026 0.919828 18 1 0 -0.709598 -2.090951 1.393456 19 8 0 -1.577433 1.189555 -0.699788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347403 0.000000 3 C 2.467102 1.470900 0.000000 4 C 2.875887 2.525025 1.484135 0.000000 5 C 2.439908 2.831499 2.521683 1.471885 0.000000 6 C 1.456749 2.434842 2.868297 2.467240 1.347828 7 H 4.604714 3.452846 2.148959 2.779938 4.227032 8 H 1.088226 2.134457 3.468184 3.962686 3.395344 9 H 2.131020 1.090817 2.186152 3.496928 3.922138 10 C 3.673272 2.438364 1.346159 2.485068 3.778030 11 C 4.223168 3.782447 2.487364 1.347845 2.443829 12 H 3.442303 3.921167 3.494437 2.187289 1.089728 13 H 2.182776 3.391531 3.956465 3.468642 2.134007 14 H 4.930514 4.232662 2.786513 2.150142 3.454617 15 S 5.144896 4.538287 3.453414 3.098791 4.020554 16 O 6.398741 5.805292 4.578122 4.003760 4.930413 17 H 4.037763 2.694949 2.138728 3.484774 4.659104 18 H 4.881752 4.664924 3.486963 2.140400 2.703310 19 O 4.746722 3.867997 2.904533 3.206278 4.298916 6 7 8 9 10 6 C 0.000000 7 H 4.922907 0.000000 8 H 2.183850 5.562833 0.000000 9 H 3.439719 3.713131 2.494833 0.000000 10 C 4.213646 1.080995 4.570469 2.632196 0.000000 11 C 3.677550 2.709137 5.309229 4.659154 2.942398 12 H 2.130313 4.933200 4.305988 5.011740 4.656789 13 H 1.089595 6.007216 2.458328 4.305012 5.301071 14 H 4.604772 2.109930 6.013447 4.937411 2.719520 15 S 4.919201 3.170704 6.103845 5.137776 3.450667 16 O 6.009693 3.862402 7.399034 6.431983 4.439610 17 H 4.869597 1.799285 4.756969 2.426494 1.081589 18 H 4.046347 3.733385 5.940049 5.614093 4.022910 19 O 4.934412 2.472858 5.632590 4.208144 2.568678 11 12 13 14 15 11 C 0.000000 12 H 2.640472 0.000000 13 H 4.575305 2.491972 0.000000 14 H 1.081116 3.716612 5.562647 0.000000 15 S 2.717402 4.318833 5.788156 2.727409 0.000000 16 O 3.165938 4.985733 6.832772 2.939304 1.415268 17 H 4.023109 5.610094 5.929053 3.745478 4.201193 18 H 1.080853 2.439805 4.766381 1.795133 3.147082 19 O 3.214394 4.902065 5.904818 3.061066 1.417804 16 17 18 19 16 O 0.000000 17 H 5.226996 0.000000 18 H 3.259387 5.103212 0.000000 19 O 2.593124 3.054306 3.987045 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8255350 0.6449261 0.5674736 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8823085807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967799405475E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190257 -0.000159848 -0.000155121 2 6 0.000645028 -0.000067667 0.000353754 3 6 0.000689496 0.000124586 0.000551584 4 6 0.000455859 0.000156981 0.000498900 5 6 0.000037166 0.000043739 0.000019242 6 6 -0.000123979 -0.000118235 -0.000382781 7 1 0.000081975 0.000028678 0.000071914 8 1 0.000005542 -0.000024588 -0.000032022 9 1 0.000078657 -0.000012992 0.000049010 10 6 0.001068848 0.000241713 0.000985558 11 6 0.000723757 0.000297796 0.001070395 12 1 -0.000014760 0.000008970 -0.000005802 13 1 -0.000046840 -0.000010652 -0.000067275 14 1 0.000063686 0.000040875 0.000073473 15 16 -0.002313454 0.000257096 -0.001778016 16 8 -0.000109549 -0.001054705 -0.000262635 17 1 0.000122372 0.000005454 0.000128092 18 1 0.000059253 0.000029894 0.000116837 19 8 -0.001613313 0.000212905 -0.001235104 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313454 RMS 0.000593170 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005230484 at pt 71 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 3.76939 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.078695 0.259130 -0.599692 2 6 0 2.250960 1.195695 -0.096722 3 6 0 1.005639 0.844611 0.603343 4 6 0 0.675908 -0.597399 0.728681 5 6 0 1.623466 -1.555687 0.136410 6 6 0 2.756984 -1.156178 -0.473433 7 1 0 -0.728013 1.640852 1.591089 8 1 0 4.001885 0.520145 -1.113372 9 1 0 2.471022 2.260023 -0.189647 10 6 0 0.200815 1.818343 1.067411 11 6 0 -0.444724 -1.040333 1.331619 12 1 0 1.370982 -2.611333 0.233322 13 1 0 3.466298 -1.868902 -0.893022 14 1 0 -1.130332 -0.408421 1.878578 15 16 0 -2.060765 -0.145390 -0.692926 16 8 0 -3.230491 -0.746610 -0.171690 17 1 0 0.409435 2.871342 0.935751 18 1 0 -0.702529 -2.087153 1.407809 19 8 0 -1.590817 1.191201 -0.709701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347323 0.000000 3 C 2.467315 1.471114 0.000000 4 C 2.876039 2.525324 1.484528 0.000000 5 C 2.439897 2.831643 2.522136 1.472063 0.000000 6 C 1.456893 2.435011 2.868765 2.467426 1.347731 7 H 4.604313 3.452702 2.148300 2.779300 4.226513 8 H 1.088244 2.134405 3.468412 3.962851 3.395278 9 H 2.130957 1.090805 2.186223 3.497230 3.922284 10 C 3.673224 2.438441 1.345829 2.485208 3.778198 11 C 4.222919 3.782419 2.487358 1.347420 2.443670 12 H 3.442347 3.921321 3.494845 2.187337 1.089738 13 H 2.182841 3.391591 3.956906 3.468850 2.133978 14 H 4.929843 4.231800 2.785441 2.149530 3.454674 15 S 5.156198 4.554661 3.473218 3.116834 4.031165 16 O 6.403166 5.815882 4.591020 4.011594 4.930561 17 H 4.038092 2.695368 2.138597 3.485118 4.659550 18 H 4.881881 4.665169 3.487154 2.140251 2.703547 19 O 4.762898 3.890375 2.930153 3.225845 4.311950 6 7 8 9 10 6 C 0.000000 7 H 4.922482 0.000000 8 H 2.183887 5.562556 0.000000 9 H 3.439875 3.713249 2.494792 0.000000 10 C 4.213784 1.080954 4.570478 2.632322 0.000000 11 C 3.677304 2.708566 5.308992 4.659203 2.942542 12 H 2.130254 4.932585 4.305972 5.011896 4.656933 13 H 1.089567 6.006781 2.458241 4.305035 5.301175 14 H 4.604598 2.108087 6.012790 4.936385 2.718164 15 S 4.927532 3.191177 6.113545 5.155229 3.474158 16 O 6.009048 3.881979 7.402615 6.445729 4.459621 17 H 4.870083 1.799267 4.757387 2.427009 1.081510 18 H 4.046482 3.732595 5.940191 5.614377 4.023033 19 O 4.946654 2.498050 5.647263 4.232183 2.600265 11 12 13 14 15 11 C 0.000000 12 H 2.640282 0.000000 13 H 4.575112 2.492028 0.000000 14 H 1.080988 3.717023 5.562713 0.000000 15 S 2.740673 4.326165 5.793009 2.747276 0.000000 16 O 3.179105 4.981444 6.828385 2.954428 1.414713 17 H 4.023369 5.610500 5.929480 3.743882 4.225535 18 H 1.080787 2.440007 4.766611 1.795211 3.166754 19 O 3.234233 4.911295 5.913734 3.077341 1.416901 16 17 18 19 16 O 0.000000 17 H 5.250245 0.000000 18 H 3.268404 5.103526 0.000000 19 O 2.594822 3.087296 4.002563 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8142715 0.6414111 0.5654763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5063714199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000473 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996019629446E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.42D-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 0.000183740 -0.000153291 -0.000132511 2 6 0.000614277 -0.000068816 0.000334629 3 6 0.000650464 0.000117121 0.000512014 4 6 0.000424709 0.000152483 0.000458389 5 6 0.000027679 0.000044977 0.000017024 6 6 -0.000120465 -0.000111200 -0.000351510 7 1 0.000077513 0.000027484 0.000068592 8 1 0.000006140 -0.000023599 -0.000027879 9 1 0.000075128 -0.000013557 0.000046713 10 6 0.000988545 0.000226492 0.000883124 11 6 0.000647395 0.000292097 0.000947298 12 1 -0.000014979 0.000009173 -0.000005425 13 1 -0.000045252 -0.000009408 -0.000061535 14 1 0.000059184 0.000038815 0.000068891 15 16 -0.002126291 0.000214401 -0.001618337 16 8 -0.000081267 -0.000986543 -0.000249411 17 1 0.000111407 0.000006105 0.000111170 18 1 0.000050857 0.000028994 0.000101232 19 8 -0.001528785 0.000208272 -0.001102468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126291 RMS 0.000545232 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005308503 at pt 71 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.03866 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.081062 0.257221 -0.601276 2 6 0 2.258260 1.195006 -0.092701 3 6 0 1.013261 0.846187 0.609467 4 6 0 0.680727 -0.595583 0.734165 5 6 0 1.623787 -1.555228 0.136552 6 6 0 2.755540 -1.157572 -0.477575 7 1 0 -0.717330 1.644390 1.599709 8 1 0 4.003320 0.516674 -1.117452 9 1 0 2.481695 2.258848 -0.182965 10 6 0 0.212652 1.820941 1.077832 11 6 0 -0.437073 -1.036795 1.342758 12 1 0 1.368834 -2.610382 0.232461 13 1 0 3.460855 -1.871213 -0.902245 14 1 0 -1.122500 -0.402572 1.887046 15 16 0 -2.069980 -0.144309 -0.700136 16 8 0 -3.231508 -0.755651 -0.173765 17 1 0 0.425147 2.873670 0.950883 18 1 0 -0.695915 -2.083120 1.421354 19 8 0 -1.604602 1.192972 -0.719336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347254 0.000000 3 C 2.467504 1.471304 0.000000 4 C 2.876158 2.525575 1.484867 0.000000 5 C 2.439879 2.831767 2.522536 1.472217 0.000000 6 C 1.457019 2.435167 2.869188 2.467588 1.347645 7 H 4.603950 3.452583 2.147709 2.778707 4.226017 8 H 1.088262 2.134358 3.468613 3.962982 3.395214 9 H 2.130901 1.090793 2.186289 3.497484 3.922407 10 C 3.673200 2.438535 1.345543 2.485315 3.778337 11 C 4.222679 3.782367 2.487329 1.347046 2.443533 12 H 3.442382 3.921453 3.495202 2.187375 1.089748 13 H 2.182900 3.391651 3.957303 3.469031 2.133954 14 H 4.929199 4.230980 2.784436 2.148957 3.454699 15 S 5.167614 4.571259 3.493211 3.134846 4.041616 16 O 6.407591 5.826594 4.604064 4.019396 4.930468 17 H 4.038426 2.695790 2.138488 3.485399 4.659937 18 H 4.881985 4.665364 3.487303 2.140126 2.703776 19 O 4.779646 3.913358 2.956211 3.245662 4.325234 6 7 8 9 10 6 C 0.000000 7 H 4.922085 0.000000 8 H 2.183917 5.562306 0.000000 9 H 3.440016 3.713387 2.494751 0.000000 10 C 4.213918 1.080922 4.570509 2.632476 0.000000 11 C 3.677088 2.708011 5.308766 4.659217 2.942615 12 H 2.130203 4.931991 4.305957 5.012030 4.657041 13 H 1.089540 6.006369 2.458167 4.305058 5.301276 14 H 4.604417 2.106367 6.012159 4.935416 2.716886 15 S 4.935775 3.212226 6.123400 5.173044 3.497684 16 O 6.008210 3.902115 7.406220 6.459720 4.479683 17 H 4.870537 1.799266 4.757811 2.427552 1.081438 18 H 4.046617 3.731837 5.940309 5.614600 4.023083 19 O 4.959268 2.523687 5.662567 4.256948 2.631837 11 12 13 14 15 11 C 0.000000 12 H 2.640120 0.000000 13 H 4.574946 2.492084 0.000000 14 H 1.080878 3.717367 5.562750 0.000000 15 S 2.763392 4.333208 5.797687 2.767296 0.000000 16 O 3.191826 4.976765 6.823700 2.969768 1.414197 17 H 4.023522 5.610838 5.929883 3.742376 4.249673 18 H 1.080728 2.440216 4.766838 1.795296 3.185556 19 O 3.253801 4.920644 5.922967 3.093769 1.416075 16 17 18 19 16 O 0.000000 17 H 5.273323 0.000000 18 H 3.276555 5.103714 0.000000 19 O 2.596460 3.119976 4.017592 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8032803 0.6379103 0.5634525 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1336565271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102197595143E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177796 -0.000146847 -0.000111184 2 6 0.000582011 -0.000069142 0.000312994 3 6 0.000611382 0.000110429 0.000473136 4 6 0.000393361 0.000147350 0.000418332 5 6 0.000018339 0.000045632 0.000013310 6 6 -0.000114694 -0.000104370 -0.000319427 7 1 0.000073477 0.000026384 0.000065296 8 1 0.000006742 -0.000022631 -0.000024002 9 1 0.000071270 -0.000013926 0.000043835 10 6 0.000917816 0.000212893 0.000795867 11 6 0.000580198 0.000283697 0.000839952 12 1 -0.000015207 0.000009340 -0.000005382 13 1 -0.000043160 -0.000008315 -0.000055681 14 1 0.000055050 0.000036664 0.000064445 15 16 -0.001954979 0.000177436 -0.001474702 16 8 -0.000055487 -0.000921399 -0.000235934 17 1 0.000102147 0.000006437 0.000097335 18 1 0.000043725 0.000027946 0.000087897 19 8 -0.001449787 0.000202424 -0.000986089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954979 RMS 0.000501836 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005448786 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.30793 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.083560 0.255224 -0.602726 2 6 0 2.265733 1.194264 -0.088626 3 6 0 1.021039 0.847781 0.615592 4 6 0 0.685564 -0.593672 0.739586 5 6 0 1.624006 -1.554723 0.136656 6 6 0 2.754066 -1.158990 -0.481647 7 1 0 -0.706282 1.648127 1.608666 8 1 0 4.004953 0.513060 -1.121286 9 1 0 2.492656 2.257580 -0.176200 10 6 0 0.224585 1.823615 1.088063 11 6 0 -0.429633 -1.033079 1.353503 12 1 0 1.366468 -2.609355 0.231513 13 1 0 3.455314 -1.873588 -0.911346 14 1 0 -1.114560 -0.396637 1.895638 15 16 0 -2.079163 -0.143316 -0.707286 16 8 0 -3.232378 -0.764841 -0.175873 17 1 0 0.440818 2.876019 0.965362 18 1 0 -0.689725 -2.078884 1.434147 19 8 0 -1.618783 1.194862 -0.728704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347195 0.000000 3 C 2.467674 1.471475 0.000000 4 C 2.876249 2.525783 1.485161 0.000000 5 C 2.439855 2.831872 2.522890 1.472351 0.000000 6 C 1.457131 2.435311 2.869573 2.467731 1.347568 7 H 4.603622 3.452487 2.147181 2.778164 4.225554 8 H 1.088278 2.134317 3.468794 3.963085 3.395152 9 H 2.130849 1.090781 2.186350 3.497696 3.922510 10 C 3.673193 2.438640 1.345295 2.485400 3.778455 11 C 4.222450 3.782300 2.487287 1.346714 2.443412 12 H 3.442408 3.921566 3.495515 2.187407 1.089757 13 H 2.182955 3.391709 3.957662 3.469190 2.133934 14 H 4.928585 4.230207 2.783500 2.148424 3.454696 15 S 5.179139 4.588026 3.513337 3.152773 4.051885 16 O 6.412004 5.837373 4.617198 4.027113 4.930116 17 H 4.038755 2.696202 2.138398 3.485631 4.660275 18 H 4.882068 4.665519 3.487422 2.140021 2.703993 19 O 4.796959 3.936898 2.982659 3.265692 4.338749 6 7 8 9 10 6 C 0.000000 7 H 4.921720 0.000000 8 H 2.183943 5.562082 0.000000 9 H 3.440143 3.713540 2.494711 0.000000 10 C 4.214047 1.080897 4.570553 2.632647 0.000000 11 C 3.676897 2.707491 5.308548 4.659206 2.942645 12 H 2.130160 4.931430 4.305942 5.012143 4.657123 13 H 1.089514 6.005982 2.458102 4.305078 5.301373 14 H 4.604230 2.104781 6.011555 4.934509 2.715696 15 S 4.943947 3.233837 6.133409 5.191136 3.521271 16 O 6.007192 3.922774 7.409844 6.473874 4.499804 17 H 4.870960 1.799277 4.758228 2.428100 1.081372 18 H 4.046748 3.731131 5.940405 5.614773 4.023087 19 O 4.972269 2.549786 5.678501 4.282355 2.663452 11 12 13 14 15 11 C 0.000000 12 H 2.639979 0.000000 13 H 4.574802 2.492139 0.000000 14 H 1.080784 3.717652 5.562760 0.000000 15 S 2.785584 4.339939 5.802235 2.787444 0.000000 16 O 3.204110 4.971678 6.818758 2.985279 1.413717 17 H 4.023604 5.611122 5.930260 3.740974 4.273692 18 H 1.080675 2.440422 4.767057 1.795387 3.203544 19 O 3.273130 4.930092 5.932555 3.110351 1.415319 16 17 18 19 16 O 0.000000 17 H 5.296286 0.000000 18 H 3.283893 5.103817 0.000000 19 O 2.598027 3.152476 4.032181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7925551 0.6344279 0.5614050 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7642670671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104589231839E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172164 -0.000140624 -0.000091686 2 6 0.000549041 -0.000068757 0.000290055 3 6 0.000573089 0.000104332 0.000435902 4 6 0.000362842 0.000141752 0.000380038 5 6 0.000009528 0.000045789 0.000008990 6 6 -0.000107442 -0.000097830 -0.000287838 7 1 0.000069820 0.000025286 0.000062130 8 1 0.000007292 -0.000021690 -0.000020475 9 1 0.000067221 -0.000014095 0.000040604 10 6 0.000855002 0.000200126 0.000721469 11 6 0.000521288 0.000273652 0.000746735 12 1 -0.000015393 0.000009476 -0.000005522 13 1 -0.000040741 -0.000007375 -0.000049969 14 1 0.000051295 0.000034504 0.000060198 15 16 -0.001799423 0.000146318 -0.001346296 16 8 -0.000031936 -0.000859834 -0.000222569 17 1 0.000094202 0.000006495 0.000085982 18 1 0.000037691 0.000026842 0.000076562 19 8 -0.001375541 0.000195632 -0.000884310 ------------------------------------------------------------------- Cartesian Forces: Max 0.001799423 RMS 0.000462693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005633054 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 4.57720 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.086186 0.253145 -0.604033 2 6 0 2.273343 1.193470 -0.084541 3 6 0 1.028942 0.849391 0.621693 4 6 0 0.690394 -0.591672 0.744916 5 6 0 1.624116 -1.554175 0.136711 6 6 0 2.752584 -1.160433 -0.485611 7 1 0 -0.694878 1.652046 1.617961 8 1 0 4.006787 0.509311 -1.124856 9 1 0 2.503834 2.256222 -0.169442 10 6 0 0.236627 1.826360 1.098145 11 6 0 -0.422394 -1.029207 1.363877 12 1 0 1.363881 -2.608253 0.230451 13 1 0 3.449729 -1.876022 -0.920245 14 1 0 -1.106524 -0.390628 1.904340 15 16 0 -2.088307 -0.142403 -0.714376 16 8 0 -3.233087 -0.774162 -0.178004 17 1 0 0.456499 2.878390 0.979307 18 1 0 -0.683930 -2.074468 1.446249 19 8 0 -1.633347 1.196862 -0.737822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347143 0.000000 3 C 2.467826 1.471629 0.000000 4 C 2.876317 2.525957 1.485416 0.000000 5 C 2.439827 2.831960 2.523206 1.472468 0.000000 6 C 1.457230 2.435444 2.869922 2.467856 1.347500 7 H 4.603327 3.452411 2.146709 2.777671 4.225126 8 H 1.088294 2.134281 3.468955 3.963165 3.395091 9 H 2.130803 1.090769 2.186407 3.497873 3.922596 10 C 3.673200 2.438751 1.345079 2.485468 3.778557 11 C 4.222230 3.782222 2.487236 1.346419 2.443303 12 H 3.442427 3.921663 3.495791 2.187432 1.089766 13 H 2.183005 3.391764 3.957987 3.469329 2.133917 14 H 4.928001 4.229481 2.782632 2.147928 3.454670 15 S 5.190762 4.604915 3.533550 3.170577 4.061962 16 O 6.416391 5.848169 4.630370 4.034698 4.929491 17 H 4.039075 2.696600 2.138321 3.485825 4.660572 18 H 4.882132 4.665640 3.487516 2.139934 2.704195 19 O 4.814820 3.960936 3.009452 3.285901 4.352480 6 7 8 9 10 6 C 0.000000 7 H 4.921386 0.000000 8 H 