Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7648. 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 08-Feb-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,phase=(15,16)) pm6 geom=connectivity inte gral=grid=ultrafine, ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1,101=15,102=16/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,101=15,102=16/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=100,44=3,71=1,101=15,102=16/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.21706 -1.28272 1.58566 C 0.27024 0.09749 1.45666 C -0.77591 0.80062 0.68217 C -1.41978 -0.00383 -0.38992 C -0.904 -1.39159 -0.53589 C -0.39465 -2.05571 0.57748 H -0.64633 2.6529 1.73512 H 0.74724 -1.78366 2.39621 H 0.82107 0.69922 2.18026 C -1.11627 2.06846 0.9579 C -2.40543 0.44631 -1.17822 H -1.19629 -1.94111 -1.43279 H -0.33099 -3.13803 0.60071 H -2.86143 -0.1447 -1.95958 S 1.6199 0.12272 -0.43763 O 0.79456 -0.81535 -1.21495 O 1.88357 1.51088 -0.6322 H -1.8792 2.61363 0.42286 H -2.82504 1.43997 -1.09862 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217060 -1.282723 1.585659 2 6 0 0.270243 0.097494 1.456662 3 6 0 -0.775907 0.800623 0.682172 4 6 0 -1.419778 -0.003831 -0.389918 5 6 0 -0.904003 -1.391593 -0.535891 6 6 0 -0.394652 -2.055713 0.577479 7 1 0 -0.646332 2.652898 1.735120 8 1 0 0.747242 -1.783657 2.396210 9 1 0 0.821065 0.699217 2.180257 10 6 0 -1.116274 2.068462 0.957904 11 6 0 -2.405433 0.446305 -1.178218 12 1 0 -1.196294 -1.941113 -1.432793 13 1 0 -0.330986 -3.138032 0.600705 14 1 0 -2.861431 -0.144700 -1.959579 15 16 0 1.619903 0.122716 -0.437629 16 8 0 0.794559 -0.815353 -1.214954 17 8 0 1.883565 1.510878 -0.632195 18 1 0 -1.879201 2.613626 0.422855 19 1 0 -2.825040 1.439969 -1.098616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387252 0.000000 3 C 2.478427 1.479410 0.000000 4 C 2.866654 2.505254 1.486974 0.000000 5 C 2.402001 2.750727 2.511155 1.487688 0.000000 6 C 1.410011 2.418956 2.883569 2.489369 1.392870 7 H 4.031984 2.729054 2.134575 3.488870 4.645621 8 H 1.090422 2.156156 3.454911 3.953007 3.387852 9 H 2.155564 1.090443 2.191999 3.481588 3.837291 10 C 3.660915 2.460875 1.341377 2.490610 3.774714 11 C 4.184020 3.771406 2.498389 1.339983 2.458606 12 H 3.397367 3.828263 3.488111 2.211469 1.091714 13 H 2.170866 3.400407 3.964542 3.462661 2.161076 14 H 4.831244 4.640770 3.495983 2.135894 2.722711 15 S 2.834946 2.326060 2.730095 3.042688 2.944977 16 O 2.897477 2.871538 2.945646 2.498508 1.917887 17 O 3.937045 2.993958 3.050379 3.642131 4.025438 18 H 4.574709 3.466956 2.138103 2.778984 4.232255 19 H 4.885975 4.232312 2.789071 2.135784 3.467677 6 7 8 9 10 6 C 0.000000 7 H 4.855357 0.000000 8 H 2.164652 4.697032 0.000000 9 H 3.411232 2.483600 2.493341 0.000000 10 C 4.204079 1.080035 4.514448 2.668756 0.000000 11 C 3.658662 4.055987 5.261998 4.664076 2.975961 12 H 2.167246 5.607412 4.296905 4.908687 4.668889 13 H 1.084439 5.909417 2.494142 4.306586 5.277485 14 H 4.021646 5.136538 5.889108 5.604571 4.056521 15 S 3.135989 4.032181 3.525115 2.797110 3.635946 16 O 2.483049 4.775758 3.739032 3.717806 4.085215 17 O 4.401608 3.648119 4.616972 3.114095 3.440690 18 H 4.902094 1.800985 5.488937 3.747647 1.079601 19 H 4.575574 3.774656 5.946997 4.959214 2.746663 11 12 13 14 15 11 C 0.000000 12 H 2.688232 0.000000 13 H 4.507257 2.513262 0.000000 14 H 1.080623 2.505451 4.681692 0.000000 15 S 4.105668 3.630524 3.939109 4.740274 0.000000 16 O 3.439924 2.297452 3.155679 3.790845 1.471530 17 O 4.452748 4.694969 5.294964 5.197872 1.426312 18 H 2.745475 4.965424 5.959041 3.774802 4.380502 