2.183965 5.561883 0.000000 9 H 3.440258 3.713704 2.494671 0.000000 10 C 4.214173 1.080877 4.570608 2.632828 0.000000 11 C 3.676725 2.707014 5.308340 4.659176 2.942649 12 H 2.130123 4.930905 4.305928 5.012238 4.657186 13 H 1.089489 6.005624 2.458046 4.305098 5.301467 14 H 4.604039 2.103327 6.010979 4.933667 2.714597 15 S 4.952065 3.255993 6.143566 5.209426 3.544937 16 O 6.006004 3.943917 7.413475 6.488110 4.519976 17 H 4.871353 1.799296 4.758633 2.428641 1.081311 18 H 4.046871 3.730484 5.940481 5.614906 4.023065 19 O 4.985663 2.576361 5.695054 4.308314 2.695153 11 12 13 14 15 11 C 0.000000 12 H 2.639852 0.000000 13 H 4.574674 2.492193 0.000000 14 H 1.080703 3.717884 5.562743 0.000000 15 S 2.807281 4.346345 5.806691 2.807702 0.000000 16 O 3.215967 4.966169 6.813593 3.000921 1.413271 17 H 4.023638 5.611362 5.930612 3.739679 4.297649 18 H 1.080628 2.440619 4.767264 1.795480 3.220784 19 O 3.292253 4.939619 5.942521 3.127090 1.414627 16 17 18 19 16 O 0.000000 17 H 5.319168 0.000000 18 H 3.290470 5.103862 0.000000 19 O 2.599519 3.184890 4.046376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7820877 0.6309671 0.5593367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3983190884 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106797233877E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166527 -0.000134635 -0.000074453 2 6 0.000516040 -0.000067794 0.000266828 3 6 0.000536157 0.000098660 0.000400970 4 6 0.000333855 0.000135806 0.000344404 5 6 0.000001619 0.000045517 0.000004827 6 6 -0.000099444 -0.000091634 -0.000257729 7 1 0.000066469 0.000024145 0.000059097 8 1 0.000007742 -0.000020773 -0.000017349 9 1 0.000063105 -0.000014077 0.000037227 10 6 0.000798632 0.000187776 0.000657688 11 6 0.000469759 0.000262600 0.000666010 12 1 -0.000015487 0.000009588 -0.000005714 13 1 -0.000038149 -0.000006576 -0.000044566 14 1 0.000047900 0.000032375 0.000056181 15 16 -0.001658877 0.000120778 -0.001232046 16 8 -0.000010341 -0.000801968 -0.000209607 17 1 0.000087272 0.000006335 0.000076585 18 1 0.000032599 0.000025724 0.000066956 19 8 -0.001305381 0.000188152 -0.000795308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001658877 RMS 0.000427438 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005849197 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 4.84648 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.088933 0.250990 -0.605196 2 6 0 2.281055 1.192627 -0.080481 3 6 0 1.036943 0.851014 0.627749 4 6 0 0.695198 -0.589596 0.750139 5 6 0 1.624119 -1.553585 0.136711 6 6 0 2.751109 -1.161898 -0.489441 7 1 0 -0.683131 1.656125 1.627593 8 1 0 4.008814 0.505435 -1.128162 9 1 0 2.515164 2.254782 -0.162765 10 6 0 0.248782 1.829164 1.108115 11 6 0 -0.415341 -1.025200 1.373908 12 1 0 1.361076 -2.607081 0.229267 13 1 0 3.444140 -1.878508 -0.928885 14 1 0 -1.098404 -0.384557 1.913138 15 16 0 -2.097409 -0.141559 -0.721415 16 8 0 -3.233624 -0.783595 -0.180149 17 1 0 0.472219 2.880779 0.992814 18 1 0 -0.678497 -2.069896 1.457723 19 8 0 -1.648276 1.198968 -0.746705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347098 0.000000 3 C 2.467963 1.471769 0.000000 4 C 2.876366 2.526101 1.485639 0.000000 5 C 2.439795 2.832035 2.523488 1.472570 0.000000 6 C 1.457318 2.435567 2.870242 2.467966 1.347439 7 H 4.603066 3.452353 2.146287 2.777225 4.224733 8 H 1.088310 2.134250 3.469101 3.963225 3.395032 9 H 2.130760 1.090757 2.186462 3.498021 3.922666 10 C 3.673217 2.438867 1.344890 2.485525 3.778647 11 C 4.222019 3.782136 2.487179 1.346156 2.443203 12 H 3.442439 3.921746 3.496036 2.187452 1.089776 13 H 2.183051 3.391818 3.958282 3.469452 2.133904 14 H 4.927445 4.228802 2.781828 2.147468 3.454628 15 S 5.202474 4.621882 3.553816 3.188238 4.071850 16 O 6.420728 5.858930 4.643532 4.042118 4.928585 17 H 4.039383 2.696981 2.138255 3.485988 4.660834 18 H 4.882179 4.665734 3.487593 2.139861 2.704383 19 O 4.833201 3.985415 3.036544 3.306263 4.366411 6 7 8 9 10 6 C 0.000000 7 H 4.921086 0.000000 8 H 2.183984 5.561710 0.000000 9 H 3.440361 3.713874 2.494633 0.000000 10 C 4.214294 1.080862 4.570671 2.633016 0.000000 11 C 3.676568 2.706579 5.308139 4.659131 2.942635 12 H 2.130091 4.930418 4.305913 5.012317 4.657236 13 H 1.089465 6.005296 2.457998 4.305116 5.301558 14 H 4.603845 2.101992 6.010430 4.932885 2.713583 15 S 4.960143 3.278672 6.153861 5.227845 3.568689 16 O 6.004648 3.965499 7.417091 6.502353 4.540185 17 H 4.871720 1.799321 4.759023 2.429168 1.081255 18 H 4.046987 3.729894 5.940540 5.615005 4.023027 19 O 4.999446 2.603419 5.712194 4.334739 2.726964 11 12 13 14 15 11 C 0.000000 12 H 2.639736 0.000000 13 H 4.574558 2.492246 0.000000 14 H 1.080633 3.718074 5.562705 0.000000 15 S 2.828525 4.352437 5.811092 2.828060 0.000000 16 O 3.227412 4.960240 6.808228 3.016661 1.412857 17 H 4.023638 5.611566 5.930941 3.738485 4.321584 18 H 1.080586 2.440804 4.767458 1.795576 3.237350 19 O 3.311201 4.949215 5.952877 3.143990 1.413992 16 17 18 19 16 O 0.000000 17 H 5.341979 0.000000 18 H 3.296341 5.103868 0.000000 19 O 2.600937 3.217283 4.060227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7718669 0.6275310 0.5572511 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0359330284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000481 0.000128 0.000403 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108839785617E-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=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160587 -0.000128828 -0.000059730 2 6 0.000483560 -0.000066398 0.000244090 3 6 0.000500931 0.000093279 0.000368709 4 6 0.000306870 0.000129591 0.000312014 5 6 -0.000005099 0.000044864 0.000001363 6 6 -0.000091288 -0.000085811 -0.000229752 7 1 0.000063359 0.000022944 0.000056166 8 1 0.000008046 -0.000019873 -0.000014654 9 1 0.000059016 -0.000013902 0.000033858 10 6 0.000747438 0.000175648 0.000602481 11 6 0.000424718 0.000250915 0.000596230 12 1 -0.000015453 0.000009663 -0.000005859 13 1 -0.000035522 -0.000005893 -0.000039584 14 1 0.000044832 0.000030292 0.000052405 15 16 -0.001532186 0.000100329 -0.001130749 16 8 0.000009520 -0.000747664 -0.000197269 17 1 0.000081121 0.000006016 0.000068710 18 1 0.000028313 0.000024609 0.000058824 19 8 -0.001238763 0.000180220 -0.000717253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001532186 RMS 0.000395668 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006097094 at pt 95 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.11575 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.091788 0.248764 -0.606222 2 6 0 2.288836 1.191739 -0.076474 3 6 0 1.045021 0.852644 0.633750 4 6 0 0.699967 -0.587453 0.755248 5 6 0 1.624021 -1.552960 0.136661 6 6 0 2.749652 -1.163383 -0.493122 7 1 0 -0.671061 1.660336 1.637554 8 1 0 4.011017 0.501444 -1.131218 9 1 0 2.526589 2.253264 -0.156225 10 6 0 0.261046 1.832015 1.117998 11 6 0 -0.408459 -1.021079 1.383628 12 1 0 1.358067 -2.605843 0.227969 13 1 0 3.438576 -1.881041 -0.937233 14 1 0 -1.090211 -0.378438 1.922021 15 16 0 -2.106466 -0.140772 -0.728411 16 8 0 -3.233975 -0.793124 -0.182300 17 1 0 0.487991 2.883177 1.005956 18 1 0 -0.673392 -2.065191 1.468632 19 8 0 -1.663545 1.201174 -0.755364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347059 0.000000 3 C 2.468087 1.471896 0.000000 4 C 2.876398 2.526220 1.485834 0.000000 5 C 2.439759 2.832098 2.523740 1.472661 0.000000 6 C 1.457398 2.435682 2.870535 2.468062 1.347384 7 H 4.602836 3.452313 2.145909 2.776821 4.224375 8 H 1.088324 2.134221 3.469234 3.963269 3.394973 9 H 2.130720 1.090744 2.186513 3.498143 3.922723 10 C 3.673244 2.438985 1.344724 2.485571 3.778727 11 C 4.221816 3.782044 2.487118 1.345920 2.443112 12 H 3.442447 3.921816 3.496253 2.187468 1.089785 13 H 2.183094 3.391870 3.958551 3.469559 2.133892 14 H 4.926917 4.228167 2.781083 2.147041 3.454572 15 S 5.214261 4.638889 3.574106 3.205751 4.081563 16 O 6.424992 5.869610 4.656641 4.049346 4.927394 17 H 4.039680 2.697343 2.138197 3.486124 4.661067 18 H 4.882211 4.665805 3.487654 2.139800 2.704558 19 O 4.852064 4.010274 3.063894 3.326759 4.380531 6 7 8 9 10 6 C 0.000000 7 H 4.920817 0.000000 8 H 2.184000 5.561563 0.000000 9 H 3.440456 3.714050 2.494597 0.000000 10 C 4.214413 1.080849 4.570741 2.633207 0.000000 11 C 3.676426 2.706182 5.307946 4.659074 2.942608 12 H 2.130064 4.929967 4.305899 5.012382 4.657273 13 H 1.089442 6.004997 2.457957 4.305133 5.301647 14 H 4.603651 2.100764 6.009908 4.932160 2.712647 15 S 4.968197 3.301843 6.164276 5.246332 3.592524 16 O 6.003124 3.987463 7.420665 6.516537 4.560406 17 H 4.872063 1.799349 4.759399 2.429678 1.081202 18 H 4.047094 3.729355 5.940583 5.615077 4.022976 19 O 5.013603 2.630952 5.729882 4.361546 2.758894 11 12 13 14 15 11 C 0.000000 12 H 2.639629 0.000000 13 H 4.574452 2.492298 0.000000 14 H 1.080574 3.718227 5.562649 0.000000 15 S 2.849365 4.358237 5.815466 2.848517 0.000000 16 O 3.238462 4.953900 6.802678 3.032467 1.412472 17 H 4.023614 5.611741 5.931249 3.737383 4.345515 18 H 1.080549 2.440979 4.767639 1.795671 3.253320 19 O 3.330005 4.958877 5.963620 3.161056 1.413408 16 17 18 19 16 O 0.000000 17 H 5.364715 0.000000 18 H 3.301563 5.103844 0.000000 19 O 2.602282 3.249691 4.073782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7618785 0.6241220 0.5551517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6772182791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110732895413E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.33D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154143 -0.000123146 -0.000047576 2 6 0.000451973 -0.000064708 0.000222362 3 6 0.000467600 0.000088066 0.000339263 4 6 0.000282137 0.000123152 0.000283116 5 6 -0.000010485 0.000043881 -0.000001073 6 6 -0.000083405 -0.000080355 -0.000204266 7 1 0.000060421 0.000021690 0.000053288 8 1 0.000008174 -0.000018986 -0.000012392 9 1 0.000055029 -0.000013605 0.000030612 10 6 0.000700367 0.000163688 0.000554076 11 6 0.000385375 0.000238806 0.000536007 12 1 -0.000015265 0.000009696 -0.000005888 13 1 -0.000032962 -0.000005302 -0.000035078 14 1 0.000042058 0.000028260 0.000048879 15 16 -0.001418043 0.000084372 -0.001041172 16 8 0.000027844 -0.000696640 -0.000185726 17 1 0.000075564 0.000005588 0.000062007 18 1 0.000024715 0.000023502 0.000051945 19 8 -0.001175239 0.000172041 -0.000648384 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418043 RMS 0.000366980 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006378731 at pt 95 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.38503 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.094735 0.246474 -0.607127 2 6 0 2.296658 1.190807 -0.072541 3 6 0 1.053157 0.854275 0.639689 4 6 0 0.704696 -0.585255 0.760250 5 6 0 1.623832 -1.552302 0.136574 6 6 0 2.748221 -1.164886 -0.496646 7 1 0 -0.658695 1.664650 1.647823 8 1 0 4.013371 0.497349 -1.134053 9 1 0 2.538058 2.251676 -0.149863 10 6 0 0.273409 1.834898 1.127811 11 6 0 -0.401730 -1.016864 1.393073 12 1 0 1.354880 -2.604545 0.226578 13 1 0 3.433059 -1.883613 -0.945272 14 1 0 -1.081951 -0.372286 1.930986 15 16 0 -2.115482 -0.140028 -0.735378 16 8 0 -3.234129 -0.802731 -0.184453 17 1 0 0.503813 2.885574 1.018787 18 1 0 -0.668578 -2.060375 1.479043 19 8 0 -1.679131 1.203473 -0.763808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347024 0.000000 3 C 2.468200 1.472012 0.000000 4 C 2.876418 2.526318 1.486004 0.000000 5 C 2.439722 2.832150 2.523967 1.472740 0.000000 6 C 1.457469 2.435789 2.870804 2.468148 1.347334 7 H 4.602636 3.452288 2.145572 2.776454 4.224049 8 H 1.088339 2.134197 3.469355 3.963299 3.394916 9 H 2.130684 1.090732 2.186562 3.498243 3.922768 10 C 3.673279 2.439105 1.344578 2.485609 3.778798 11 C 4.221621 3.781948 2.487055 1.345707 2.443028 12 H 3.442451 3.921877 3.496446 2.187481 1.089794 13 H 2.183134 3.391921 3.958796 3.469654 2.133883 14 H 4.926417 4.227574 2.780393 2.146645 3.454506 15 S 5.226107 4.655906 3.594402 3.223126 4.091123 16 O 6.429152 5.880163 4.669658 4.056366 4.925921 17 H 4.039966 2.697689 2.138146 3.486237 4.661275 18 H 4.882231 4.665857 3.487703 2.139749 2.704719 19 O 4.871364 4.035456 3.091462 3.347377 4.394832 6 7 8 9 10 6 C 0.000000 7 H 4.920579 0.000000 8 H 2.184014 5.561441 0.000000 9 H 3.440542 3.714230 2.494562 0.000000 10 C 4.214529 1.080840 4.570818 2.633399 0.000000 11 C 3.676294 2.705817 5.307760 4.659008 2.942570 12 H 2.130040 4.929548 4.305884 5.012435 4.657301 13 H 1.089420 6.004728 2.457921 4.305150 5.301733 14 H 4.603459 2.099628 6.009412 4.931488 2.711780 15 S 4.976238 3.325467 6.174790 5.264837 3.616435 16 O 6.001428 4.009746 7.424163 6.530600 4.580605 17 H 4.872385 1.799379 4.759762 2.430169 1.081153 18 H 4.047192 3.728860 5.940612 5.615126 4.022916 19 O 5.028116 2.658935 5.748066 4.388660 2.790937 11 12 13 14 15 11 C 0.000000 12 H 2.639530 0.000000 13 H 4.574354 2.492349 0.000000 14 H 1.080524 3.718350 5.562579 0.000000 15 S 2.869859 4.363785 5.819833 2.869081 0.000000 16 O 3.249142 4.947169 6.796951 3.048317 1.412113 17 H 4.023570 5.611890 5.931538 3.736363 4.369446 18 H 1.080516 2.441141 4.767806 1.795765 3.268781 19 O 3.348699 4.968610 5.974739 3.178294 1.412871 16 17 18 19 16 O 0.000000 17 H 5.387354 0.000000 18 H 3.306197 5.103797 0.000000 19 O 2.603560 3.282126 4.087090 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7521060 0.6207420 0.5530423 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3222638265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112490498872E-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147072 -0.000117524 -0.000037893 2 6 0.000421563 -0.000062843 0.000201969 3 6 0.000436209 0.000082944 0.000312566 4 6 0.000259711 0.000116511 0.000257735 5 6 -0.000014480 0.000042600 -0.000002358 6 6 -0.000076081 -0.000075261 -0.000181395 7 1 0.000057596 0.000020393 0.000050419 8 1 0.000008119 -0.000018100 -0.000010543 9 1 0.000051186 -0.000013222 0.000027556 10 6 0.000656558 0.000151904 0.000510982 11 6 0.000351052 0.000226411 0.000484130 12 1 -0.000014917 0.000009675 -0.000005769 13 1 -0.000030537 -0.000004776 -0.000031055 14 1 0.000039547 0.000026279 0.000045610 15 16 -0.001315125 0.000072320 -0.000962089 16 8 0.000044788 -0.000648587 -0.000175104 17 1 0.000070460 0.000005097 0.000056195 18 1 0.000021710 0.000022400 0.000046140 19 8 -0.001114430 0.000163777 -0.000587094 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315125 RMS 0.000340987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006704851 at pt 95 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.65431 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.097752 0.244126 -0.607930 2 6 0 2.304496 1.189834 -0.068695 3 6 0 1.061334 0.855901 0.645568 4 6 0 0.709387 -0.583017 0.765159 5 6 0 1.623566 -1.551619 0.136465 6 6 0 2.746818 -1.166407 -0.500013 7 1 0 -0.646068 1.669039 1.658369 8 1 0 4.015842 0.493162 -1.136704 9 1 0 2.549532 2.250023 -0.143704 10 6 0 0.285854 1.837795 1.137561 11 6 0 -0.395133 -1.012577 1.402282 12 1 0 1.351543 -2.603196 0.225129 13 1 0 3.427596 -1.886218 -0.953006 14 1 0 -1.073627 -0.366118 1.940033 15 16 0 -2.124460 -0.139310 -0.742332 16 8 0 -3.234072 -0.812401 -0.186607 17 1 0 0.519671 2.887957 1.031338 18 1 0 -0.664016 -2.055472 1.489026 19 8 0 -1.695005 1.205862 -0.772042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346994 0.000000 3 C 2.468303 1.472119 0.000000 4 C 2.876426 2.526398 1.486154 0.000000 5 C 2.439682 2.832194 2.524172 1.472810 0.000000 6 C 1.457533 2.435889 2.871051 2.468224 1.347290 7 H 4.602464 3.452277 2.145270 2.776119 4.223751 8 H 1.088353 2.134175 3.469465 3.963318 3.394861 9 H 2.130651 1.090719 2.186608 3.498325 3.922804 10 C 3.673321 2.439226 1.344449 2.485638 3.778862 11 C 4.221433 3.781849 2.486990 1.345515 2.442949 12 H 3.442451 3.921929 3.496618 2.187491 1.089803 13 H 2.183171 3.391969 3.959021 3.469738 2.133876 14 H 4.925943 4.227019 2.779754 2.146279 3.454435 15 S 5.237995 4.672908 3.614692 3.240386 4.100561 16 O 6.433176 5.890550 4.682548 4.063170 4.924171 17 H 4.040241 2.698017 2.138100 3.486331 4.661461 18 H 4.882240 4.665894 3.487742 2.139706 2.704869 19 O 4.891052 4.060906 3.119214 3.368112 4.409308 6 7 8 9 10 6 C 0.000000 7 H 4.920370 0.000000 8 H 2.184025 5.561342 0.000000 9 H 3.440620 3.714413 2.494529 0.000000 10 C 4.214643 1.080832 4.570900 2.633592 0.000000 11 C 3.676172 2.705479 5.307579 4.658935 2.942523 12 H 2.130020 4.929160 4.305869 5.012479 4.657319 13 H 1.089399 6.004487 2.457891 4.305166 5.301819 14 H 4.603269 2.098573 6.008941 4.930865 2.710975 15 S 4.984275 3.349498 6.185375 5.283320 3.640407 16 O 5.999548 4.032276 7.427546 6.544490 4.600744 17 H 4.872687 1.799410 4.760112 2.430641 1.081107 18 H 4.047283 3.728402 5.940628 5.615156 4.022848 19 O 5.042960 2.687321 5.766689 4.416013 2.823070 11 12 13 14 15 11 C 0.000000 12 H 2.639438 0.000000 13 H 4.574263 2.492399 0.000000 14 H 1.080481 3.718449 5.562498 0.000000 15 S 2.890076 4.369131 5.824208 2.889771 0.000000 16 O 3.259480 4.940074 6.791043 3.064195 1.411779 17 H 4.023510 5.612017 5.931812 3.735416 4.393369 18 H 1.080487 2.441294 4.767961 1.795858 3.283829 19 O 3.367317 4.978426 5.986213 3.195713 1.412375 16 17 18 19 16 O 0.000000 17 H 5.409864 