19 H 1.081561 3.767785 5.483255 1.803817 4.682903 16 17 18 19 16 O 0.000000 17 O 2.633798 0.000000 18 H 4.646430 4.060492 0.000000 19 H 4.266323 4.732181 2.141718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2954909 1.1016536 0.9364506 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5552918668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540098635E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10719 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77212 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005667 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.345791 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930436 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.021838 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.877254 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.339786 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863392 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.832235 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.358003 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319880 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856825 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833275 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843403 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.830051 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.610836 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.612420 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841049 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838873 Mulliken charges: 1 1 C -0.005667 2 C -0.345791 3 C 0.069564 4 C -0.021838 5 C 0.122746 6 C -0.339786 7 H 0.161016 8 H 0.136608 9 H 0.167765 10 C -0.358003 11 C -0.319880 12 H 0.143175 13 H 0.166725 14 H 0.156597 15 S 1.169949 16 O -0.610836 17 O -0.612420 18 H 0.158951 19 H 0.161127 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130940 2 C -0.178026 3 C 0.069564 4 C -0.021838 5 C 0.265921 6 C -0.173061 10 C -0.038037 11 C -0.002156 15 S 1.169949 16 O -0.610836 17 O -0.612420 APT charges: 1 1 C -0.005667 2 C -0.345791 3 C 0.069564 4 C -0.021838 5 C 0.122746 6 C -0.339786 7 H 0.161016 8 H 0.136608 9 H 0.167765 10 C -0.358003 11 C -0.319880 12 H 0.143175 13 H 0.166725 14 H 0.156597 15 S 1.169949 16 O -0.610836 17 O -0.612420 18 H 0.158951 19 H 0.161127 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130940 2 C -0.178026 3 C 0.069564 4 C -0.021838 5 C 0.265921 6 C -0.173061 10 C -0.038037 11 C -0.002156 15 S 1.169949 16 O -0.610836 17 O -0.612420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6159 Y= -1.0777 Z= 1.4844 Tot= 1.9350 N-N= 3.495552918668D+02 E-N=-6.274444616863D+02 KE=-3.453927845764D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.756 17.920 123.297 17.783 5.508 75.215 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000033 0.000002557 0.000000702 2 6 -0.000000518 -0.000001997 0.000000629 3 6 0.000000137 -0.000000893 -0.000000398 4 6 0.000001204 0.000000167 0.000000761 5 6 -0.000000878 -0.000001389 0.000001757 6 6 -0.000001591 0.000000819 -0.000002214 7 1 0.000000117 0.000000155 0.000000158 8 1 0.000000242 -0.000000039 0.000000138 9 1 0.000000014 0.000000117 0.000000007 10 6 -0.000000099 -0.000000007 0.000000084 11 6 -0.000000192 -0.000000160 -0.000000306 12 1 0.000000779 0.000000317 -0.000000087 13 1 0.000000240 -0.000000404 -0.000000189 14 1 0.000000031 0.000000097 0.000000067 15 16 -0.000000521 -0.000000629 -0.000001133 16 8 0.000000753 0.000000946 0.000000506 17 8 0.000000457 0.000000254 -0.000000404 18 1 -0.000000171 0.000000151 -0.000000112 19 1 -0.000000038 -0.000000061 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002557 RMS 0.000000773 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 16 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 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 0.168068 -1.283948 1.599748 2 6 0 0.235174 0.102609 1.458078 3 6 0 -0.823273 0.803965 0.698621 4 6 0 -1.466592 0.000500 -0.374413 5 6 0 -0.928027 -1.379297 -0.532189 6 6 0 -0.438771 -2.052261 0.597643 7 1 0 -0.693491 2.655669 1.751632 8 1 0 0.687791 -1.777981 2.421390 9 1 0 0.778834 0.700751 2.189979 10 6 0 -1.164807 2.071032 0.975498 11 6 0 -2.454267 0.447645 -1.161130 12 1 0 -1.228017 -1.934518 -1.423776 13 1 0 -0.393709 -3.135222 0.621222 14 1 0 -2.907612 -0.142572 -1.944650 15 16 0 1.568326 0.124168 -0.414299 16 8 0 0.727437 -0.819891 -1.190986 17 8 0 1.833329 1.512813 -0.615904 18 1 0 -1.929776 2.615373 0.442866 19 1 0 -2.878920 1.439129 -1.077218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395390 0.000000 3 C 2.480759 1.479521 0.000000 4 C 2.866921 2.502889 1.486882 0.000000 5 C 2.399098 2.740483 2.508486 1.489559 0.000000 6 C 1.400990 2.416198 2.883758 2.493018 1.403130 7 H 4.035584 2.732528 2.134124 3.488219 4.642392 8 H 1.090539 2.160891 3.452201 3.952326 3.390199 9 H 2.158805 1.090422 2.191243 3.479712 3.827555 10 C 3.663624 2.463234 1.341181 2.490067 3.772792 11 C 4.183002 3.769932 2.499156 1.339538 2.462253 12 H 3.393228 3.820457 3.488220 2.214131 1.092333 13 H 2.168023 3.402847 3.963295 3.460509 2.167747 14 H 4.829628 4.638509 3.496753 2.136036 2.728239 15 S 2.828410 2.298599 2.724052 3.037699 2.916520 16 O 2.883824 2.847958 2.934658 2.480644 1.867488 17 O 3.937522 2.973916 3.047618 3.637978 3.999550 18 H 4.576465 3.468666 2.137980 2.778496 4.232212 19 H 4.885226 4.232209 2.789754 2.135008 3.470816 6 7 8 9 10 6 C 0.000000 7 H 4.853985 0.000000 8 H 2.161116 4.691883 0.000000 9 H 3.405461 2.486281 2.491175 0.000000 10 C 4.203742 1.079965 4.509726 2.670276 0.000000 11 C 3.661289 4.057079 5.259314 4.663361 2.977125 12 H 2.173226 5.607027 4.298852 4.902175 4.669576 13 H 1.084155 5.907801 2.500470 4.307034 5.274958 14 H 4.025586 5.137605 5.887596 5.603234 4.057668 15 S 3.128787 4.026856 3.526280 2.781728 3.632056 16 O 2.465354 4.770487 3.737482 3.707548 4.078194 17 O 4.398282 3.646390 4.622417 3.105540 3.439910 18 H 4.902433 1.800804 5.483409 3.748966 1.079435 19 H 4.577040 3.776038 5.942347 4.959732 2.747931 11 12 13 14 15 11 C 0.000000 12 H 2.692094 0.000000 13 H 4.501068 2.513917 0.000000 14 H 1.080639 2.510661 4.675400 0.000000 15 S 4.104101 3.616182 3.942779 4.737842 0.000000 16 O 3.425022 2.262827 3.146716 3.773638 1.483773 17 O 4.451441 4.680661 5.300416 5.194457 1.428008 18 H 2.747169 4.967728 5.954885 3.776593 4.379218 19 H 1.081856 3.771880 5.475917 1.804173 4.684718 16 17 18 19 16 O 0.000000 17 O 2.644848 0.000000 18 H 4.640181 4.061722 0.000000 19 H 4.256985 4.735349 2.143613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2978541 1.1073731 0.9394715 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8882276891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.090632 0.004556 0.031539 Rot= 1.000000 0.000007 0.000038 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) = 0.907961904988E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.11D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257776 -0.001358217 -0.000537072 2 6 0.002866959 0.001037241 -0.003504069 3 6 0.000020857 0.000189910 0.000053648 4 6 0.000020738 0.000349389 -0.000211630 5 6 0.005355657 0.002571577 -0.003261120 6 6 0.001043541 0.000016521 0.001264201 7 1 0.000011350 0.000006550 0.000000127 8 1 -0.000278948 0.000108111 0.000123418 9 1 0.000059376 -0.000025503 -0.000092543 10 6 -0.000116537 0.000010301 0.000181746 11 6 -0.000150811 -0.000216161 0.000116834 12 1 0.000171538 0.000032492 -0.000100279 13 1 -0.000316898 0.000080698 0.000071737 14 1 0.000028316 -0.000001835 -0.000019718 15 16 -0.001629265 -0.000042410 0.004305790 16 8 -0.006062989 -0.002660190 0.001574112 17 8 -0.000640434 -0.000026702 -0.000080492 18 1 -0.000038609 -0.000006916 0.000047772 19 1 -0.000086066 -0.000064856 0.000067538 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062989 RMS 0.001572503 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 = 0.000006222 at pt 44 Maximum DWI gradient std dev = 0.035634824 at pt 38 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # 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 0.166990 -1.288531 1.597384 2 6 0 0.247638 0.105829 1.442804 3 6 0 -0.823410 0.804672 0.698887 4 6 0 -1.466369 0.002159 -0.375035 5 6 0 -0.904246 -1.368823 -0.545421 6 6 0 -0.434688 -2.051587 0.602087 7 1 0 -0.692825 2.656078 1.751361 8 1 0 0.675267 -1.774258 2.430870 9 1 0 0.782241 0.699649 2.184875 10 6 0 -1.165401 2.071261 0.976212 11 6 0 -2.455117 0.446852 -1.160815 12 1 0 -1.216648 -1.931662 -1.429044 13 1 0 -0.410035 -3.134794 0.625321 14 1 0 -2.906236 -0.142621 -1.946196 15 16 0 1.565468 0.123728 -0.407459 16 8 0 0.707930 -0.828105 -1.185514 17 8 0 1.831299 1.512991 -0.616195 18 1 0 -1.931676 2.615128 0.445296 19 1 0 -2.883663 1.436661 -1.073604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405218 0.000000 3 C 2.483885 1.479505 0.000000 4 C 2.867783 2.500621 1.486853 0.000000 5 C 2.396999 2.730288 2.505777 1.491512 0.000000 6 C 1.391002 2.413880 2.884214 2.497400 1.415425 7 H 4.040164 2.735589 2.133649 3.487580 4.638937 8 H 1.090402 2.166533 3.449156 3.951628 3.393751 9 H 2.162531 1.090455 2.190275 3.477913 3.818027 10 C 3.667332 2.465221 1.340939 2.489504 3.770643 11 C 4.182662 3.768290 2.499799 1.338964 2.465884 12 H 3.389297 3.813530 3.488588 2.216520 1.093239 13 H 2.164844 3.406236 3.961777 3.457893 2.175668 14 H 4.828538 4.636158 3.497427 2.136054 2.733808 15 S 2.823050 2.271666 2.719269 3.034446 2.888984 16 O 2.872130 2.827040 2.926078 2.464506 1.816922 17 O 3.939338 2.954245 3.046085 3.635297 3.974049 18 H 4.579329 3.470016 2.137829 2.777960 4.231903 19 H 4.885420 4.231840 2.790301 2.134131 3.473876 6 7 8 9 10 6 C 0.000000 7 H 4.852790 0.000000 8 H 2.157164 4.686287 0.000000 9 H 3.399328 2.488246 2.488407 0.000000 10 C 4.203783 1.079905 4.504676 2.671235 0.000000 11 C 3.664991 4.057970 5.256694 4.662407 2.978080 12 H 2.179756 5.606846 4.301517 4.896914 4.670254 13 H 1.083736 5.906109 2.507777 4.307746 5.272258 14 H 4.030688 5.138466 5.886264 5.601788 4.058602 15 S 3.122788 4.021590 3.528586 2.768632 3.628371 16 O 2.449082 4.767272 3.738249 3.701226 4.072930 17 O 4.396035 3.644609 4.628933 3.099684 3.439134 18 H 4.903447 1.800621 5.477716 3.749739 1.079277 19 H 4.579661 3.777192 5.937788 4.959811 2.748979 11 12 13 14 15 11 C 0.000000 12 H 2.695010 0.000000 13 H 4.494533 2.513675 0.000000 14 H 1.080652 2.514522 4.668706 0.000000 15 S 4.103298 3.606721 3.948064 4.736538 0.000000 16 O 3.410424 2.231848 3.138436 3.756424 1.498909 17 O 4.450463 4.670796 5.307244 5.191743 1.429786 18 H 2.748637 4.969679 5.950580 3.778119 4.377702 19 H 1.082119 3.775033 5.468398 1.804455 4.686396 16 17 18 19 16 O 0.000000 17 O 2.658348 0.000000 18 H 4.634967 4.062198 0.000000 19 H 