0.000000 18 H 3.310310 5.103732 0.000000 19 O 2.604774 3.314576 4.100203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7425307 0.6173925 0.5509264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9711300084 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114124640982E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139385 -0.000111917 -0.000030455 2 6 0.000392475 -0.000060902 0.000183047 3 6 0.000406713 0.000077840 0.000288423 4 6 0.000239555 0.000109699 0.000235709 5 6 -0.000017132 0.000041049 -0.000002510 6 6 -0.000069469 -0.000070513 -0.000161096 7 1 0.000054832 0.000019075 0.000047518 8 1 0.000007887 -0.000017214 -0.000009066 9 1 0.000047517 -0.000012784 0.000024731 10 6 0.000615324 0.000140358 0.000471988 11 6 0.000321168 0.000213807 0.000439551 12 1 -0.000014420 0.000009592 -0.000005496 13 1 -0.000028290 -0.000004295 -0.000027498 14 1 0.000037272 0.000024354 0.000042603 15 16 -0.001222216 0.000063555 -0.000892287 16 8 0.000060500 -0.000603189 -0.000165509 17 1 0.000065709 0.000004575 0.000051069 18 1 0.000019217 0.000021297 0.000041252 19 8 -0.001056026 0.000155612 -0.000531974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222216 RMS 0.000317343 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007085483 at pt 71 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 5.92359 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.100818 0.241726 -0.608653 2 6 0 2.312328 1.188821 -0.064946 3 6 0 1.069540 0.857512 0.651387 4 6 0 0.714046 -0.580750 0.769995 5 6 0 1.623238 -1.550917 0.136357 6 6 0 2.745440 -1.167942 -0.503231 7 1 0 -0.633218 1.673476 1.669149 8 1 0 4.018398 0.488896 -1.139213 9 1 0 2.560975 2.248309 -0.137761 10 6 0 0.298361 1.840693 1.147246 11 6 0 -0.388642 -1.008239 1.411300 12 1 0 1.348090 -2.601803 0.223658 13 1 0 3.422192 -1.888849 -0.960445 14 1 0 -1.065236 -0.359951 1.949172 15 16 0 -2.133406 -0.138603 -0.749294 16 8 0 -3.233791 -0.822120 -0.188762 17 1 0 0.535545 2.890316 1.043626 18 1 0 -0.659662 -2.050504 1.498652 19 8 0 -1.711142 1.208340 -0.780063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346968 0.000000 3 C 2.468397 1.472216 0.000000 4 C 2.876424 2.526463 1.486285 0.000000 5 C 2.439642 2.832231 2.524356 1.472872 0.000000 6 C 1.457591 2.435982 2.871280 2.468291 1.347249 7 H 4.602317 3.452278 2.144999 2.775813 4.223478 8 H 1.088366 2.134155 3.469567 3.963327 3.394806 9 H 2.130621 1.090707 2.186652 3.498391 3.922832 10 C 3.673370 2.439347 1.344336 2.485659 3.778918 11 C 4.221251 3.781748 2.486924 1.345341 2.442876 12 H 3.442449 3.921974 3.496771 2.187499 1.089811 13 H 2.183206 3.392015 3.959226 3.469812 2.133871 14 H 4.925494 4.226500 2.779160 2.145939 3.454359 15 S 5.249908 4.689877 3.634972 3.257564 4.109913 16 O 6.437030 5.900734 4.695282 4.069754 4.922152 17 H 4.040505 2.698328 2.138058 3.486407 4.661627 18 H 4.882240 4.665918 3.487772 2.139671 2.705008 19 O 4.911078 4.086574 3.147113 3.388962 4.423959 6 7 8 9 10 6 C 0.000000 7 H 4.920186 0.000000 8 H 2.184035 5.561265 0.000000 9 H 3.440692 3.714597 2.494498 0.000000 10 C 4.214755 1.080826 4.570988 2.633784 0.000000 11 C 3.676059 2.705162 5.307404 4.658856 2.942468 12 H 2.130003 4.928797 4.305855 5.012514 4.657330 13 H 1.089378 6.004272 2.457864 4.305181 5.301902 14 H 4.603084 2.097588 6.008494 4.930285 2.710224 15 S 4.992317 3.373880 6.196006 5.301748 3.664420 16 O 5.997474 4.054974 7.430772 6.558159 4.620778 17 H 4.872972 1.799440 4.760448 2.431093 1.081064 18 H 4.047366 3.727975 5.940634 5.615170 4.022774 19 O 5.058110 2.716046 5.785691 4.443542 2.855257 11 12 13 14 15 11 C 0.000000 12 H 2.639352 0.000000 13 H 4.574178 2.492449 0.000000 14 H 1.080446 3.718527 5.562410 0.000000 15 S 2.910092 4.374335 5.828603 2.910619 0.000000 16 O 3.269513 4.932646 6.784948 3.080096 1.411467 17 H 4.023436 5.612125 5.932069 3.734534 4.417263 18 H 1.080461 2.441436 4.768105 1.795948 3.298568 19 O 3.385897 4.988341 5.998019 3.213324 1.411917 16 17 18 19 16 O 0.000000 17 H 5.432205 0.000000 18 H 3.313975 5.103652 0.000000 19 O 2.605929 3.347011 4.113175 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7331323 0.6140745 0.5488072 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6238440442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115645712294E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131157 -0.000106320 -0.000024946 2 6 0.000364788 -0.000058948 0.000165619 3 6 0.000379023 0.000072718 0.000266550 4 6 0.000221529 0.000102728 0.000216753 5 6 -0.000018568 0.000039251 -0.000001637 6 6 -0.000063605 -0.000066084 -0.000143222 7 1 0.000052095 0.000017753 0.000044578 8 1 0.000007502 -0.000016325 -0.000007909 9 1 0.000044032 -0.000012318 0.000022147 10 6 0.000576134 0.000129118 0.000436133 11 6 0.000295249 0.000201065 0.000401375 12 1 -0.000013793 0.000009441 -0.000005081 13 1 -0.000026237 -0.000003843 -0.000024369 14 1 0.000035215 0.000022486 0.000039867 15 16 -0.001138183 0.000057598 -0.000830642 16 8 0.000075074 -0.000560205 -0.000156994 17 1 0.000061227 0.000004049 0.000046461 18 1 0.000017173 0.000020184 0.000037159 19 8 -0.000999810 0.000147652 -0.000481841 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138183 RMS 0.000295742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 42 Maximum DWI gradient std dev = 0.007540060 at pt 95 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.19287 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.103912 0.239281 -0.609320 2 6 0 2.320136 1.187768 -0.061298 3 6 0 1.077762 0.859101 0.657152 4 6 0 0.718683 -0.578469 0.774782 5 6 0 1.622867 -1.550204 0.136270 6 6 0 2.744087 -1.169491 -0.506307 7 1 0 -0.620192 1.677934 1.680111 8 1 0 4.021002 0.484565 -1.141625 9 1 0 2.572360 2.246538 -0.132041 10 6 0 0.310903 1.843577 1.156856 11 6 0 -0.382230 -1.003874 1.420178 12 1 0 1.344558 -2.600378 0.222208 13 1 0 3.416843 -1.891501 -0.967612 14 1 0 -1.056769 -0.353805 1.958420 15 16 0 -2.142328 -0.137888 -0.756286 16 8 0 -3.233275 -0.831873 -0.190922 17 1 0 0.551402 2.892638 1.055649 18 1 0 -0.655468 -2.045496 1.508000 19 8 0 -1.727516 1.210906 -0.787863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346945 0.000000 3 C 2.468483 1.472306 0.000000 4 C 2.876416 2.526515 1.486399 0.000000 5 C 2.439601 2.832262 2.524521 1.472927 0.000000 6 C 1.457643 2.436070 2.871491 2.468351 1.347212 7 H 4.602191 3.452289 2.144757 2.775530 4.223226 8 H 1.088379 2.134138 3.469660 3.963328 3.394753 9 H 2.130592 1.090695 2.186694 3.498444 3.922853 10 C 3.673423 2.439467 1.344235 2.485673 3.778967 11 C 4.221075 3.781646 2.486857 1.345182 2.442808 12 H 3.442445 3.922012 3.496906 2.187504 1.089820 13 H 2.183239 3.392060 3.959416 3.469879 2.133867 14 H 4.925069 4.226014 2.778608 2.145624 3.454280 15 S 5.261833 4.706799 3.655239 3.274701 4.119222 16 O 6.440680 5.910678 4.707829 4.076122 4.919875 17 H 4.040759 2.698624 2.138020 3.486468 4.661775 18 H 4.882231 4.665930 3.487794 2.139641 2.705137 19 O 4.931392 4.112410 3.175124 3.409929 4.438785 6 7 8 9 10 6 C 0.000000 7 H 4.920023 0.000000 8 H 2.184042 5.561206 0.000000 9 H 3.440759 3.714780 2.494469 0.000000 10 C 4.214863 1.080820 4.571079 2.633974 0.000000 11 C 3.675953 2.704863 5.307234 4.658772 2.942405 12 H 2.129989 4.928457 4.305841 5.012543 4.657332 13 H 1.089358 6.004079 2.457840 4.305195 5.301984 14 H 4.602905 2.096668 6.008070 4.929745 2.709523 15 S 5.000374 3.398550 6.206655 5.320099 3.688449 16 O 5.995190 4.077756 7.433799 6.571565 4.640661 17 H 4.873240 1.799470 4.760773 2.431527 1.081024 18 H 4.047442 3.727572 5.940630 5.615172 4.022693 19 O 5.073539 2.745028 5.805013 4.471193 2.887448 11 12 13 14 15 11 C 0.000000 12 H 2.639272 0.000000 13 H 4.574098 2.492497 0.000000 14 H 1.080416 3.718588 5.562318 0.000000 15 S 2.929995 4.379462 5.833027 2.931669 0.000000 16 O 3.279281 4.924920 6.778652 3.096029 1.411175 17 H 4.023351 5.612215 5.932313 3.733711 4.441101 18 H 1.080439 2.441569 4.768237 1.796034 3.313112 19 O 3.404481 4.998377 6.010131 3.231144 1.411493 16 17 18 19 16 O 0.000000 17 H 5.454328 0.000000 18 H 3.317274 5.103560 0.000000 19 O 2.607027 3.379382 4.126066 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7238899 0.6107887 0.5466877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2803994015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117062717168E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122531 -0.000100733 -0.000021039 2 6 0.000338527 -0.000057039 0.000149652 3 6 0.000353012 0.000067548 0.000246609 4 6 0.000205465 0.000095617 0.000200555 5 6 -0.000018958 0.000037240 0.000000068 6 6 -0.000058456 -0.000061966 -0.000127525 7 1 0.000049352 0.000016445 0.000041599 8 1 0.000006993 -0.000015437 -0.000007016 9 1 0.000040738 -0.000011838 0.000019800 10 6 0.000538600 0.000118265 0.000402679 11 6 0.000272890 0.000188246 0.000368841 12 1 -0.000013062 0.000009220 -0.000004556 13 1 -0.000024382 -0.000003410 -0.000021628 14 1 0.000033361 0.000020671 0.000037397 15 16 -0.001062119 0.000053946 -0.000776084 16 8 0.000088643 -0.000519417 -0.000149620 17 1 0.000056964 0.000003545 0.000042253 18 1 0.000015524 0.000019061 0.000033754 19 8 -0.000945623 0.000140038 -0.000435739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062119 RMS 0.000275934 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008072931 at pt 95 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.46215 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.107010 0.236795 -0.609952 2 6 0 2.327901 1.186676 -0.057755 3 6 0 1.085988 0.860659 0.662864 4 6 0 0.723310 -0.576189 0.779548 5 6 0 1.622470 -1.549487 0.136227 6 6 0 2.742753 -1.171054 -0.509253 7 1 0 -0.607039 1.682389 1.691193 8 1 0 4.023619 0.480180 -1.143981 9 1 0 2.583662 2.244714 -0.126545 10 6 0 0.323451 1.846431 1.166371 11 6 0 -0.375861 -0.999503 1.428970 12 1 0 1.340983 -2.598932 0.220818 13 1 0 3.411546 -1.894168 -0.974529 14 1 0 -1.048212 -0.347701 1.967804 15 16 0 -2.151236 -0.137147 -0.763329 16 8 0 -3.232509 -0.841648 -0.193095 17 1 0 0.567205 2.894915 1.067394 18 1 0 -0.651379 -2.040473 1.517153 19 8 0 -1.744103 1.213562 -0.795428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346924 0.000000 3 C 2.468562 1.472389 0.000000 4 C 2.876401 2.526556 1.486500 0.000000 5 C 2.439559 2.832287 2.524671 1.472977 0.000000 6 C 1.457691 2.436153 2.871687 2.468405 1.347179 7 H 4.602084 3.452308 2.144538 2.775266 4.222992 8 H 1.088391 2.134123 3.469745 3.963322 3.394701 9 H 2.130566 1.090683 2.186733 3.498487 3.922869 10 C 3.673479 2.439586 1.344146 2.485681 3.779009 11 C 4.220904 3.781543 2.486790 1.345036 2.442744 12 H 3.442439 3.922046 3.497027 2.187507 1.089828 13 H 2.183269 3.392103 3.959589 3.469938 2.133864 14 H 4.924666 4.225558 2.778095 2.145332 3.454201 15 S 5.273757 4.723665 3.675495 3.291844 4.128530 16 O 6.444091 5.920353 4.720162 4.082279 4.917347 17 H 4.041002 2.698906 2.137985 3.486515 4.661906 18 H 4.882215 4.665934 3.487810 2.139616 2.705257 19 O 4.951946 4.138370 3.203212 3.431018 4.453788 6 7 8 9 10 6 C 0.000000 7 H 4.919879 0.000000 8 H 2.184048 5.561162 0.000000 9 H 3.440820 3.714963 2.494441 0.000000 10 C 4.214968 1.080815 4.571172 2.634162 0.000000 11 C 3.675853 2.704580 5.307068 4.658685 2.942336 12 H 2.129977 4.928135 4.305827 5.012566 4.657327 13 H 1.089339 6.003904 2.457819 4.305208 5.302062 14 H 4.602732 2.095809 6.007667 4.929241 2.708869 15 S 5.008457 3.423439 6.217300 5.338353 3.712466 16 O 5.992680 4.100536 7.436585 6.584671 4.660340 17 H 4.873492 1.799498 4.761085 2.431944 1.080986 18 H 4.047512 3.727192 5.940617 5.615163 4.022607 19 O 5.089220 2.774166 5.824599 4.498914 2.919582 11 12 13 14 15 11 C 0.000000 12 H 2.639197 0.000000 13 H 4.574023 2.492545 0.000000 14 H 1.080390 3.718636 5.562223 0.000000 15 S 2.949880 4.384578 5.837488 2.952979 0.000000 16 O 3.288837 4.916929 6.772141 3.112013 1.410901 17 H 4.023258 5.612288 5.932541 3.732943 4.464848 18 H 1.080418 2.441694 4.768359 1.796118 3.327585 19 O 3.423111 5.008555 6.022522 3.249193 1.411099 16 17 18 19 16 O 0.000000 17 H 5.476181 0.000000 18 H 3.320295 5.103458 0.000000 19 O 2.608073 3.411627 4.138939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7147824 0.6075354 0.5445705 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9407616136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118383551268E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113683 -0.000095194 -0.000018371 2 6 0.000313686 -0.000055204 0.000135043 3 6 0.000328561 0.000062338 0.000228297 4 6 0.000191164 0.000088378 0.000186769 5 6 -0.000018486 0.000035039 0.000002388 6 6 -0.000053944 -0.000058145 -0.000113762 7 1 0.000046595 0.000015165 0.000038596 8 1 0.000006394 -0.000014554 -0.000006331 9 1 0.000037633 -0.000011357 0.000017680 10 6 0.000502457 0.000107878 0.000371097 11 6 0.000253745 0.000175413 0.000341259 12 1 -0.000012254 0.000008935 -0.000003947 13 1 -0.000022713 -0.000002991 -0.000019226 14 1 0.000031712 0.000018913 0.000035203 15 16 -0.000993192 0.000052193 -0.000727661 16 8 0.000101277 -0.000480674 -0.000143400 17 1 0.000052877 0.000003079 0.000038356 18 1 0.000014222 0.000017922 0.000030948 19 8 -0.000893418 0.000132867 -0.000392939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993192 RMS 0.000257714 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008697202 at pt 95 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 6.73143 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.110095 0.234275 -0.610570 2 6 0 2.335610 1.185544 -0.054318 3 6 0 1.094207 0.862175 0.668525 4 6 0 0.727940 -0.573925 0.784319 5 6 0 1.622064 -1.548776 0.136248 6 6 0 2.741436 -1.172629 -0.512080 7 1 0 -0.593814 1.686820 1.702326 8 1 0 4.026220 0.475753 -1.146317 9 1 0 2.594860 2.242838 -0.121270 10 6 0 0.335972 1.849244 1.175765 11 6 0 -0.369501 -0.995152 1.437736 12 1 0 1.337398 -2.597477 0.219525 13 1 0 3.406293 -1.896845 -0.981225 14 1 0 -1.039540 -0.341663 1.977362 15 16 0 -2.160140 -0.136359 -0.770450 16 8 0 -3.231480 -0.851435 -0.195290 17 1 0 0.582910 2.897135 1.078834 18 1 0 -0.647339 -2.035462 1.526199 19 8 0 -1.760880 1.216311 -0.802737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346907 0.000000 3 C 2.468633 1.472465 0.000000 4 C 2.876381 2.526589 1.486588 0.000000 5 C 2.439517 2.832309 2.524805 1.473020 0.000000 6 C 1.457734 2.436231 2.871867 2.468454 1.347148 7 H 4.601991 3.452333 2.144341 2.775020 4.222772 8 H 1.088403 2.134110 3.469823 3.963311 3.394651 9 H 2.130542 1.090671 2.186770 3.498519 3.922880 10 C 3.673537 2.439703 1.344067 2.485682 3.779043 11 C 4.220739 3.781440 2.486723 1.344902 2.442683 12 H 3.442431 3.922075 3.497133 2.187509 1.089837 13 H 2.183298 3.392144 3.959748 3.469991 2.133862 14 H 4.924284 4.225130 2.777617 2.145060 3.454122 15 S 5.285670 4.740468 3.695740 3.309044 4.137884 16 O 6.447232 5.929726 4.732252 4.088233 4.914579 17 H 4.041234 2.699173 2.137952 3.486550 4.662021 18 H 4.882192 4.665930 3.487820 2.139595 2.705368 19 O 4.972698 4.164410 3.231339 3.452234 4.468973 6 7 8 9 10 6 C 0.000000 7 H 4.919750 0.000000 8 H 2.184053 5.561130 0.000000 9 H 3.440877 3.715144 2.494415 0.000000 10 C 4.215067 1.080810 4.571265 2.634348 0.000000 11 C 3.675759 2.704311 5.306906 4.658596 2.942263 12 H 2.129967 4.927827 4.305813 5.012585 4.657314 13 H 1.089321 6.003745 2.457801 4.305220 5.302136 14 H 4.602565 2.095008 6.007284 4.928769 2.708258 15 S 5.016578 3.448475 6.227921 5.356494 3.736435 16 O 5.989929 4.123222 7.439092 6.597442 4.679762 17 H 4.873728 1.799524 4.761383 2.432343 1.080949 18 H 4.047574 3.726831 5.940597 5.615145 4.022517 19 O 5.105132 2.803349 5.844399 4.526657 2.951587 11 12 13 14 15 11 C 0.000000 12 H 2.639126 0.000000 13 H 4.573952 2.492591 0.000000 14 H 1.080369 3.718673 5.562127 0.000000 15 S 2.969848 4.389752 5.841995 2.974619 0.000000 16 O 3.298235 4.908705 6.765397 3.128080 1.410643 17 H 4.023158 5.612346 5.932754 3.732226 4.488459 18 H 1.080400 2.441811 4.768471 1.796198 3.342118 19 O 3.441835 5.018898 6.035170 3.267501 1.410733 16 17 18 19 16 O 0.000000 17 H 5.497703 0.000000 18 H 3.323135 5.103348 0.000000 19 O 2.609067 3.443666 4.151861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7057892 0.6043147 0.5424578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6048735361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000487 0.000124 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119615268131E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104794 -0.000089745 -0.000016644 2 6 0.000290252 -0.000053460 0.000121707 3 6 0.000305569 0.000057087 0.000211356 4 6 0.000178423 0.000081055 0.000175050 5 6 -0.000017333 0.000032675 0.000005135 6 6 -0.000049980 -0.000054615 -0.000101690 7 1 0.000043815 0.000013931 0.000035591 8 1 0.000005739 -0.000013682 -0.000005803 9 1 0.000034712 -0.000010883 0.000015770 10 6 0.000467536 0.000098021 0.000341005 11 6 0.000237529 0.000162636 0.000318046 12 1 -0.000011399 0.000008594 -0.000003286 13 1 -0.000021211 -0.000002584 -0.000017114 14 1 0.000030253 0.000017212 0.000033268 15 16 -0.000930745 0.000052009 -0.000684501 16 8 0.000113070 -0.000443880 -0.000138341 17 1 0.000048951 0.000002665 0.000034717 18 1 0.000013232 0.000016767 0.000028667 19 8 -0.000843207 0.000126197 -0.000352931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930745 RMS 0.000240928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009420519 at pt 95 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.00071 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.113149 0.231723 -0.611191 2 6 0 2.343247 1.184372 -0.050989 3 6 0 1.102406 0.863642 0.674134 4 6 0 0.732587 -0.571693 0.789124 5 6 0 1.621667 -1.548081 0.136352 6 6 0 2.740132 -1.174218 -0.514797 7 1 0 -0.580575 1.691206 1.713434 8 1 0 4.028777 0.471295 -1.148663 9 1 0 2.605933 2.240912 -0.116213 10 6 0 0.348428 1.852002 1.185004 11 6 0 -0.363107 -0.990846 1.446538 12 1 0 1.333837 -2.596027 0.218363 13 1 0 3.401078 -1.899527 -0.987723 14 1 0 -1.030726 -0.335715 1.987137 15 16 0 -2.169052 -0.135505 -0.777670 16 8 0 -3.230175 -0.861224 -0.197519 17 1 0 0.598469 2.899292 1.089930 18 1 0 -0.643283 -2.030492 1.535229 19 8 0 -1.777826 1.219161 -0.809767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346891 0.000000 3 C 2.468698 1.472534 0.000000 4 C 2.876357 2.526614 1.486666 0.000000 5 C 2.439476 2.832326 2.524925 1.473060 0.000000 6 C 1.457774 2.436305 2.872034 2.468498 1.347120 7 H 4.601909 3.452362 2.144162 2.774789 4.222562 8 H 1.088414 2.134098 3.469895 3.963294 3.394601 9 H 2.130520 1.090659 2.186805 3.498544 3.922887 10 C 3.673595 2.439818 1.343996 2.485678 3.779070 11 C 4.220578 3.781337 2.486656 1.344778 2.442626 12 H 3.442423 3.922100 3.497227 2.187509 1.089845 13 H 2.183324 3.392183 3.959894 3.470038 2.133861 14 H 4.923921 4.224727 2.777173 2.144807 3.454044 15 S 5.297568 4.757203 3.715975 3.326352 4.147331 16 O 6.450071 5.938768 4.744070 4.093993 4.911579 17 H 4.041455 2.699426 2.137922 3.486575 4.662121 18 H 4.882163 4.665918 3.487825 2.139576 2.705471 19 O 4.993607 4.190489 3.259463 3.473584 4.484342 6 7 8 9 10 6 C 0.000000 7 H 4.919631 0.000000 8 H 2.184057 5.561106 0.000000 9 H 3.440930 3.715322 2.494390 0.000000 10 C 4.215161 1.080805 4.571358 2.634530 0.000000 11 C 3.675670 2.704057 5.306747 4.658503 2.942187 12 H 2.129959 4.927532 4.305800 5.012599 4.657294 13 H 1.089302 6.003596 2.457784 4.305231 5.302205 14 H 4.602405 2.094268 6.006919 4.928325 2.707691 15 S 5.024750 3.473576 6.238503 5.374511 3.760316 16 O 5.986919 4.145724 7.441281 6.609843 4.698869 17 H 4.873947 1.799548 4.761668 2.432727 1.080914 18 H 4.047630 3.726489 5.940568 5.615119 4.022425 19 O 5.121252 2.832452 5.864366 4.554376 2.983380 11 12 13 14 15 11 C 0.000000 12 H 2.639060 0.000000 13 H 4.573883 2.492637 0.000000 14 H 1.080351 3.718700 5.562030 0.000000 15 S 2.990008 4.395052 5.846558 2.996670 0.000000 16 O 3.307538 4.900276 6.758402 3.144274 1.410399 17 H 4.023054 5.612390 5.932952 3.731558 4.511883 18 H 1.080384 2.441919 4.768573 1.796274 3.356852 19 O 3.460704 5.029429 6.048051 3.286103 1.410392 16 17 18 19 16 O 0.000000 17 H 5.518833 0.000000 18 H 3.325901 5.103235 0.000000 19 O 2.610013 3.475409 4.164906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6968909 0.6011265 0.5403517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2726678545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000486 0.000121 0.000393 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120764317662E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.89D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096051 -0.000084442 -0.000015563 2 6 0.000268198 -0.000051817 0.000109533 3 6 0.000283946 0.000051814 0.000195546 4 6 0.000167065 0.000073674 0.000165109 5 6 -0.000015666 0.000030188 0.000008126 6 6 -0.000046468 -0.000051370 -0.000091075 7 1 0.000041024 0.000012753 0.000032615 8 1 0.000005058 -0.000012829 -0.000005390 9 1 0.000031971 -0.000010420 0.000014049 10 6 0.000433760 0.000088756 0.000312199 11 6 0.000223972 0.000149996 0.000298659 12 1 -0.000010520 0.000008205 -0.000002609 13 1 -0.000019864 -0.000002191 -0.000015257 14 1 0.000028989 0.000015571 0.000031588 15 16 -0.000874224 0.000053076 -0.000645846 16 8 0.000124108 -0.000408951 -0.000134424 17 1 0.000045168 0.000002313 0.000031283 18 1 0.000012513 0.000015596 0.000026842 19 8 -0.000795081 0.000120076 -0.000315384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874224 RMS 0.000225462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010256161 at pt 95 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.26999 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.116157 0.229143 -0.611827 2 6 0 2.350799 1.183156 -0.047767 3 6 0 1.110571 0.865049 0.679687 4 6 0 0.737268 -0.569509 0.793988 5 6 0 1.621293 -1.547411 0.136556 6 6 0 2.738839 -1.175822 -0.517415 7 1 0 -0.567382 1.695528 1.724440 8 1 0 4.031267 0.466816 -1.151041 9 1 0 2.616864 2.238938 -0.111371 10 6 0 0.360777 1.854695 1.194047 11 6 0 -0.356636 -0.986611 1.455441 12 1 0 1.330330 -2.594593 0.217359 13 1 0 3.395895 -1.902209 -0.994048 14 1 0 -1.021735 -0.329886 1.997182 15 16 0 -2.177985 -0.134561 -0.785013 16 8 0 -3.228579 -0.871006 -0.199798 17 1 0 0.613823 2.901377 1.100635 18 1 0 -0.639144 -2.025592 1.544338 19 8 0 -1.794920 1.222119 -0.816488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346877 0.000000 3 C 2.468757 1.472599 0.000000 4 C 2.876330 2.526632 1.486733 0.000000 5 C 2.439434 2.832340 2.525033 1.473095 0.000000 6 C 1.457810 2.436375 2.872188 2.468538 1.347095 7 H 4.601836 3.452394 2.143999 2.774571 4.222361 8 H 1.088424 2.134088 3.469960 3.963274 3.394553 9 H 2.130499 1.090647 2.186838 3.498560 3.922890 10 C 3.673652 2.439929 1.343934 2.485670 3.779089 11 C 4.220420 3.781234 2.486591 1.344664 2.442572 12 H 3.442414 3.922122 3.497308 2.187508 1.089853 13 H 2.183348 3.392220 3.960027 3.470081 2.133860 14 H 4.923575 4.224346 2.776759 2.144571 3.453968 15 S 5.309446 4.773865 3.736196 3.343819 4.156916 16 O 6.452579 5.947450 4.755587 4.099568 4.908352 17 H 4.041663 2.699666 2.137894 3.486592 4.662206 18 H 4.882127 4.665900 3.487826 2.139560 2.705566 19 O 5.014635 4.216566 3.287539 3.495073 4.499900 6 7 8 9 10 6 C 0.000000 7 H 4.919519 0.000000 8 H 2.184059 5.561088 0.000000 9 H 3.440979 3.715497 2.494367 0.000000 10 C 4.215248 1.080801 4.571449 2.634708 0.000000 11 C 3.675585 2.703820 5.306590 4.658408 2.942112 12 H 2.129953 4.927245 4.305787 5.012609 4.657265 13 H 1.089284 6.003454 2.457768 4.305242 5.302267 14 H 4.602252 2.093591 6.006569 4.927905 2.707167 15 S 5.032990 3.498660 6.249035 5.392389 3.784062 16 O 5.983634 4.167945 7.443118 6.621841 4.717598 17 H 4.874149 1.799569 4.761939 2.433096 1.080880 18 H 4.047679 3.726167 5.940531 5.615084 4.022334 19 O 5.137561 2.861343 5.884459 4.582024 3.014868 11 12 13 14 15 11 C 0.000000 12 H 2.638998 0.000000 13 H 4.573818 2.492681 0.000000 14 H 1.080337 3.718720 5.561934 0.000000 15 S 3.010471 4.400543 5.851189 3.019218 0.000000 16 O 3.316812 4.891669 6.751139 3.160649 1.410169 17 H 4.022950 5.612419 5.933133 3.730939 4.535061 18 H 1.080368 2.442021 4.768665 1.796348 3.371929 19 O 3.479771 5.040170 6.061148 3.305037 1.410074 16 17 18 19 16 O 0.000000 17 H 5.539500 0.000000 18 H 3.328702 5.103119 0.000000 19 O 2.610911 3.506752 4.178151 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6880694 0.5979712 0.5382540 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9440788138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121836744823E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.45D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087597 -0.000079337 -0.000014936 2 6 0.000247514 -0.000050271 0.000098448 3 6 0.000263639 0.000046554 0.000180730 4 6 0.000156907 0.000066281 0.000156695 5 6 -0.000013632 0.000027602 0.000011208 6 6 -0.000043331 -0.000048412 -0.000081715 7 1 0.000038233 0.000011641 0.000029700 8 1 0.000004381 -0.000012002 -0.000005052 9 1 0.000029407 -0.000009965 0.000012504 10 6 0.000401117 0.000080120 0.000284540 11 6 0.000212838 0.000137583 0.000282608 12 1 -0.000009639 0.000007778 -0.000001937 13 1 -0.000018652 -0.000001814 -0.000013618 14 1 0.000027912 0.000013988 0.000030140 15 16 -0.000823147 0.000055135 -0.000611018 16 8 0.000134463 -0.000375842 -0.000131621 17 1 0.000041529 0.000002028 0.000028037 18 1 0.000012037 0.000014414 0.000025411 19 8 -0.000749174 0.000114519 -0.000280125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823147 RMS 0.000211231 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011212397 at pt 95 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.53927 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.119107 0.226539 -0.612489 2 6 0 2.358251 1.181897 -0.044655 3 6 0 1.118686 0.866386 0.685175 4 6 0 0.741997 -0.567390 0.798938 5 6 0 1.620960 -1.546778 0.136874 6 6 0 2.737556 -1.177441 -0.519941 7 1 0 -0.554300 1.699770 1.735262 8 1 0 4.033674 0.462326 -1.153467 9 1 0 2.627631 2.236915 -0.106740 10 6 0 0.372974 1.857311 1.202850 11 6 0 -0.350043 -0.982475 1.464512 12 1 0 1.326904 -2.593191 0.216535 13 1 0 3.390743 -1.904889 -1.000219 14 1 0 -1.012526 -0.324203 2.007555 15 16 0 -2.186949 -0.133507 -0.792498 16 8 0 -3.226679 -0.880772 -0.202143 17 1 0 0.628912 2.903385 1.110892 18 1 0 -0.634853 -2.020795 1.553621 19 8 0 -1.812140 1.225194 -0.822869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346865 0.000000 3 C 2.468809 1.472658 0.000000 4 C 2.876300 2.526644 1.486791 0.000000 5 C 2.439393 2.832351 2.525128 1.473127 0.000000 6 C 1.457843 2.436441 2.872329 2.468574 1.347071 7 H 4.601767 3.452427 2.143851 2.774365 4.222164 8 H 1.088434 2.134078 3.470018 3.963249 3.394506 9 H 2.130479 1.090635 2.186869 3.498570 3.922889 10 C 3.673706 2.440036 1.343877 2.485658 3.779099 11 C 4.220266 3.781130 2.486527 1.344557 2.442521 12 H 3.442404 3.922140 3.497378 2.187506 1.089861 13 H 2.183370 3.392254 3.960147 3.470119 2.133860 14 H 4.923244 4.223983 2.776374 2.144352 3.453893 15 S 5.321302 4.790448 3.756398 3.361494 4.166681 16 O 6.454728 5.955740 4.766770 4.104968 4.904906 17 H 4.041858 2.699893 2.137868 3.486600 4.662276 18 H 4.882085 4.665875 3.487823 2.139544 2.705652 19 O 5.035749 4.242599 3.315521 3.516707 4.515651 6 7 8 9 10 6 C 0.000000 7 H 4.919411 0.000000 8 H 2.184060 5.561073 0.000000 9 H 3.441024 3.715667 2.494346 0.000000 10 C 4.215326 1.080796 4.571536 2.634882 0.000000 11 C 3.675504 2.703603 5.306434 4.658309 2.942041 12 H 2.129949 4.926965 4.305775 5.012616 4.657228 13 H 1.089266 6.003315 2.457754 4.305251 5.302319 14 H 4.602104 2.092984 6.006232 4.927505 2.706689 15 S 5.041312 3.523636 6.259510 5.410115 3.807620 16 O 5.980059 4.189791 7.444573 6.633402 4.735885 17 H 4.874335 1.799588 4.762195 2.433452 1.080848 18 H 4.047721 3.725868 5.940485 5.615042 4.022246 19 O 5.154042 2.889882 5.904643 4.609554 3.045953 11 12 13 14 15 11 C 0.000000 12 H 2.638940 0.000000 13 H 4.573754 2.492725 0.000000 14 H 1.080325 3.718735 5.561838 0.000000 15 S 3.031347 4.406286 5.855902 3.042356 0.000000 16 O 3.326127 4.882908 6.743590 3.177265 1.409952 17 H 4.022848 5.612434 5.933296 3.730368 4.557925 18 H 1.080355 2.442116 4.768748 1.796418 3.387496 19 O 3.499091 5.051141 6.074443 3.324351 1.409777 16 17 18 19 16 O 0.000000 17 H 5.559631 0.000000 18 H 3.331655 5.103005 0.000000 19 O 2.611764 3.537583 4.191677 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6793091 0.5948490 0.5361664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6190563234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000484 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122838337849E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.41D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079559 -0.000074478 -0.000014572 2 6 0.000228180 -0.000048825 0.000088358 3 6 0.000244594 0.000041343 0.000166780 4 6 0.000147788 0.000058921 0.000149599 5 6 -0.000011348 0.000024953 0.000014255 6 6 -0.000040501 -0.000045739 -0.000073433 7 1 0.000035469 0.000010604 0.000026882 8 1 0.000003730 -0.000011209 -0.000004763 9 1 0.000027018 -0.000009524 0.000011123 10 6 0.000369653 0.000072141 0.000258020 11 6 0.000203902 0.000125487 0.000269427 12 1 -0.000008776 0.000007324 -0.000001293 13 1 -0.000017559 -0.000001454 -0.000012169 14 1 0.000027016 0.000012470 0.000028899 15 16 -0.000777074 0.000057953 -0.000579423 16 8 0.000144199 -0.000344519 -0.000129880 17 1 0.000038034 0.000001813 0.000024961 18 1 0.000011770 0.000013230 0.000024323 19 8 -0.000705655 0.000109510 -0.000247093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777074 RMS 0.000198175 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012302984 at pt 143 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26928 NET REACTION COORDINATE UP TO THIS POINT = 7.80855 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.121986 0.223912 -0.613183 2 6 0 2.365588 1.180591 -0.041655 3 6 0 1.126733 0.867643 0.690590 4 6 0 0.746786 -0.565353 0.803995 5 6 0 1.620680 -1.546192 0.137319 6 6 0 2.736282 -1.179078 -0.522380 7 1 0 -0.541396 1.703916 1.745817 8 1 0 4.035984 0.457834 -1.155950 9 1 0 2.638216 2.234844 -0.102318 10 6 0 0.384971 1.859840 1.211362 11 6 0 -0.343281 -0.978467 1.473813 12 1 0 1.323585 -2.591835 0.215910 13 1 0 3.385618 -1.907563 -1.006256 14 1 0 -1.003057 -0.318699 2.018314 15 16 0 -2.195954 -0.132320 -0.800139 16 8 0 -3.224460 -0.890511 -0.204572 17 1 0 0.643669 2.905310 1.120638 18 1 0 -0.630338 -2.016134 1.563172 19 8 0 -1.829467 1.228397 -0.828879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346854 0.000000 3 C 2.468856 1.472712 0.000000 4 C 2.876266 2.526650 1.486842 0.000000 5 C 2.439353 2.832359 2.525211 1.473157 0.000000 6 C 1.457873 2.436503 2.872458 2.468607 1.347050 7 H 4.601702 3.452460 2.143714 2.774171 4.221971 8 H 1.088442 2.134070 3.470071 3.963221 3.394460 9 H 2.130462 1.090622 2.186897 3.498573 3.922886 10 C 3.673756 2.440139 1.343827 2.485644 3.779100 11 C 4.220113 3.781025 2.486464 1.344458 2.442473 12 H 3.442394 3.922156 3.497436 2.187503 1.089868 13 H 2.183391 3.392287 3.960255 3.470154 2.133860 14 H 4.922925 4.223637 2.776016 2.144146 3.453821 15 S 5.333136 4.806943 3.776565 3.379421 4.176668 16 O 6.456492 5.963610 4.777583 4.110199 4.901244 17 H 4.042040 2.700108 2.137844 3.486603 4.662331 18 H 4.882035 4.665842 3.487817 2.139529 2.705732 19 O 5.056916 4.268547 3.343358 3.538488 4.531599 6 7 8 9 10 6 C 0.000000 7 H 4.919303 0.000000 8 H 2.184060 5.561059 0.000000 9 H 3.441066 3.715833 2.494326 0.000000 10 C 4.215395 1.080791 4.571618 2.635051 0.000000 11 C 3.675424 2.703408 5.306278 4.658206 2.941976 12 H 2.129945 4.926687 4.305763 5.012620 4.657181 13 H 1.089249 6.003176 2.457741 4.305259 5.302362 14 H 4.601960 2.092453 6.005905 4.927122 2.706257 15 S 5.049733 3.548410 6.269923 5.427671 3.830928 16 O 5.976180 4.211164 7.445616 6.644492 4.753661 17 H 4.874501 1.799604 4.762435 2.433795 1.080816 18 H 4.047755 3.725592 5.940429 5.614990 4.022163 19 O 5.170681 2.917928 5.924884 4.636918 3.076530 11 12 13 14 15 11 C 0.000000 12 H 2.638886 0.000000 13 H 4.573691 2.492769 0.000000 14 H 1.080315 3.718746 5.561743 0.000000 15 S 3.052740 4.412338 5.860709 3.066173 0.000000 16 O 3.335551 4.874015 6.735742 3.194185 1.409745 17 H 4.022752 5.612435 5.933440 3.729848 4.580397 18 H 1.080342 2.442204 4.768820 1.796485 3.403696 19 O 3.518720 5.062360 6.087923 3.344094 1.409499 16 17 18 19 16 O 0.000000 17 H 5.579146 0.000000 18 H 3.334878 5.102895 0.000000 19 O 2.612573 3.567780 4.205567 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6705968 0.5917608 0.5340907 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.2975812614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123774721029E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=5.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072031 -0.000069912 -0.000014353 2 6 0.000210179 -0.000047468 0.000079211 3 6 0.000226789 0.000036205 0.000153646 4 6 0.000139579 0.000051654 0.000143623 5 6 -0.000008936 0.000022285 0.000017193 6 6 -0.000037928 -0.000043344 -0.000066087 7 1 0.000032745 0.000009644 0.000024176 8 1 0.000003120 -0.000010458 -0.000004509 9 1 0.000024797 -0.000009091 0.000009884 10 6 0.000339447 0.000064832 0.000232671 11 6 0.000196918 0.000113809 0.000258679 12 1 -0.000007941 0.000006853 -0.000000685 13 1 -0.000016574 -0.000001117 -0.000010889 14 1 0.000026297 0.000011017 0.000027842 15 16 -0.000735573 0.000061337 -0.000550529 16 8 0.000153357 -0.000314964 -0.000129133 17 1 0.000034696 0.000001663 0.000022055 18 1 0.000011682 0.000012050 0.000023512 19 8 -0.000664686 0.000105007 -0.000216306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735573 RMS 0.000186242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013528881 at pt 143 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.07782 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.124788 0.221266 -0.613913 2 6 0 2.372796 1.179237 -0.038767 3 6 0 1.134692 0.868812 0.695917 4 6 0 0.751650 -0.563417 0.809178 5 6 0 1.620467 -1.545664 0.137898 6 6 0 2.735020 -1.180734 -0.524738 7 1 0 -0.528736 1.707950 1.756023 8 1 0 4.038187 0.453349 -1.158492 9 1 0 2.648596 2.232728 -0.098102 10 6 0 0.396715 1.862273 1.219533 11 6 0 -0.336308 -0.974616 1.483405 12 1 0 1.320395 -2.590539 0.215496 13 1 0 3.380521 -1.910227 -1.012173 14 1 0 -0.993288 -0.313404 2.029516 15 16 0 -2.205007 -0.130979 -0.807949 16 8 0 -3.221910 -0.900213 -0.207103 17 1 0 0.658024 2.907147 1.129807 18 1 0 -0.625529 -2.011642 1.573077 19 8 0 -1.846879 1.231737 -0.834491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346845 0.000000 3 C 2.468897 1.472762 0.000000 4 C 2.876231 2.526652 1.486886 0.000000 5 C 2.439313 2.832365 2.525284 1.473183 0.000000 6 C 1.457901 2.436562 2.872575 2.468637 1.347030 7 H 4.601638 3.452492 2.143588 2.773989 4.221778 8 H 1.088450 2.134062 3.470118 3.963188 3.394414 9 H 2.130445 1.090610 2.186924 3.498569 3.922880 10 C 3.673801 2.440237 1.343781 2.485627 3.779092 11 C 4.219960 3.780917 2.486404 1.344366 2.442427 12 H 3.442384 3.922169 3.497485 2.187499 1.089875 13 H 2.183409 3.392317 3.960351 3.470184 2.133860 14 H 4.922616 4.223304 2.775684 2.143955 3.453751 15 S 5.344946 4.823338 3.796681 3.397635 4.186910 16 O 6.457847 5.971029 4.787993 4.115268 4.897371 17 H 4.042207 2.700312 2.137822 3.486601 4.662371 18 H 4.881976 4.665802 3.487808 2.139514 2.705804 19 O 5.078108 4.294367 3.370998 3.560418 4.547745 6 7 8 9 10 6 C 0.000000 7 H 4.919194 0.000000 8 H 2.184059 5.561043 0.000000 9 H 3.441106 3.715994 2.494308 0.000000 10 C 4.215453 1.080786 4.571693 2.635217 0.000000 11 C 3.675347 2.703241 5.306119 4.658097 2.941919 12 H 2.129944 4.926410 4.305751 5.012620 4.657124 13 H 1.089231 6.003033 2.457728 4.305266 5.302392 14 H 4.601821 2.092004 6.005584 4.926751 2.705874 15 S 5.058267 3.572883 6.280270 5.445040 3.853919 16 O 5.971985 4.231969 7.446225 6.655076 4.770855 17 H 4.874649 1.799617 4.762660 2.434128 1.080785 18 H 4.047781 3.725346 5.940361 5.614927 4.022088 19 O 5.187462 2.945343 5.945154 4.664070 3.106493 11 12 13 14 15 11 C 0.000000 12 H 2.638837 0.000000 13 H 4.573630 2.492813 0.000000 14 H 1.080306 3.718755 5.561647 0.000000 15 S 3.074746 4.418748 5.865625 3.090752 0.000000 16 O 3.345153 4.865010 6.727582 3.211474 1.409549 17 H 4.022663 5.612420 5.933562 3.729378 4.602397 18 H 1.080329 2.442288 4.768883 1.796550 3.420662 19 O 3.538709 5.073844 6.101575 3.364315 1.409239 16 17 18 19 16 O 0.000000 17 H 5.597964 0.000000 18 H 3.338489 5.102792 0.000000 19 O 2.613338 3.597222 4.219903 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6619229 0.5887078 0.5320290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9796795071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124651388675E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065070 -0.000065669 -0.000014201 2 6 0.000193495 -0.000046193 0.000070947 3 6 0.000210186 0.000031199 0.000141291 4 6 0.000132117 0.000044541 0.000138621 5 6 -0.000006484 0.000019626 0.000019942 6 6 -0.000035573 -0.000041227 -0.000059548 7 1 0.000030093 0.000008762 0.000021616 8 1 0.000002563 -0.000009750 -0.000004274 9 1 0.000022745 -0.000008672 0.000008781 10 6 0.000310606 0.000058181 0.000208558 11 6 0.000191658 0.000102649 0.000249923 12 1 -0.000007147 0.000006373 -0.000000125 13 1 -0.000015682 -0.000000807 -0.000009750 14 1 0.000025739 0.000009635 0.000026931 15 16 -0.000698211 0.000065109 -0.000523866 16 8 0.000161969 -0.000287154 -0.000129280 17 1 0.000031519 0.000001572 0.000019314 18 1 0.000011743 0.000010891 0.000022931 19 8 -0.000626405 0.000100934 -0.000187810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698211 RMS 0.000175383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014896164 at pt 143 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.34709 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.127505 0.218603 -0.614680 2 6 0 2.379861 1.177833 -0.035996 3 6 0 1.142543 0.869883 0.701144 4 6 0 0.756597 -0.561597 0.814503 5 6 0 1.620332 -1.545206 0.138620 6 6 0 2.733772 -1.182411 -0.527016 7 1 0 -0.516387 1.711858 1.765804 8 1 0 4.040276 0.448879 -1.161089 9 1 0 2.658753 2.230566 -0.094092 10 6 0 0.408155 1.864600 1.227310 11 6 0 -0.329082 -0.970950 1.493338 12 1 0 1.317353 -2.589317 0.215303 13 1 0 3.375454 -1.912879 -1.017980 14 1 0 -0.983179 -0.308350 2.041212 15 16 0 -2.214112 -0.129464 -0.815929 16 8 0 -3.219015 -0.909864 -0.209756 17 1 0 0.671907 2.908893 1.138333 18 1 0 -0.620363 -2.007352 1.583416 19 8 0 -1.864355 1.235224 -0.839680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346837 0.000000 3 C 2.468933 1.472808 0.000000 4 C 2.876192 2.526648 1.486923 0.000000 5 C 2.439273 2.832369 2.525345 1.473207 0.000000 6 C 1.457927 2.436618 2.872681 2.468664 1.347012 7 H 4.601572 3.452524 2.143473 2.773818 4.221583 8 H 1.088458 2.134054 3.470160 3.963151 3.394369 9 H 2.130430 1.090597 2.186950 3.498559 3.922872 10 C 3.673839 2.440330 1.343740 2.485609 3.779073 11 C 4.219807 3.780807 2.486346 1.344279 2.442385 12 H 3.442373 3.922179 3.497522 2.187495 1.089883 13 H 2.183426 3.392345 3.960435 3.470211 2.133861 14 H 4.922313 4.222981 2.775376 2.143775 3.453685 15 S 5.356727 4.839619 3.816718 3.416162 4.197433 16 O 6.458771 5.977967 4.797961 4.120181 4.893292 17 H 4.042360 2.700505 2.137802 3.486595 4.662396 18 H 4.881906 4.665751 3.487796 2.139498 2.705869 19 O 5.099295 4.320020 3.398389 3.582496 4.564089 6 7 8 9 10 6 C 0.000000 7 H 4.919081 0.000000 8 H 2.184057 5.561025 0.000000 9 H 3.441142 3.716152 2.494293 0.000000 10 C 4.215498 1.080780 4.571763 2.635379 0.000000 11 C 3.675271 2.703106 5.305957 4.657981 2.941875 12 H 2.129944 4.926131 4.305739 5.012618 4.657056 13 H 1.089213 6.002883 2.457716 4.305272 5.302409 14 H 4.601685 2.091646 6.005267 4.926387 2.705542 15 S 5.066925 3.596955 6.290547 5.462197 3.876519 16 O 5.967463 4.252113 7.446377 6.665121 4.787397 17 H 4.874777 1.799626 4.762870 2.434453 1.080755 18 H 4.047798 3.725131 5.940280 5.614853 4.022023 19 O 5.204372 2.971994 5.965426 4.690960 3.135740 11 12 13 14 15 11 C 0.000000 12 H 2.638794 0.000000 13 H 4.573569 2.492856 0.000000 14 H 1.080300 3.718764 5.561552 0.000000 15 S 3.097443 4.425558 5.870660 3.116159 0.000000 16 O 3.354993 4.855912 6.719099 3.229185 1.409362 17 H 4.022585 5.612388 5.933662 3.728961 4.623836 18 H 1.080318 2.442368 4.768934 1.796613 3.438510 19 O 3.559107 5.085604 6.115386 3.385060 1.408995 16 17 18 19 16 O 0.000000 17 H 5.616006 0.000000 18 H 3.342595 5.102698 0.000000 19 O 2.614061 3.625787 4.234762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6532812 0.5856920 0.5299833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6654338365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125473682874E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.11D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058720 -0.000061772 -0.000014042 2 6 0.000178078 -0.000044991 0.000063483 3 6 0.000194756 0.000026360 0.000129729 4 6 0.000125279 0.000037644 0.000134437 5 6 -0.000004060 0.000017011 0.000022484 6 6 -0.000033418 -0.000039368 -0.000053710 7 1 0.000027529 0.000007958 0.000019214 8 1 0.000002066 -0.000009093 -0.000004054 9 1 0.000020852 -0.000008260 0.000007798 10 6 0.000283238 0.000052166 0.000185751 11 6 0.000187851 0.000092107 0.000242707 12 1 -0.000006402 0.000005895 0.000000380 13 1 -0.000014875 -0.000000525 -0.000008740 14 1 0.000025324 0.000008332 0.000026138 15 16 -0.000664448 0.000069086 -0.000498966 16 8 0.000170013 -0.000261079 -0.000130226 17 1 0.000028518 0.000001520 0.000016748 18 1 0.000011920 0.000009770 0.000022526 19 8 -0.000590939 0.000097240 -0.000161657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664448 RMS 0.000165533 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016401491 at pt 143 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26927 NET REACTION COORDINATE UP TO THIS POINT = 8.61636 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.130131 0.215925 -0.615481 2 6 0 2.386767 1.176379 -0.033341 3 6 0 1.150265 0.870849 0.706255 4 6 0 0.761636 -0.559909 0.819979 5 6 0 1.620284 -1.544826 0.139488 6 6 0 2.732539 -1.184111 -0.529217 7 1 0 -0.504412 1.715628 1.775089 8 1 0 4.042248 0.444430 -1.163735 9 1 0 2.668665 2.228360 -0.090286 10 6 0 0.419242 1.866813 1.234646 11 6 0 -0.321569 -0.967493 1.503654 12 1 0 1.314477 -2.588181 0.215334 13 1 0 3.370422 -1.915517 -1.023684 14 1 0 -0.972698 -0.303563 2.053441 15 16 0 -2.223267 -0.127759 -0.824075 16 8 0 -3.215768 -0.919453 -0.212549 17 1 0 0.685249 2.910545 1.146158 18 1 0 -0.614781 -2.003293 1.594251 19 8 0 -1.881878 1.238866 -0.844428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346829 0.000000 3 C 2.468963 1.472850 0.000000 4 C 2.876149 2.526639 1.486955 0.000000 5 C 2.439235 2.832371 2.525396 1.473230 0.000000 6 C 1.457952 2.436671 2.872776 2.468688 1.346995 7 H 4.601504 3.452553 2.143366 2.773659 4.221384 8 H 1.088464 2.134048 3.470196 3.963110 3.394325 9 H 2.130416 1.090584 2.186973 3.498541 3.922861 10 C 3.673870 2.440419 1.343703 2.485591 3.779042 11 C 4.219650 3.780691 2.486291 1.344198 2.442346 12 H 3.442364 3.922188 3.497550 2.187490 1.089890 13 H 2.183441 3.392370 3.960507 3.470235 2.133862 14 H 4.922014 4.222664 2.775090 2.143608 3.453622 15 S 5.368473 4.855764 3.836645 3.435012 4.208255 16 O 6.459247 5.984398 4.807455 4.124939 4.889010 17 H 4.042499 2.700687 2.137783 3.486586 4.662404 18 H 4.881825 4.665690 3.487781 2.139481 2.705927 19 O 5.120455 4.345468 3.425485 3.604720 4.580630 6 7 8 9 10 6 C 0.000000 7 H 4.918960 0.000000 8 H 2.184055 5.561003 0.000000 9 H 3.441177 3.716307 2.494279 0.000000 10 C 4.215530 1.080774 4.571825 2.635539 0.000000 11 C 3.675196 2.703007 5.305789 4.657856 2.941846 12 H 2.129946 4.925847 4.305728 5.012614 4.656975 13 H 1.089195 6.002723 2.457705 4.305277 5.302409 14 H 4.601551 2.091388 6.004948 4.926025 2.705264 15 S 5.075710 3.620524 6.300750 5.479118 3.898654 16 O 5.962607 4.271512 7.446055 6.674595 4.803223 17 H 4.874884 1.799632 4.763063 2.434771 1.080725 18 H 4.047805 3.724951 5.940182 5.614764 4.021970 19 O 5.221401 2.997763 5.985680 4.717549 3.164177 11 12 13 14 15 11 C 0.000000 12 H 2.638759 0.000000 13 H 4.573509 2.492900 0.000000 14 H 1.080295 3.718775 5.561455 0.000000 15 S 3.120886 4.432795 5.875821 3.142439 0.000000 16 O 3.365122 4.846736 6.710289 3.247367 1.409185 17 H 4.022520 5.612339 5.933738 3.728598 4.644629 18 H 1.080307 2.442446 4.768976 1.796676 3.457333 19 O 3.579954 5.097654 6.129349 3.406367 1.408768 16 17 18 19 16 O 0.000000 17 H 5.633197 0.000000 18 H 3.347292 5.102615 0.000000 19 O 2.614742 3.653366 4.250210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6446704 0.5827158 0.5279562 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3549824247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000474 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126246720251E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052974 -0.000058238 -0.000013861 2 6 0.000163910 -0.000043849 0.000056793 3 6 0.000180430 0.000021748 0.000118930 4 6 0.000118927 0.000031031 0.000130926 5 6 -0.000001740 0.000014477 0.000024792 6 6 -0.000031449 -0.000037756 -0.000048482 7 1 0.000025081 0.000007226 0.000016980 8 1 0.000001632 -0.000008488 -0.000003842 9 1 0.000019119 -0.000007860 0.000006928 10 6 0.000257448 0.000046749 0.000164335 11 6 0.000185194 0.000082285 0.000236604 12 1 -0.000005710 0.000005424 0.000000834 13 1 -0.000014141 -0.000000275 -0.000007840 14 1 0.000025030 0.000007106 0.000025399 15 16 -0.000633779 0.000073168 -0.000475346 16 8 0.000177520 -0.000236686 -0.000131871 17 1 0.000025698 0.000001498 0.000014355 18 1 0.000012190 0.000008703 0.000022241 19 8 -0.000558335 0.000093738 -0.000137874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633779 RMS 0.000156617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018049324 at pt 191 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 8.88562 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.132663 0.213234 -0.616313 2 6 0 2.393502 1.174874 -0.030805 3 6 0 1.157838 0.871703 0.711235 4 6 0 0.766768 -0.558366 0.825611 5 6 0 1.620329 -1.544535 0.140506 6 6 0 2.731325 -1.185836 -0.531340 7 1 0 -0.492866 1.719250 1.783818 8 1 0 4.044104 0.440008 -1.166419 9 1 0 2.678316 2.226112 -0.086682 10 6 0 0.429930 1.868907 1.241499 11 6 0 -0.313747 -0.964264 1.514377 12 1 0 1.311777 -2.587143 0.215592 13 1 0 3.365428 -1.918139 -1.029289 14 1 0 -0.961823 -0.299065 2.066224 15 16 0 -2.232465 -0.125852 -0.832373 16 8 0 -3.212159 -0.928967 -0.215502 17 1 0 0.697993 2.912102 1.153230 18 1 0 -0.608743 -1.999491 1.605626 19 8 0 -1.899432 1.242669 -0.848724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346822 0.000000 3 C 2.468988 1.472889 0.000000 4 C 2.876104 2.526624 1.486981 0.000000 5 C 2.439197 2.832371 2.525437 1.473250 0.000000 6 C 1.457974 2.436721 2.872859 2.468708 1.346979 7 H 4.601432 3.452582 2.143267 2.773512 4.221180 8 H 1.088470 2.134041 3.470227 3.963062 3.394282 9 H 2.130404 1.090571 2.186995 3.498516 3.922847 10 C 3.673893 2.440503 1.343669 2.485574 3.778997 11 C 4.219489 3.780569 2.486238 1.344123 2.442312 12 H 3.442354 3.922194 3.497567 2.187486 1.089896 13 H 2.183455 3.392394 3.960567 3.470255 2.133863 14 H 4.921714 4.222349 2.774825 2.143451 3.453563 15 S 5.380173 4.871752 3.856423 3.454183 4.219381 16 O 6.459261 5.990301 4.816444 4.129543 4.884528 17 H 4.042622 2.700861 2.137766 3.486576 4.662395 18 H 4.881730 4.665616 3.487764 2.139462 2.705979 19 O 5.141570 4.370683 3.452244 3.627085 4.597369 6 7 8 9 10 6 C 0.000000 7 H 4.918830 0.000000 8 H 2.184052 5.560976 0.000000 9 H 3.441210 3.716460 2.494269 0.000000 10 C 4.215547 1.080768 4.571879 2.635698 0.000000 11 C 3.675122 2.702948 5.305612 4.657718 2.941833 12 H 2.129949 4.925554 4.305718 5.012606 4.656879 13 H 1.089177 6.002549 2.457695 4.305282 5.302390 14 H 4.601418 2.091236 6.004624 4.925661 2.705041 15 S 5.084624 3.643495 6.310872 5.495777 3.920249 16 O 5.957411 4.290092 7.445247 6.683474 4.818274 17 H 4.874968 1.799635 4.763242 2.435085 1.080697 18 H 4.047803 3.724810 5.940065 5.614658 4.021932 19 O 5.238538 3.022554 6.005899 4.743801 3.191729 11 12 13 14 15 11 C 0.000000 12 H 2.638732 0.000000 13 H 4.573450 2.492945 0.000000 14 H 1.080290 3.718790 5.561358 0.000000 15 S 3.145099 4.440477 5.881111 3.169606 0.000000 16 O 3.375577 4.837498 6.701146 3.266048 1.409016 17 H 4.022470 5.612271 5.933787 3.728289 4.664694 18 H 1.080298 2.442525 4.769007 1.796737 3.477188 19 O 3.601277 5.109999 6.143457 3.428262 1.408555 16 17 18 19 16 O 0.000000 17 H 5.649472 0.000000 18 H 3.352657 5.102545 0.000000 19 O 2.615383 3.679870 4.266300 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6360938 0.5797820 0.5259499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0485215904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126975281923E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047822 -0.000055071 -0.000013628 2 6 0.000150932 -0.000042759 0.000050805 3 6 0.000167145 0.000017417 0.000108900 4 6 0.000112930 0.000024785 0.000127927 5 6 0.000000431 0.000012050 0.000026846 6 6 -0.000029650 -0.000036370 -0.000043764 7 1 0.000022764 0.000006563 0.000014917 8 1 0.000001259 -0.000007936 -0.000003640 9 1 0.000017536 -0.000007472 0.000006158 10 6 0.000233327 0.000041877 0.000144354 11 6 0.000183363 0.000073258 0.000231154 12 1 -0.000005076 0.000004966 0.000001236 13 1 -0.000013469 -0.000000060 -0.000007033 14 1 0.000024825 0.000005966 0.000024685 15 16 -0.000605579 0.000077179 -0.000452559 16 8 0.000184434 -0.000213942 -0.000134080 17 1 0.000023068 0.000001484 0.000012141 18 1 0.000012513 0.000007711 0.000022020 19 8 -0.000528574 0.000090352 -0.000116441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605579 RMS 0.000148532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019822097 at pt 191 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.15488 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.135100 0.210529 -0.617172 2 6 0 2.400058 1.173317 -0.028388 3 6 0 1.165246 0.872443 0.716072 4 6 0 0.771994 -0.556974 0.831397 5 6 0 1.620472 -1.544337 0.141672 6 6 0 2.730132 -1.187588 -0.533384 7 1 0 -0.481796 1.722716 1.791941 8 1 0 4.045846 0.435617 -1.169128 9 1 0 2.687695 2.223825 -0.083276 10 6 0 0.440182 1.870878 1.247836 11 6 0 -0.305603 -0.961278 1.525514 12 1 0 1.309261 -2.586210 0.216075 13 1 0 3.360477 -1.920745 -1.034795 14 1 0 -0.950543 -0.294869 2.079565 15 16 0 -2.241694 -0.123733 -0.840801 16 8 0 -3.208185 -0.938396 -0.218631 17 1 0 0.710091 2.913564 1.159511 18 1 0 -0.602219 -1.995961 1.617565 19 8 0 -1.917008 1.246637 -0.852567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346816 0.000000 3 C 2.469007 1.472925 0.000000 4 C 2.876053 2.526604 1.487004 0.000000 5 C 2.439159 2.832370 2.525468 1.473269 0.000000 6 C 1.457996 2.436769 2.872932 2.468725 1.346966 7 H 4.601355 3.452610 2.143176 2.773377 4.220966 8 H 1.088475 2.134035 3.470253 3.963009 3.394238 9 H 2.130394 1.090557 2.187017 3.498482 3.922832 10 C 3.673908 2.440584 1.343638 2.485556 3.778939 11 C 4.219322 3.780438 2.486187 1.344052 2.442282 12 H 3.442345 3.922199 3.497573 2.187482 1.089903 13 H 2.183468 3.392415 3.960615 3.470272 2.133864 14 H 4.921412 4.222033 2.774579 2.143305 3.453508 15 S 5.391814 4.887557 3.876010 3.473652 4.230803 16 O 6.458802 5.995657 4.824904 4.133990 4.879847 17 H 4.042730 2.701028 2.137751 3.486563 4.662367 18 H 4.881619 4.665528 3.487745 2.139441 2.706027 19 O 5.162628 4.395646 3.478640 3.649587 4.614305 6 7 8 9 10 6 C 0.000000 7 H 4.918687 0.000000 8 H 2.184049 5.560943 0.000000 9 H 3.441241 3.716613 2.494261 0.000000 10 C 4.215546 1.080761 4.571925 2.635857 0.000000 11 C 3.675046 2.702934 5.305424 4.657566 2.941838 12 H 2.129955 4.925250 4.305709 5.012597 4.656766 13 H 1.089159 6.002358 2.457686 4.305286 5.302352 14 H 4.601284 2.091196 6.004292 4.925289 2.704875 15 S 5.093657 3.665780 6.320904 5.512145 3.941236 16 O 5.951871 4.307797 7.443945 6.691738 4.832508 17 H 4.875029 1.799633 4.763406 2.435400 1.080669 18 H 4.047791 3.724711 5.939928 5.614533 4.021908 19 O 5.255781 3.046294 6.026076 4.769695 3.218341 11 12 13 14 15 11 C 0.000000 12 H 2.638716 0.000000 13 H 4.573391 2.492992 0.000000 14 H 1.080287 3.718811 5.561259 0.000000 15 S 3.170075 4.448602 5.886527 3.197639 0.000000 16 O 3.386377 4.828207 6.691670 3.285237 1.408856 17 H 4.022436 5.612182 5.933807 3.728035 4.683957 18 H 1.080288 2.442606 4.769028 1.796799 3.498096 19 O 3.623090 5.122648 6.157708 3.450752 1.408358 16 17 18 19 16 O 0.000000 17 H 5.664782 0.000000 18 H 3.358738 5.102490 0.000000 19 O 2.615985 3.705234 4.283067 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6275593 0.5768941 0.5239669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7462889474 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000058 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127663685286E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.51D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043239 -0.000052248 -0.000013324 2 6 0.000139068 -0.000041713 0.000045455 3 6 0.000154821 0.000013421 0.000099620 4 6 0.000107163 0.000018977 0.000125253 5 6 0.000002398 0.000009755 0.000028648 6 6 -0.000028005 -0.000035191 -0.000039469 7 1 0.000020592 0.000005965 0.000013022 8 1 0.000000947 -0.000007438 -0.000003441 9 1 0.000016096 -0.000007101 0.000005475 10 6 0.000210941 0.000037496 0.000125829 11 6 0.000181996 0.000065094 0.000225922 12 1 -0.000004501 0.000004529 0.000001586 13 1 -0.000012850 0.000000120 -0.000006305 14 1 0.000024669 0.000004921 0.000023952 15 16 -0.000579201 0.000080977 -0.000430134 16 8 0.000190700 -0.000192802 -0.000136726 17 1 0.000020635 0.000001457 0.000010112 18 1 0.000012857 0.000006813 0.000021813 19 8 -0.000501563 0.000086968 -0.000097289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579201 RMS 0.000141157 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021704264 at pt 191 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.42413 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.137443 0.207810 -0.618050 2 6 0 2.406428 1.171709 -0.026090 3 6 0 1.172474 0.873067 0.720754 4 6 0 0.777309 -0.555740 0.837329 5 6 0 1.620711 -1.544239 0.142985 6 6 0 2.728961 -1.189371 -0.535346 7 1 0 -0.471232 1.726026 1.799426 8 1 0 4.047479 0.431254 -1.171849 9 1 0 2.696795 2.221498 -0.080064 10 6 0 0.449974 1.872726 1.253636 11 6 0 -0.297138 -0.958538 1.537055 12 1 0 1.306928 -2.585390 0.216781 13 1 0 3.355574 -1.923340 -1.040195 14 1 0 -0.938865 -0.290977 2.093441 15 16 0 -2.250936 -0.121399 -0.849327 16 8 0 -3.203841 -0.947732 -0.221957 17 1 0 0.721514 2.914932 1.164983 18 1 0 -0.595204 -1.992710 1.630065 19 8 0 -1.934607 1.250770 -0.855962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346811 0.000000 3 C 2.469021 1.472958 0.000000 4 C 2.875998 2.526579 1.487022 0.000000 5 C 2.439123 2.832368 2.525490 1.473286 0.000000 6 C 1.458016 2.436815 2.872993 2.468739 1.346953 7 H 4.601272 3.452638 2.143092 2.773255 4.220741 8 H 1.088479 2.134030 3.470273 3.962949 3.394196 9 H 2.130385 1.090543 2.187037 3.498440 3.922815 10 C 3.673913 2.440663 1.343610 2.485539 3.778864 11 C 4.219146 3.780297 2.486138 1.343987 2.442258 12 H 3.442338 3.922203 3.497569 2.187477 1.089909 13 H 2.183480 3.392435 3.960651 3.470285 2.133866 14 H 4.921103 4.221712 2.774351 2.143168 3.453458 15 S 5.403378 4.903151 3.895363 3.493384 4.242501 16 O 6.457867 6.000460 4.832820 4.138273 4.874968 17 H 4.042824 2.701188 2.137737 3.486550 4.662321 18 H 4.881491 4.665425 3.487722 2.139417 2.706069 19 O 5.183633 4.420354 3.504660 3.672220 4.631442 6 7 8 9 10 6 C 0.000000 7 H 4.918530 0.000000 8 H 2.184045 5.560905 0.000000 9 H 3.441271 3.716769 2.494257 0.000000 10 C 4.215527 1.080754 4.571964 2.636019 0.000000 11 C 3.674971 2.702967 5.305223 4.657396 2.941863 12 H 2.129963 4.924929 4.305700 5.012586 4.656633 13 H 1.089140 6.002147 2.457678 4.305290 5.302290 14 H 4.601150 2.091274 6.003946 4.924904 2.704766 15 S 5.102796 3.687305 6.330836 5.528198 3.961553 16 O 5.945986 4.324595 7.442147 6.699377 4.845898 17 H 4.875066 1.799628 4.763558 2.435719 1.080642 18 H 4.047769 3.724654 5.939767 5.614387 4.021901 19 O 5.273134 3.068945 6.046218 4.795228 3.243988 11 12 13 14 15 11 C 0.000000 12 H 2.638712 0.000000 13 H 4.573332 2.493040 0.000000 14 H 1.080285 3.718840 5.561159 0.000000 15 S 3.195770 4.457156 5.892061 3.226480 0.000000 16 O 3.397523 4.818865 6.681860 3.304922 1.408704 17 H 4.022419 5.612071 5.933798 3.727834 4.702362 18 H 1.080280 2.442693 4.769040 1.796862 3.520034 19 O 3.645391 5.135606 6.172109 3.473826 1.408174 16 17 18 19 16 O 0.000000 17 H 5.679101 0.000000 18 H 3.365553 5.102450 0.000000 19 O 2.616549 3.729427 4.300522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6190794 0.5740552 0.5220091 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4485424387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128315664359E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039180 -0.000049756 -0.000012939 2 6 0.000128246 -0.000040705 0.000040670 3 6 0.000143362 0.000009812 0.000091046 4 6 0.000101525 0.000013684 0.000122718 5 6 0.000004122 0.000007614 0.000030180 6 6 -0.000026490 -0.000034198 -0.000035506 7 1 0.000018576 0.000005426 0.000011291 8 1 0.000000692 -0.000006993 -0.000003243 9 1 0.000014789 -0.000006748 0.000004873 10 6 0.000190316 0.000033550 0.000108760 11 6 0.000180711 0.000057833 0.000220492 12 1 -0.000003984 0.000004117 0.000001890 13 1 -0.000012272 0.000000264 -0.000005636 14 1 0.000024519 0.000003976 0.000023164 15 16 -0.000553977 0.000084419 -0.000407624 16 8 0.000196269 -0.000173172 -0.000139688 17 1 0.000018400 0.000001402 0.000008262 18 1 0.000013182 0.000006023 0.000021570 19 8 -0.000477166 0.000083452 -0.000080280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553977 RMS 0.000134356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 115 Maximum DWI gradient std dev = 0.023683628 at pt 143 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.69339 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.139694 0.205073 -0.618941 2 6 0 2.412614 1.170048 -0.023908 3 6 0 1.179515 0.873577 0.725270 4 6 0 0.782704 -0.554661 0.843392 5 6 0 1.621045 -1.544241 0.144441 6 6 0 2.727814 -1.191188 -0.537222 7 1 0 -0.461194 1.729181 1.806255 8 1 0 4.049014 0.426916 -1.174566 9 1 0 2.705618 2.219132 -0.077041 10 6 0 0.459293 1.874452 1.258885 11 6 0 -0.288367 -0.956039 1.548970 12 1 0 1.304776 -2.584685 0.217703 13 1 0 3.350723 -1.925928 -1.045482 14 1 0 -0.926808 -0.287382 2.107810 15 16 0 -2.260170 -0.118850 -0.857913 16 8 0 -3.199126 -0.956975 -0.225496 17 1 0 0.732250 2.916211 1.169639 18 1 0 -0.587709 -1.989733 1.643098 19 8 0 -1.952240 1.255069 -0.858922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346806 0.000000 3 C 2.469029 1.472989 0.000000 4 C 2.875938 2.526547 1.487036 0.000000 5 C 2.439088 2.832365 2.525501 1.473301 0.000000 6 C 1.458036 2.436858 2.873042 2.468748 1.346941 7 H 4.601183 3.452666 2.143015 2.773143 4.220502 8 H 1.088483 2.134025 3.470289 3.962882 3.394153 9 H 2.130379 1.090529 2.187056 3.498389 3.922797 10 C 3.673910 2.440739 1.343583 2.485523 3.778772 11 C 4.218960 3.780144 2.486092 1.343926 2.442240 12 H 3.442332 3.922206 3.497554 2.187474 1.089915 13 H 2.183492 3.392452 3.960674 3.470294 2.133868 14 H 4.920786 4.221382 2.774138 2.143041 3.453414 15 S 5.414847 4.918509 3.914436 3.513325 4.254442 16 O 6.456454 6.004706 4.840183 4.142385 4.869885 17 H 4.042905 2.701345 2.137724 3.486536 4.662255 18 H 4.881345 4.665304 3.487698 2.139391 2.706109 19 O 5.204602 4.444820 3.530310 3.694985 4.648789 6 7 8 9 10 6 C 0.000000 7 H 4.918355 0.000000 8 H 2.184041 5.560860 0.000000 9 H 3.441300 3.716928 2.494256 0.000000 10 C 4.215489 1.080747 4.571996 2.636187 0.000000 11 C 3.674894 2.703049 5.305006 4.657206 2.941909 12 H 2.129973 4.924590 4.305693 5.012573 4.656480 13 H 1.089122 6.001912 2.457671 4.305295 5.302204 14 H 4.601014 2.091473 6.003584 4.924501 2.704714 15 S 5.112019 3.708009 6.340657 5.543913 3.981152 16 O 5.939752 4.340474 7.439854 6.706393 4.858436 17 H 4.875077 1.799618 4.763697 2.436045 1.080616 18 H 4.047736 3.724641 5.939581 5.614217 4.021911 19 O 5.290612 3.090496 6.066343 4.820415 3.268675 11 12 13 14 15 11 C 0.000000 12 H 2.638723 0.000000 13 H 4.573275 2.493090 0.000000 14 H 1.080283 3.718880 5.561058 0.000000 15 S 3.222107 4.466109 5.897697 3.256036 0.000000 16 O 3.408995 4.809470 6.671715 3.325071 1.408561 17 H 4.022420 5.611935 5.933757 3.727686 4.719866 18 H 1.080273 2.442788 4.769044 1.796927 3.542935 19 O 3.668162 5.148882 6.186677 3.497451 1.408004 16 17 18 19 16 O 0.000000 17 H 5.692423 0.000000 18 H 3.373090 5.102425 0.000000 19 O 2.617077 3.752457 4.318656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6106702 0.5712686 0.5200779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1555395865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128934284240E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.10D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035615 -0.000047577 -0.000012446 2 6 0.000118372 -0.000039717 0.000036372 3 6 0.000132675 0.000006629 0.000083113 4 6 0.000095922 0.000008968 0.000120127 5 6 0.000005581 0.000005642 0.000031430 6 6 -0.000025086 -0.000033363 -0.000031791 7 1 0.000016720 0.000004940 0.000009712 8 1 0.000000488 -0.000006600 -0.000003043 9 1 0.000013602 -0.000006417 0.000004334 10 6 0.000171451 0.000029997 0.000093123 11 6 0.000179128 0.000051493 0.000214500 12 1 -0.000003525 0.000003734 0.000002151 13 1 -0.000011722 0.000000370 -0.000005015 14 1 0.000024335 0.000003135 0.000022293 15 16 -0.000529278 0.000087366 -0.000384626 16 8 0.000201082 -0.000154959 -0.000142846 17 1 0.000016365 0.000001310 0.000006595 18 1 0.000013452 0.000005352 0.000021248 19 8 -0.000455178 0.000079697 -0.000065230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529278 RMS 0.000127987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025750695 at pt 143 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 9.96265 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.141863 0.202313 -0.619836 2 6 0 2.418620 1.168334 -0.021841 3 6 0 1.186365 0.873978 0.729614 4 6 0 0.788166 -0.553733 0.849567 5 6 0 1.621465 -1.544346 0.146035 6 6 0 2.726693 -1.193046 -0.539006 7 1 0 -0.451684 1.732191 1.812424 8 1 0 4.050462 0.422592 -1.177264 9 1 0 2.714174 2.216727 -0.074203 10 6 0 0.468140 1.876064 1.263586 11 6 0 -0.279317 -0.953766 1.561211 12 1 0 1.302792 -2.584094 0.218837 13 1 0 3.345929 -1.928520 -1.050642 14 1 0 -0.914407 -0.284063 2.122608 15 16 0 -2.269367 -0.116093 -0.866517 16 8 0 -3.194038 -0.966129 -0.229269 17 1 0 0.742309 2.917405 1.173494 18 1 0 -0.579765 -1.987017 1.656618 19 8 0 -1.969933 1.259534 -0.861461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346802 0.000000 3 C 2.469032 1.473018 0.000000 4 C 2.875872 2.526509 1.487047 0.000000 5 C 2.439054 2.832362 2.525503 1.473316 0.000000 6 C 1.458055 2.436901 2.873081 2.468754 1.346931 7 H 4.601086 3.452695 2.142944 2.773043 4.220248 8 H 1.088486 2.134021 3.470300 3.962806 3.394112 9 H 2.130375 1.090514 2.187075 3.498329 3.922778 10 C 3.673896 2.440814 1.343559 2.485507 3.778662 11 C 4.218762 3.779977 2.486047 1.343869 2.442228 12 H 3.442327 3.922208 3.497529 2.187470 1.089921 13 H 2.183503 3.392468 3.960684 3.470300 2.133870 14 H 4.920456 4.221041 2.773939 2.142921 3.453375 15 S 5.426199 4.933604 3.933187 3.533408 4.266584 16 O 6.454567 6.008401 4.846997 4.146312 4.864592 17 H 4.042972 2.701498 2.137712 3.486521 4.662168 18 H 4.881180 4.665166 3.487670 2.139362 2.706147 19 O 5.225567 4.469080 3.555614 3.717884 4.666362 6 7 8 9 10 6 C 0.000000 7 H 4.918161 0.000000 8 H 2.184038 5.560810 0.000000 9 H 3.441329 3.717095 2.494259 0.000000 10 C 4.215428 1.080740 4.572020 2.636361 0.000000 11 C 3.674815 2.703181 5.304771 4.656994 2.941975 12 H 2.129985 4.924228 4.305688 5.012559 4.656303 13 H 1.089103 6.001650 2.457667 4.305301 5.302092 14 H 4.600875 2.091795 6.003203 4.924077 2.704719 15 S 5.121299 3.727847 6.350353 5.559271 3.999996 16 O 5.933168 4.355450 7.437071 6.712793 4.870136 17 H 4.875064 1.799606 4.763826 2.436381 1.080590 18 H 4.047693 3.724673 5.939369 5.614021 4.021937 19 O 5.308241 3.110971 6.086490 4.845292 3.292436 11 12 13 14 15 11 C 0.000000 12 H 2.638751 0.000000 13 H 4.573219 2.493143 0.000000 14 H 1.080282 3.718932 5.560955 0.000000 15 S 3.248978 4.475415 5.903417 3.286182 0.000000 16 O 3.420756 4.800009 6.661232 3.345632 1.408426 17 H 4.022439 5.611774 5.933684 3.727589 4.736448 18 H 1.080267 2.442895 4.769041 1.796993 3.566696 19 O 3.691371 5.162485 6.201441 3.521575 1.407848 16 17 18 19 16 O 0.000000 17 H 5.704770 0.000000 18 H 3.381302 5.102415 0.000000 19 O 2.617571 3.774365 4.337439 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6023510 0.5685372 0.5181740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8675202900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000450 0.000023 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129521910986E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032496 -0.000045680 -0.000011839 2 6 0.000109358 -0.000038747 0.000032493 3 6 0.000122673 0.000003899 0.000075751 4 6 0.000090297 0.000004878 0.000117283 5 6 0.000006747 0.000003850 0.000032396 6 6 -0.000023756 -0.000032660 -0.000028250 7 1 0.000015029 0.000004505 0.000008277 8 1 0.000000329 -0.000006257 -0.000002837 9 1 0.000012523 -0.000006108 0.000003848 10 6 0.000154303 0.000026800 0.000078865 11 6 0.000176897 0.000046063 0.000207661 12 1 -0.000003121 0.000003384 0.000002368 13 1 -0.000011190 0.000000439 -0.000004426 14 1 0.000024072 0.000002404 0.000021319 15 16 -0.000504561 0.000089717 -0.000360804 16 8 0.000205116 -0.000138021 -0.000146110 17 1 0.000014526 0.000001177 0.000005104 18 1 0.000013632 0.000004802 0.000020814 19 8 -0.000435370 0.000075555 -0.000051915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504561 RMS 0.000121918 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 19 Maximum DWI gradient std dev = 0.027912655 at pt 143 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.23191 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.143956 0.199521 -0.620725 2 6 0 2.424455 1.166566 -0.019886 3 6 0 1.193027 0.874277 0.733779 4 6 0 0.793678 -0.552945 0.855827 5 6 0 1.621962 -1.544551 0.147760 6 6 0 2.725599 -1.194950 -0.540690 7 1 0 -0.442690 1.735069 1.817939 8 1 0 4.051840 0.418266 -1.179927 9 1 0 2.722480 2.214278 -0.071546 10 6 0 0.476528 1.877571 1.267745 11 6 0 -0.270027 -0.951697 1.573720 12 1 0 1.300960 -2.583616 0.220175 13 1 0 3.341195 -1.931128 -1.055655 14 1 0 -0.901709 -0.280988 2.137753 15 16 0 -2.278497 -0.113135 -0.875090 16 8 0 -3.188574 -0.975207 -0.233297 17 1 0 0.751717 2.918523 1.176572 18 1 0 -0.571421 -1.984534 1.670558 19 8 0 -1.987725 1.264164 -0.863595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346799 0.000000 3 C 2.469029 1.473044 0.000000 4 C 2.875799 2.526465 1.487056 0.000000 5 C 2.439021 2.832359 2.525497 1.473329 0.000000 6 C 1.458074 2.436942 2.873108 2.468754 1.346922 7 H 4.600980 3.452726 2.142880 2.772953 4.219975 8 H 1.088489 2.134017 3.470307 3.962722 3.394070 9 H 2.130373 1.090499 2.187093 3.498259 3.922759 10 C 3.673873 2.440889 1.343536 2.485491 3.778532 11 C 4.218551 3.779795 2.486003 1.343816 2.442224 12 H 3.442325 3.922210 3.497493 2.187467 1.089927 13 H 2.183514 3.392483 3.960682 3.470302 2.133873 14 H 4.920111 4.220685 2.773751 2.142809 3.453343 15 S 5.437413 4.948411 3.951572 3.553558 4.278874 16 O 6.452211 6.011558 4.853272 4.150040 4.859075 17 H 4.043026 2.701651 2.137700 3.486506 4.662061 18 H 4.880994 4.665009 3.487640 2.139330 2.706183 19 O 5.246580 4.493185 3.580615 3.740923 4.684182 6 7 8 9 10 6 C 0.000000 7 H 4.917946 0.000000 8 H 2.184035 5.560752 0.000000 9 H 3.441358 3.717269 2.494267 0.000000 10 C 4.215346 1.080732 4.572037 2.636545 0.000000 11 C 3.674735 2.703362 5.304518 4.656758 2.942061 12 H 2.130001 4.923840 4.305685 5.012545 4.656101 13 H 1.089085 6.001360 2.457664 4.305308 5.301952 14 H 4.600733 2.092239 6.002799 4.923626 2.704778 15 S 5.130607 3.746792 6.359913 5.574254 4.018061 16 O 5.926231 4.369558 7.433806 6.718596 4.881028 17 H 4.875024 1.799590 4.763947 2.436732 1.080566 18 H 4.047641 3.724747 5.939129 5.613799 4.021979 19 O 5.326062 3.130417 6.106714 4.869917 3.315331 11 12 13 14 15 11 C 0.000000 12 H 2.638795 0.000000 13 H 4.573163 2.493199 0.000000 14 H 1.080281 3.718998 5.560850 0.000000 15 S 3.276250 4.485019 5.909201 3.316767 0.000000 16 O 3.432751 4.790462 6.650409 3.366537 1.408299 17 H 4.022474 5.611586 5.933578 3.727540 4.752102 18 H 1.080263 2.443014 4.769031 1.797062 3.591179 19 O 3.714975 5.176429 6.216444 3.546127 1.407705 16 17 18 19 16 O 0.000000 17 H 5.716184 0.000000 18 H 3.390117 5.102420 0.000000 19 O 2.618032 3.795225 4.356821 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5941430 0.5658639 0.5162974 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5847007033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130080248326E-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=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.10D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029788 -0.000044040 -0.000011104 2 6 0.000101110 -0.000037778 0.000028957 3 6 0.000113277 0.000001632 0.000068879 4 6 0.000084606 0.000001445 0.000114025 5 6 0.000007608 0.000002242 0.000033071 6 6 -0.000022473 -0.000032065 -0.000024828 7 1 0.000013498 0.000004119 0.000006976 8 1 0.000000213 -0.000005960 -0.000002622 9 1 0.000011542 -0.000005823 0.000003407 10 6 0.000138800 0.000023938 0.000065923 11 6 0.000173726 0.000041509 0.000199784 12 1 -0.000002769 0.000003067 0.000002549 13 1 -0.000010663 0.000000471 -0.000003858 14 1 0.000023697 0.000001784 0.000020234 15 16 -0.000479396 0.000091408 -0.000335955 16 8 0.000208346 -0.000122214 -0.000149386 17 1 0.000012877 0.000001008 0.000003785 18 1 0.000013694 0.000004369 0.000020246 19 8 -0.000417483 0.000070890 -0.000040083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479396 RMS 0.000116039 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030184048 at pt 143 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.50117 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.145988 0.196686 -0.621600 2 6 0 2.430134 1.164741 -0.018042 3 6 0 1.199505 0.874483 0.737760 4 6 0 0.799223 -0.552282 0.862146 5 6 0 1.622525 -1.544855 0.149612 6 6 0 2.724532 -1.196911 -0.542263 7 1 0 -0.434189 1.737833 1.822816 8 1 0 4.053167 0.413919 -1.182537 9 1 0 2.730556 2.211783 -0.069067 10 6 0 0.484480 1.878984 1.271376 11 6 0 -0.260545 -0.949802 1.586427 12 1 0 1.299260 -2.583245 0.221712 13 1 0 3.336527 -1.933770 -1.060499 14 1 0 -0.888770 -0.278118 2.153151 15 16 0 -2.287529 -0.109986 -0.883585 16 8 0 -3.182729 -0.984225 -0.237604 17 1 0 0.760518 2.919574 1.178908 18 1 0 -0.562740 -1.982253 1.684838 19 8 0 -2.005668 1.268958 -0.865336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346795 0.000000 3 C 2.469020 1.473069 0.000000 4 C 2.875719 2.526414 1.487063 0.000000 5 C 2.438990 2.832357 2.525481 1.473340 0.000000 6 C 1.458092 2.436981 2.873124 2.468751 1.346914 7 H 4.600866 3.452759 2.142821 2.772872 4.219683 8 H 1.088492 2.134014 3.470309 3.962629 3.394029 9 H 2.130374 1.090484 2.187112 3.498180 3.922739 10 C 3.673841 2.440965 1.343514 2.485475 3.778382 11 C 4.218327 3.779598 2.485960 1.343768 2.442227 12 H 3.442324 3.922213 3.497448 2.187466 1.089933 13 H 2.183525 3.392496 3.960666 3.470301 2.133876 14 H 4.919751 4.220313 2.773574 2.142704 3.453317 15 S 5.448466 4.962906 3.969552 3.573687 4.291254 16 O 6.449392 6.014191 4.859023 4.153549 4.853319 17 H 4.043069 2.701804 2.137690 3.486491 4.661934 18 H 4.880788 4.664833 3.487607 2.139295 2.706219 19 O 5.267706 4.517201 3.605365 3.764109 4.702280 6 7 8 9 10 6 C 0.000000 7 H 4.917708 0.000000 8 H 2.184032 5.560689 0.000000 9 H 3.441388 3.717454 2.494280 0.000000 10 C 4.215241 1.080724 4.572049 2.636741 0.000000 11 C 3.674652 2.703593 5.304244 4.656497 2.942167 12 H 2.130019 4.923424 4.305684 5.012530 4.655873 13 H 1.089067 6.001040 2.457663 4.305316 5.301783 14 H 4.600586 2.092802 6.002372 4.923148 2.704890 15 S 5.139909 3.764825 6.369323 5.588849 4.035330 16 O 5.918935 4.382853 7.430067 6.723825 4.891156 17 H 4.874959 1.799571 4.764059 2.437100 1.080544 18 H 4.047580 3.724863 5.938862 5.613548 4.022036 19 O 5.344125 3.148897 6.127086 4.894362 3.337440 11 12 13 14 15 11 C 0.000000 12 H 2.638858 0.000000 13 H 4.573110 2.493259 0.000000 14 H 1.080280 3.719079 5.560744 0.000000 15 S 3.303772 4.494858 5.915023 3.347619 0.000000 16 O 3.444915 4.780802 6.639239 3.387705 1.408179 17 H 4.022525 5.611371 5.933440 3.727537 4.766833 18 H 1.080260 2.443149 4.769016 1.797134 3.616224 19 O 3.738916 5.190731 6.231741 3.571018 1.407574 16 17 18 19 16 O 0.000000 17 H 5.726723 0.000000 18 H 3.399440 5.102439 0.000000 19 O 2.618464 3.815135 4.376734 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5860691 0.5632511 0.5144475 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3072799281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130610436001E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.72D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.95D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027451 -0.000042621 -0.000010240 2 6 0.000093546 -0.000036804 0.000025704 3 6 0.000104422 -0.000000176 0.000062415 4 6 0.000078838 -0.000001322 0.000110242 5 6 0.000008163 0.000000819 0.000033446 6 6 -0.000021204 -0.000031561 -0.000021474 7 1 0.000012121 0.000003778 0.000005795 8 1 0.000000135 -0.000005705 -0.000002397 9 1 0.000010644 -0.000005562 0.000003000 10 6 0.000124852 0.000021394 0.000054225 11 6 0.000169408 0.000037777 0.000190778 12 1 -0.000002469 0.000002786 0.000002690 13 1 -0.000010132 0.000000466 -0.000003305 14 1 0.000023181 0.000001278 0.000019039 15 16 -0.000453514 0.000092437 -0.000310005 16 8 0.000210781 -0.000107376 -0.000152605 17 1 0.000011413 0.000000811 0.000002630 18 1 0.000013618 0.000004046 0.000019534 19 8 -0.000401256 0.000065536 -0.000029475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453514 RMS 0.000110270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032598877 at pt 286 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 10.77043 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.147971 0.193796 -0.622448 2 6 0 2.435673 1.162855 -0.016307 3 6 0 1.205808 0.874606 0.741549 4 6 0 0.804778 -0.551728 0.868492 5 6 0 1.623139 -1.545252 0.151582 6 6 0 2.723495 -1.198939 -0.543715 7 1 0 -0.426153 1.740507 1.827075 8 1 0 4.054464 0.409528 -1.185077 9 1 0 2.738430 2.209236 -0.066765 10 6 0 0.492028 1.880319 1.274498 11 6 0 -0.250926 -0.948044 1.599253 12 1 0 1.297668 -2.582976 0.223440 13 1 0 3.331930 -1.936464 -1.065145 14 1 0 -0.875658 -0.275406 2.168699 15 16 0 -2.296424 -0.106657 -0.891952 16 8 0 -3.176497 -0.993207 -0.242217 17 1 0 0.768765 2.920567 1.180541 18 1 0 -0.553796 -1.980133 1.699370 19 8 0 -2.023821 1.273915 -0.866690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346793 0.000000 3 C 2.469006 1.473093 0.000000 4 C 2.875633 2.526358 1.487067 0.000000 5 C 2.438960 2.832356 2.525458 1.473351 0.000000 6 C 1.458111 2.437020 2.873128 2.468742 1.346906 7 H 4.600744 3.452795 2.142767 2.772800 4.219371 8 H 1.088494 2.134012 3.470306 3.962526 3.393989 9 H 2.130377 1.090469 2.187131 3.498091 3.922720 10 C 3.673799 2.441042 1.343493 2.485459 3.778212 11 C 4.218087 3.779384 2.485917 1.343722 2.442238 12 H 3.442327 3.922217 3.497392 2.187464 1.089939 13 H 2.183536 3.392509 3.960639 3.470295 2.133880 14 H 4.919375 4.219924 2.773407 2.142605 3.453296 15 S 5.459336 4.977063 3.987083 3.593703 4.303661 16 O 6.446119 6.016319 4.864269 4.156817 4.847302 17 H 4.043102 2.701958 2.137680 3.486475 4.661786 18 H 4.880562 4.664638 3.487572 2.139257 2.706255 19 O 5.289021 4.541208 3.629928 3.787452 4.720688 6 7 8 9 10 6 C 0.000000 7 H 4.917446 0.000000 8 H 2.184030 5.560620 0.000000 9 H 3.441418 3.717651 2.494296 0.000000 10 C 4.215112 1.080715 4.572055 2.636948 0.000000 11 C 3.674567 2.703871 5.303949 4.656209 2.942292 12 H 2.130040 4.922978 4.305685 5.012516 4.655618 13 H 1.089049 6.000688 2.457665 4.305326 5.301586 14 H 4.600436 2.093482 6.001920 4.922639 2.705052 15 S 5.149169 3.781936 6.378569 5.603040 4.051795 16 O 5.911272 4.395402 7.425863 6.728506 4.900576 17 H 4.874870 1.799549 4.764166 2.437488 1.080522 18 H 4.047510 3.725018 5.938566 5.613270 4.022108 19 O 5.362493 3.166484 6.147689 4.918713 3.358855 11 12 13 14 15 11 C 0.000000 12 H 2.638940 0.000000 13 H 4.573058 2.493322 0.000000 14 H 1.080278 3.719175 5.560636 0.000000 15 S 3.331380 4.504859 5.920859 3.378555 0.000000 16 O 3.457169 4.770991 6.627713 3.409049 1.408067 17 H 4.022591 5.611129 5.933269 3.727576 4.780658 18 H 1.080259 2.443299 4.768996 1.797209 3.641649 19 O 3.763128 5.205408 6.247399 3.596145 1.407455 16 17 18 19 16 O 0.000000 17 H 5.736458 0.000000 18 H 3.409156 5.102471 0.000000 19 O 2.618868 3.834208 4.397097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5781536 0.5607014 0.5126235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0354583944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131113195251E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025457 -0.000041404 -0.000009247 2 6 0.000086583 -0.000035812 0.000022692 3 6 0.000096064 -0.000001545 0.000056287 4 6 0.000073007 -0.000003435 0.000105860 5 6 0.000008405 -0.000000420 0.000033532 6 6 -0.000019927 -0.000031113 -0.000018177 7 1 0.000010891 0.000003481 0.000004730 8 1 0.000000092 -0.000005489 -0.000002160 9 1 0.000009823 -0.000005322 0.000002623 10 6 0.000112350 0.000019166 0.000043687 11 6 0.000163829 0.000034798 0.000180668 12 1 -0.000002214 0.000002540 0.000002795 13 1 -0.000009589 0.000000424 -0.000002764 14 1 0.000022511 0.000000878 0.000017746 15 16 -0.000426807 0.000092862 -0.000283040 16 8 0.000212440 -0.000093348 -0.000155701 17 1 0.000010120 0.000000597 0.000001627 18 1 0.000013392 0.000003821 0.000018680 19 8 -0.000386427 0.000059322 -0.000019836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426807 RMS 0.000104571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035199043 at pt 286 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.03969 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.149922 0.190835 -0.623259 2 6 0 2.441089 1.160904 -0.014682 3 6 0 1.211943 0.874659 0.745140 4 6 0 0.810318 -0.551264 0.874830 5 6 0 1.623788 -1.545739 0.153666 6 6 0 2.722490 -1.201044 -0.545031 7 1 0 -0.418547 1.743119 1.830737 8 1 0 4.055754 0.405064 -1.187527 9 1 0 2.746129 2.206630 -0.064644 10 6 0 0.499205 1.881592 1.277126 11 6 0 -0.241234 -0.946385 1.612117 12 1 0 1.296156 -2.582801 0.225355 13 1 0 3.327411 -1.939234 -1.069563 14 1 0 -0.862446 -0.272800 2.184288 15 16 0 -2.305147 -0.103161 -0.900143 16 8 0 -3.169870 -1.002177 -0.247163 17 1 0 0.776517 2.921515 1.181511 18 1 0 -0.544674 -1.978128 1.714058 19 8 0 -2.042251 1.279032 -0.867652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346790 0.000000 3 C 2.468986 1.473114 0.000000 4 C 2.875539 2.526295 1.487070 0.000000 5 C 2.438931 2.832356 2.525427 1.473361 0.000000 6 C 1.458130 2.437059 2.873123 2.468729 1.346899 7 H 4.600613 3.452834 2.142718 2.772735 4.219038 8 H 1.088497 2.134010 3.470300 3.962415 3.393949 9 H 2.130383 1.090453 2.187149 3.497993 3.922701 10 C 3.673748 2.441121 1.343473 2.485442 3.778022 11 C 4.217833 3.779154 2.485875 1.343680 2.442256 12 H 3.442332 3.922222 3.497327 2.187464 1.089945 13 H 2.183548 3.392521 3.960599 3.470286 2.133884 14 H 4.918980 4.219517 2.773247 2.142513 3.453282 15 S 5.469997 4.990857 4.004124 3.613509 4.316025 16 O 6.442398 6.017959 4.869031 4.159818 4.841000 17 H 4.043125 2.702115 2.137671 3.486458 4.661619 18 H 4.880316 4.664424 3.487535 2.139217 2.706291 19 O 5.310608 4.565288 3.654367 3.810956 4.739437 6 7 8 9 10 6 C 0.000000 7 H 4.917161 0.000000 8 H 2.184028 5.560546 0.000000 9 H 3.441449 3.717860 2.494318 0.000000 10 C 4.214961 1.080707 4.572055 2.637169 0.000000 11 C 3.674480 2.704193 5.303634 4.655896 2.942435 12 H 2.130065 4.922503 4.305689 5.012502 4.655337 13 H 1.089031 6.000305 2.457668 4.305339 5.301360 14 H 4.600281 2.094272 6.001444 4.922101 2.705262 15 S 5.158351 3.798119 6.387640 5.616812 4.067448 16 O 5.903235 4.407277 7.421203 6.732666 4.909348 17 H 4.874756 1.799524 4.764269 2.437895 1.080501 18 H 4.047432 3.725211 5.938244 5.612964 4.022193 19 O 5.381229 3.183252 6.168614 4.943060 3.379667 11 12 13 14 15 11 C 0.000000 12 H 2.639041 0.000000 13 H 4.573007 2.493389 0.000000 14 H 1.080277 3.719286 5.560526 0.000000 15 S 3.358901 4.514947 5.926684 3.409381 0.000000 16 O 3.469429 4.760991 6.615820 3.430473 1.407963 17 H 4.022671 5.610860 5.933066 3.727655 4.793599 18 H 1.080260 2.443465 4.768973 1.797286 3.667262 19 O 3.787532 5.220478 6.263488 3.621390 1.407348 16 17 18 19 16 O 0.000000 17 H 5.745471 0.000000 18 H 3.419140 5.102514 0.000000 19 O 2.619246 3.852567 4.417812 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5704222 0.5582178 0.5108242 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7694646722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131588996639E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.96D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023769 -0.000040357 -0.000008142 2 6 0.000080167 -0.000034798 0.000019885 3 6 0.000088166 -0.000002499 0.000050456 4 6 0.000067139 -0.000004915 0.000100867 5 6 0.000008353 -0.000001485 0.000033326 6 6 -0.000018627 -0.000030706 -0.000014932 7 1 0.000009797 0.000003228 0.000003764 8 1 0.000000080 -0.000005307 -0.000001911 9 1 0.000009070 -0.000005103 0.000002270 10 6 0.000101174 0.000017247 0.000034217 11 6 0.000156978 0.000032488 0.000169572 12 1 -0.000002003 0.000002328 0.000002866 13 1 -0.000009030 0.000000347 -0.000002236 14 1 0.000021681 0.000000584 0.000016377 15 16 -0.000399342 0.000092830 -0.000255273 16 8 0.000213372 -0.000079972 -0.000158628 17 1 0.000008989 0.000000377 0.000000766 18 1 0.000013013 0.000003678 0.000017695 19 8 -0.000372746 0.000052036 -0.000010939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399342 RMS 0.000098939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.038049056 at pt 286 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.30895 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151856 0.187786 -0.624020 2 6 0 2.446402 1.158885 -0.013168 3 6 0 1.217922 0.874653 0.748524 4 6 0 0.815818 -0.550869 0.881126 5 6 0 1.624455 -1.546311 0.155854 6 6 0 2.721519 -1.203240 -0.546196 7 1 0 -0.411334 1.745697 1.833816 8 1 0 4.057063 0.400501 -1.189866 9 1 0 2.753682 2.203958 -0.062705 10 6 0 0.506049 1.882823 1.279277 11 6 0 -0.231535 -0.944782 1.624936 12 1 0 1.294696 -2.582712 0.227449 13 1 0 3.322977 -1.942103 -1.073718 14 1 0 -0.849212 -0.270248 2.199805 15 16 0 -2.313656 -0.099508 -0.908111 16 8 0 -3.162835 -1.011164 -0.252471 17 1 0 0.783838 2.922430 1.181857 18 1 0 -0.535464 -1.976192 1.728803 19 8 0 -2.061025 1.284307 -0.868207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346788 0.000000 3 C 2.468960 1.473135 0.000000 4 C 2.875439 2.526228 1.487073 0.000000 5 C 2.438903 2.832358 2.525390 1.473369 0.000000 6 C 1.458149 2.437097 2.873107 2.468711 1.346893 7 H 4.600475 3.452876 2.142674 2.772677 4.218686 8 H 1.088499 2.134009 3.470289 3.962295 3.393910 9 H 2.130391 1.090437 2.187169 3.497887 3.922683 10 C 3.673688 2.441202 1.343454 2.485425 3.777813 11 C 4.217564 3.778908 2.485833 1.343640 2.442281 12 H 3.442340 3.922228 3.497254 2.187465 1.089951 13 H 2.183561 3.392533 3.960548 3.470273 2.133888 14 H 4.918570 4.219093 2.773095 2.142426 3.453274 15 S 5.480426 5.004261 4.020631 3.633003 4.328277 16 O 6.438234 6.019129 4.873328 4.162523 4.834383 17 H 4.043139 2.702275 2.137661 3.486441 4.661434 18 H 4.880052 4.664193 3.487496 2.139174 2.706329 19 O 5.332552 4.589522 3.678740 3.834614 4.758557 6 7 8 9 10 6 C 0.000000 7 H 4.916854 0.000000 8 H 2.184027 5.560466 0.000000 9 H 3.441482 3.718081 2.494344 0.000000 10 C 4.214789 1.080699 4.572051 2.637404 0.000000 11 C 3.674390 2.704558 5.303298 4.655558 2.942594 12 H 2.130092 4.921999 4.305695 5.012489 4.655031 13 H 1.089013 5.999892 2.457674 4.305353 5.301106 14 H 4.600121 2.095165 6.000943 4.921534 2.705516 15 S 5.167416 3.813368 6.396519 5.630150 4.082284 16 O 5.894810 4.418556 7.416093 6.736334 4.917532 17 H 4.874621 1.799498 4.764368 2.438324 1.080482 18 H 4.047347 3.725439 5.937896 5.612632 4.022291 19 O 5.400398 3.199264 6.189958 4.967494 3.399967 11 12 13 14 15 11 C 0.000000 12 H 2.639160 0.000000 13 H 4.572958 2.493460 0.000000 14 H 1.080276 3.719411 5.560415 0.000000 15 S 3.386155 4.525042 5.932472 3.439897 0.000000 16 O 3.481606 4.750755 6.603549 3.451878 1.407866 17 H 4.022764 5.610567 5.932835 3.727770 4.805679 18 H 1.080263 2.443648 4.768947 1.797366 3.692862 19 O 3.812037 5.235949 6.280082 3.646619 1.407252 16 17 18 19 16 O 0.000000 17 H 5.753841 0.000000 18 H 3.429258 5.102569 0.000000 19 O 2.619600 3.870330 4.438767 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5629021 0.5558037 0.5090489 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5095850158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000416 -0.000018 0.000342 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132038226890E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022358 -0.000039456 -0.000006937 2 6 0.000074248 -0.000033758 0.000017267 3 6 0.000080711 -0.000003071 0.000044875 4 6 0.000061282 -0.000005801 0.000095310 5 6 0.000008025 -0.000002383 0.000032847 6 6 -0.000017303 -0.000030318 -0.000011762 7 1 0.000008827 0.000003015 0.000002890 8 1 0.000000096 -0.000005157 -0.000001652 9 1 0.000008373 -0.000004905 0.000001938 10 6 0.000091214 0.000015630 0.000025732 11 6 0.000148927 0.000030759 0.000157689 12 1 -0.000001832 0.000002150 0.000002900 13 1 -0.000008455 0.000000239 -0.000001725 14 1 0.000020699 0.000000388 0.000014954 15 16 -0.000371347 0.000092511 -0.000227030 16 8 0.000213642 -0.000067110 -0.000161354 17 1 0.000008009 0.000000163 0.000000035 18 1 0.000012492 0.000003603 0.000016605 19 8 -0.000359965 0.000043501 -0.000002582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371347 RMS 0.000093407 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041218599 at pt 286 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.57821 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.153791 0.184633 -0.624718 2 6 0 2.451629 1.156792 -0.011767 3 6 0 1.223749 0.874603 0.751689 4 6 0 0.821248 -0.550522 0.887342 5 6 0 1.625121 -1.546962 0.158140 6 6 0 2.720583 -1.205539 -0.547196 7 1 0 -0.404483 1.748275 1.836327 8 1 0 4.058419 0.395806 -1.192072 9 1 0 2.761120 2.201213 -0.060955 10 6 0 0.512595 1.884032 1.280961 11 6 0 -0.221901 -0.943192 1.637622 12 1 0 1.293255 -2.582699 0.229714 13 1 0 3.318638 -1.945096 -1.077574 14 1 0 -0.836041 -0.267693 2.215136 15 16 0 -2.321911 -0.095711 -0.915813 16 8 0 -3.155382 -1.020194 -0.258174 17 1 0 0.790793 2.923328 1.181612 18 1 0 -0.526261 -1.974275 1.743506 19 8 0 -2.080203 1.289728 -0.868329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346787 0.000000 3 C 2.468930 1.473154 0.000000 4 C 2.875332 2.526155 1.487074 0.000000 5 C 2.438877 2.832361 2.525347 1.473377 0.000000 6 C 1.458169 2.437135 2.873083 2.468688 1.346888 7 H 4.600329 3.452923 2.142634 2.772626 4.218316 8 H 1.088501 2.134009 3.470274 3.962167 3.393871 9 H 2.130402 1.090421 2.187188 3.497772 3.922666 10 C 3.673620 2.441285 1.343434 2.485408 3.777586 11 C 4.217282 3.778647 2.485791 1.343603 2.442313 12 H 3.442350 3.922236 3.497174 2.187467 1.089958 13 H 2.183574 3.392544 3.960487 3.470257 2.133893 14 H 4.918143 4.218652 2.772950 2.142344 3.453271 15 S 5.490596 5.017245 4.036555 3.652078 4.340342 16 O 6.433633 6.019847 4.877178 4.164899 4.827423 17 H 4.043147 2.702439 2.137653 3.486424 4.661232 18 H 4.879770 4.663946 3.487455 2.139129 2.706367 19 O 5.354930 4.613986 3.703092 3.858409 4.778062 6 7 8 9 10 6 C 0.000000 7 H 4.916527 0.000000 8 H 2.184027 5.560383 0.000000 9 H 3.441515 3.718316 2.494374 0.000000 10 C 4.214596 1.080691 4.572043 2.637652 0.000000 11 C 3.674298 2.704961 5.302944 4.655196 2.942768 12 H 2.130123 4.921469 4.305705 5.012477 4.654700 13 H 1.088997 5.999452 2.457683 4.305370 5.300828 14 H 4.599958 2.096154 6.000419 4.920940 2.705812 15 S 5.176326 3.827674 6.405194 5.643035 4.096293 16 O 5.885988 4.429311 7.410543 6.739536 4.925192 17 H 4.874465 1.799468 4.764464 2.438772 1.080464 18 H 4.047254 3.725698 5.937524 5.612277 4.022400 19 O 5.420059 3.214571 6.211810 4.992100 3.419830 11 12 13 14 15 11 C 0.000000 12 H 2.639296 0.000000 13 H 4.572910 2.493534 0.000000 14 H 1.080274 3.719551 5.560303 0.000000 15 S 3.412960 4.535060 5.938197 3.469903 0.000000 16 O 3.493606 4.740235 6.590887 3.473163 1.407775 17 H 4.022868 5.610250 5.932576 3.727918 4.816919 18 H 1.080268 2.443846 4.768919 1.797449 3.718244 19 O 3.836536 5.251820 6.297249 3.671682 1.407167 16 17 18 19 16 O 0.000000 17 H 5.761653 0.000000 18 H 3.439371 5.102634 0.000000 19 O 2.619931 3.887611 4.459836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5556220 0.5534632 0.5072973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2561901671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132461333118E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.71D-09 Max=9.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021199 -0.000038673 -0.000005650 2 6 0.000068787 -0.000032688 0.000014832 3 6 0.000073689 -0.000003297 0.000039547 4 6 0.000055503 -0.000006145 0.000089248 5 6 0.000007441 -0.000003123 0.000032110 6 6 -0.000015968 -0.000029929 -0.000008691 7 1 0.000007972 0.000002842 0.000002098 8 1 0.000000132 -0.000005034 -0.000001385 9 1 0.000007734 -0.000004727 0.000001628 10 6 0.000082356 0.000014303 0.000018135 11 6 0.000139827 0.000029526 0.000145275 12 1 -0.000001699 0.000002004 0.000002904 13 1 -0.000007866 0.000000102 -0.000001239 14 1 0.000019584 0.000000279 0.000013514 15 16 -0.000343134 0.000092172 -0.000198748 16 8 0.000213286 -0.000054687 -0.000163824 17 1 0.000007161 -0.000000038 -0.000000584 18 1 0.000011843 0.000003580 0.000015436 19 8 -0.000347847 0.000033533 0.000005395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000347847 RMS 0.000088033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044779457 at pt 286 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26926 NET REACTION COORDINATE UP TO THIS POINT = 11.84747 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.155744 0.181359 -0.625339 2 6 0 2.456787 1.154621 -0.010481 3 6 0 1.229432 0.874522 0.754622 4 6 0 0.826577 -0.550198 0.893439 5 6 0 1.625764 -1.547686 0.160514 6 6 0 2.719686 -1.207953 -0.548013 7 1 0 -0.397962 1.750887 1.838274 8 1 0 4.059848 0.390949 -1.194117 9 1 0 2.768470 2.198386 -0.059398 10 6 0 0.518875 1.885240 1.282184 11 6 0 -0.212404 -0.941572 1.650090 12 1 0 1.291800 -2.582752 0.232140 13 1 0 3.314401 -1.948237 -1.081091 14 1 0 -0.823020 -0.265077 2.230168 15 16 0 -2.329871 -0.091781 -0.923206 16 8 0 -3.147498 -1.029292 -0.264301 17 1 0 0.797442 2.924223 1.180804 18 1 0 -0.517165 -1.972327 1.758065 19 8 0 -2.099836 1.295282 -0.867974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473172 0.000000 4 C 2.875219 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437174 2.873050 2.468661 1.346883 7 H 4.600178 3.452973 2.142599 2.772581 4.217929 8 H 1.088504 2.134009 3.470257 3.962032 3.393832 9 H 2.130415 1.090405 2.187208 3.497651 3.922651 10 C 3.673545 2.441371 1.343416 2.485390 3.777344 11 C 4.216986 3.778373 2.485750 1.343568 2.442350 12 H 3.442363 3.922246 3.497087 2.187469 1.089965 13 H 2.183589 3.392556 3.960417 3.470238 2.133898 14 H 4.917701 4.218197 2.772811 2.142267 3.453273 15 S 5.500483 5.029780 4.051850 3.670628 4.352144 16 O 6.428599 6.020126 4.880597 4.166913 4.820087 17 H 4.043148 2.702605 2.137644 3.486407 4.661017 18 H 4.879471 4.663684 3.487413 2.139082 2.706406 19 O 5.377808 4.638738 3.727450 3.882301 4.797953 6 7 8 9 10 6 C 0.000000 7 H 4.916181 0.000000 8 H 2.184027 5.560297 0.000000 9 H 3.441550 3.718562 2.494408 0.000000 10 C 4.214384 1.080683 4.572031 2.637913 0.000000 11 C 3.674203 2.705398 5.302572 4.654814 2.942955 12 H 2.130157 4.920913 4.305717 5.012467 4.654348 13 H 1.088980 5.998987 2.457694 4.305389 5.300526 14 H 4.599790 2.097229 5.999875 4.920321 2.706144 15 S 5.185040 3.841025 6.413653 5.655450 4.109466 16 O 5.876756 4.439613 7.404559 6.742297 4.932383 17 H 4.874291 1.799438 4.764559 2.439240 1.080446 18 H 4.047155 3.725985 5.937130 5.611899 4.022519 19 O 5.440253 3.229200 6.234252 5.016951 3.439313 11 12 13 14 15 11 C 0.000000 12 H 2.639448 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080271 3.719703 5.560190 0.000000 15 S 3.439137 4.544916 5.943834 3.499200 0.000000 16 O 3.505333 4.729382 6.577822 3.494224 1.407692 17 H 4.022982 5.609913 5.932294 3.728096 4.827342 18 H 1.080275 2.444058 4.768887 1.797534 3.743203 19 O 3.860901 5.268072 6.315045 3.696412 1.407093 16 17 18 19 16 O 0.000000 17 H 5.768983 0.000000 18 H 3.449338 5.102708 0.000000 19 O 2.620240 3.904505 4.480870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486126 0.5512013 0.5055698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0097624769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\exo\xlt15exots_irc3.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132858929077E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.14D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.58D-09 Max=9.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020249 -0.000037993 -0.000004316 2 6 0.000063765 -0.000031597 0.000012589 3 6 0.000067098 -0.000003225 0.000034465 4 6 0.000049867 -0.000006018 0.000082818 5 6 0.000006624 -0.000003707 0.000031148 6 6 -0.000014641 -0.000029516 -0.000005770 7 1 0.000007221 0.000002704 0.000001381 8 1 0.000000189 -0.000004936 -0.000001111 9 1 0.000007149 -0.000004566 0.000001345 10 6 0.000074491 0.000013256 0.000011331 11 6 0.000129902 0.000028714 0.000132617 12 1 -0.000001597 0.000001892 0.000002875 13 1 -0.000007267 -0.000000058 -0.000000784 14 1 0.000018355 0.000000244 0.000012078 15 16 -0.000315176 0.000091992 -0.000170835 16 8 0.000212426 -0.000042565 -0.000166056 17 1 0.000006436 -0.000000216 -0.000001105 18 1 0.000011083 0.000003602 0.000014215 19 8 -0.000336174 0.000021992 0.000013114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336174 RMS 0.000082899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048851658 at pt 381 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26925 NET REACTION COORDINATE UP TO THIS POINT = 12.11672 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001430 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11672 2 -0.00952 -11.84747 3 -0.00948 -11.57821 4 -0.00943 -11.30895 5 -0.00938 -11.03969 6 -0.00933 -10.77043 7 -0.00928 -10.50117 8 -0.00922 -10.23191 9 -0.00917 -9.96265 10 -0.00910 -9.69339 11 -0.00904 -9.42413 12 -0.00897 -9.15488 13 -0.00890 -8.88562 14 -0.00882 -8.61636 15 -0.00874 -8.34709 16 -0.00865 -8.07782 17 -0.00856 -7.80855 18 -0.00846 -7.53927 19 -0.00835 -7.26999 20 -0.00823 -7.00071 21 -0.00811 -6.73143 22 -0.00798 -6.46215 23 -0.00784 -6.19287 24 -0.00768 -5.92359 25 -0.00752 -5.65431 26 -0.00735 -5.38503 27 -0.00716 -5.11575 28 -0.00695 -4.84648 29 -0.00673 -4.57720 30 -0.00649 -4.30793 31 -0.00623 -4.03866 32 -0.00595 -3.76939 33 -0.00564 -3.50012 34 -0.00531 -3.23085 35 -0.00494 -2.96159 36 -0.00455 -2.69233 37 -0.00412 -2.42308 38 -0.00365 -2.15382 39 -0.00315 -1.88457 40 -0.00262 -1.61533 41 -0.00207 -1.34608 42 -0.00152 -1.07684 43 -0.00098 -0.80761 44 -0.00050 -0.53839 45 -0.00015 -0.26920 46 0.00000 0.00000 47 -0.00020 0.26920 48 -0.00092 0.53834 49 -0.00237 0.80754 50 -0.00479 1.07676 51 -0.00829 1.34601 52 -0.01286 1.61526 53 -0.01834 1.88452 54 -0.02446 2.15378 55 -0.03090 2.42304 56 -0.03734 2.69229 57 -0.04346 2.96150 58 -0.04898 3.23064 59 -0.05366 3.49957 60 -0.05741 3.76805 61 -0.06030 4.03612 62 -0.06253 4.30430 63 -0.06426 4.57253 64 -0.06562 4.84079 65 -0.06674 5.10936 66 -0.06766 5.37818 67 -0.06845 5.64711 68 -0.06911 5.91603 69 -0.06966 6.18489 70 -0.07014 6.45372 71 -0.07055 6.72256 72 -0.07092 6.99148 73 -0.07125 7.26050 74 -0.07155 7.52960 75 -0.07183 7.79874 76 -0.07209 8.06792 77 -0.07233 8.33712 78 -0.07256 8.60632 79 -0.07278 8.87554 80 -0.07298 9.14477 81 -0.07317 9.41401 82 -0.07336 9.68325 83 -0.07353 9.95251 84 -0.07369 10.22177 85 -0.07385 10.49104 86 -0.07399 10.76031 87 -0.07413 11.02958 88 -0.07426 11.29886 89 -0.07438 11.56814 90 -0.07450 11.83742 91 -0.07460 12.10670 92 -0.07470 12.37598 93 -0.07478 12.64526 94 -0.07486 12.91454 95 -0.07494 13.18382 96 -0.07500 13.45310 97 -0.07505 13.72238 98 -0.07510 13.99166 99 -0.07514 14.26095 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.155744 0.181359 -0.625339 2 6 0 2.456787 1.154621 -0.010481 3 6 0 1.229432 0.874522 0.754622 4 6 0 0.826577 -0.550198 0.893439 5 6 0 1.625764 -1.547686 0.160514 6 6 0 2.719686 -1.207953 -0.548013 7 1 0 -0.397962 1.750887 1.838274 8 1 0 4.059848 0.390949 -1.194117 9 1 0 2.768470 2.198386 -0.059398 10 6 0 0.518875 1.885240 1.282184 11 6 0 -0.212404 -0.941572 1.650090 12 1 0 1.291800 -2.582752 0.232140 13 1 0 3.314401 -1.948237 -1.081091 14 1 0 -0.823020 -0.265077 2.230168 15 16 0 -2.329871 -0.091781 -0.923206 16 8 0 -3.147498 -1.029292 -0.264301 17 1 0 0.797442 2.924223 1.180804 18 1 0 -0.517165 -1.972327 1.758065 19 8 0 -2.099836 1.295282 -0.867974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.468895 1.473172 0.000000 4 C 2.875219 2.526077 1.487074 0.000000 5 C 2.438852 2.832367 2.525298 1.473384 0.000000 6 C 1.458189 2.437174 2.873050 2.468661 1.346883 7 H 4.600178 3.452973 2.142599 2.772581 4.217929 8 H 1.088504 2.134009 3.470257 3.962032 3.393832 9 H 2.130415 1.090405 2.187208 3.497651 3.922651 10 C 3.673545 2.441371 1.343416 2.485390 3.777344 11 C 4.216986 3.778373 2.485750 1.343568 2.442350 12 H 3.442363 3.922246 3.497087 2.187469 1.089965 13 H 2.183589 3.392556 3.960417 3.470238 2.133898 14 H 4.917701 4.218197 2.772811 2.142267 3.453273 15 S 5.500483 5.029780 4.051850 3.670628 4.352144 16 O 6.428599 6.020126 4.880597 4.166913 4.820087 17 H 4.043148 2.702605 2.137644 3.486407 4.661017 18 H 4.879471 4.663684 3.487413 2.139082 2.706406 19 O 5.377808 4.638738 3.727450 3.882301 4.797953 6 7 8 9 10 6 C 0.000000 7 H 4.916181 0.000000 8 H 2.184027 5.560297 0.000000 9 H 3.441550 3.718562 2.494408 0.000000 10 C 4.214384 1.080683 4.572031 2.637913 0.000000 11 C 3.674203 2.705398 5.302572 4.654814 2.942955 12 H 2.130157 4.920913 4.305717 5.012467 4.654348 13 H 1.088980 5.998987 2.457694 4.305389 5.300526 14 H 4.599790 2.097229 5.999875 4.920321 2.706144 15 S 5.185040 3.841025 6.413653 5.655450 4.109466 16 O 5.876756 4.439613 7.404559 6.742297 4.932383 17 H 4.874291 1.799438 4.764559 2.439240 1.080446 18 H 4.047155 3.725985 5.937130 5.611899 4.022519 19 O 5.440253 3.229200 6.234252 5.016951 3.439313 11 12 13 14 15 11 C 0.000000 12 H 2.639448 0.000000 13 H 4.572863 2.493612 0.000000 14 H 1.080271 3.719703 5.560190 0.000000 15 S 3.439137 4.544916 5.943834 3.499200 0.000000 16 O 3.505333 4.729382 6.577822 3.494224 1.407692 17 H 4.022982 5.609913 5.932294 3.728096 4.827342 18 H 1.080275 2.444058 4.768887 1.797534 3.743203 19 O 3.860901 5.268072 6.315045 3.696412 1.407093 16 17 18 19 16 O 0.000000 17 H 5.768983 0.000000 18 H 3.449338 5.102708 0.000000 19 O 2.620240 3.904505 4.480870 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5486126 0.5512013 0.5055698 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83559 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50564 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31869 Alpha virt. eigenvalues -- -0.02806 -0.01692 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14048 0.14331 0.15450 Alpha virt. eigenvalues -- 0.16785 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21517 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24063 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155890 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149575 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.968039 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.930893 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.188130 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.123519 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.840996 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851858 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849363 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330065 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.389931 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847519 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.854834 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838013 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854291 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.576601 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.842797 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837126 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 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.570559 Mulliken charges: 1 1 C -0.155890 2 C -0.149575 3 C 0.031961 4 C 0.069107 5 C -0.188130 6 C -0.123519 7 H 0.159004 8 H 0.148142 9 H 0.150637 10 C -0.330065 11 C -0.389931 12 H 0.152481 13 H 0.145166 14 H 0.161987 15 S 1.145709 16 O -0.576601 17 H 0.157203 18 H 0.162874 19 O -0.570559 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007749 2 C 0.001062 3 C 0.031961 4 C 0.069107 5 C -0.035649 6 C 0.021647 10 C -0.013858 11 C -0.065071 15 S 1.145709 16 O -0.576601 19 O -0.570559 APT charges: 1 1 C -0.155890 2 C -0.149575 3 C 0.031961 4 C 0.069107 5 C -0.188130 6 C -0.123519 7 H 0.159004 8 H 0.148142 9 H 0.150637 10 C -0.330065 11 C -0.389931 12 H 0.152481 13 H 0.145166 14 H 0.161987 15 S 1.145709 16 O -0.576601 17 H 0.157203 18 H 0.162874 19 O -0.570559 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007749 2 C 0.001062 3 C 0.031961 4 C 0.069107 5 C -0.035649 6 C 0.021647 10 C -0.013858 11 C -0.065071 15 S 1.145709 16 O -0.576601 19 O -0.570559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1787 Y= 0.1588 Z= -1.4936 Tot= 1.9093 N-N= 3.220097624769D+02 E-N=-5.727555061203D+02 KE=-3.406295863297D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.250 13.839 114.529 -39.660 -1.428 43.583 This type of calculation cannot be archived. There was a great rattling of the words for the fewness of ideas. -- Charles Baxter in Gryphon Job cpu time: 0 days 0 hours 5 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:43:01 2018.