4.247497 4.737712 2.145256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2995880 1.1124525 0.9419999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1662983260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000199 0.000030 0.000090 Rot= 1.000000 0.000020 0.000043 0.000032 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) = 0.755022142869E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 -0.000409284 -0.002483633 -0.000960426 2 6 0.006395056 0.001868181 -0.007834980 3 6 -0.000118695 0.000389227 0.000136480 4 6 0.000030035 0.000798477 -0.000347286 5 6 0.012112646 0.005475294 -0.006907986 6 6 0.002049737 0.000092646 0.002278163 7 1 0.000031334 0.000022465 -0.000008812 8 1 -0.000598769 0.000213182 0.000353109 9 1 0.000146954 -0.000057406 -0.000226904 10 6 -0.000276377 0.000077502 0.000378654 11 6 -0.000398403 -0.000410043 0.000201753 12 1 0.000438193 0.000117811 -0.000188112 13 1 -0.000725347 0.000101665 0.000169541 14 1 0.000064880 0.000000503 -0.000057789 15 16 -0.003606468 -0.000311996 0.009620634 16 8 -0.013453799 -0.005882995 0.003343160 17 8 -0.001396757 0.000118887 -0.000194914 18 1 -0.000087826 -0.000009565 0.000098326 19 1 -0.000197111 -0.000120202 0.000147390 ------------------------------------------------------------------- Cartesian Forces: Max 0.013453799 RMS 0.003464993 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 = 0.000004242 at pt 70 Maximum DWI gradient std dev = 0.011269871 at pt 14 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61011 # 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 0.166097 -1.293206 1.595367 2 6 0 0.260047 0.109230 1.427533 3 6 0 -0.823757 0.805352 0.699198 4 6 0 -1.466364 0.003712 -0.375556 5 6 0 -0.880634 -1.358266 -0.558664 6 6 0 -0.430707 -2.051156 0.606534 7 1 0 -0.692101 2.656560 1.751035 8 1 0 0.662189 -1.770163 2.440765 9 1 0 0.785535 0.698585 2.179845 10 6 0 -1.165967 2.071482 0.976922 11 6 0 -2.455946 0.446108 -1.160483 12 1 0 -1.206871 -1.929075 -1.433473 13 1 0 -0.427055 -3.134212 0.629388 14 1 0 -2.904841 -0.142641 -1.947689 15 16 0 1.562907 0.123466 -0.400393 16 8 0 0.688353 -0.836756 -1.180917 17 8 0 1.829296 1.513337 -0.616496 18 1 0 -1.933517 2.614911 0.447589 19 1 0 -2.888207 1.434278 -1.070272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415564 0.000000 3 C 2.487343 1.479760 0.000000 4 C 2.869052 2.498551 1.486830 0.000000 5 C 2.395773 2.720235 2.503336 1.493851 0.000000 6 C 1.381468 2.412147 2.884911 2.501913 1.428362 7 H 4.044922 2.738636 2.133229 3.487044 4.635632 8 H 1.090089 2.172666 3.445921 3.950827 3.398019 9 H 2.166229 1.090619 2.189415 3.476200 3.808699 10 C 3.671239 2.467184 1.340643 2.488998 3.768635 11 C 4.182707 3.766688 2.500302 1.338319 2.469729 12 H 3.385741 3.806823 3.488861 2.218602 1.094324 13 H 2.162001 3.410142 3.960102 3.454945 2.184304 14 H 4.827805 4.633798 3.497943 2.135940 2.739443 15 S 2.817995 2.244763 2.714818 3.031739 2.862075 16 O 2.861616 2.807552 2.918531 2.449040 1.766605 17 O 3.941478 2.934641 3.044830 3.632959 3.948819 18 H 4.582483 3.471376 2.137610 2.777437 4.231695 19 H 4.886060 4.231582 2.790793 2.133258 3.477125 6 7 8 9 10 6 C 0.000000 7 H 4.851887 0.000000 8 H 2.153551 4.680354 0.000000 9 H 3.393469 2.490171 2.485561 0.000000 10 C 4.204039 1.079868 4.499248 2.672121 0.000000 11 C 3.668824 4.058840 5.253914 4.661409 2.978992 12 H 2.186084 5.606615 4.304458 4.891866 4.670775 13 H 1.083303 5.904353 2.515585 4.308669 5.269348 14 H 4.035817 5.139290 5.884815 5.600274 4.059480 15 S 3.117272 4.016250 3.531190 2.755485 3.624709 16 O 2.433525 4.765003 3.740122 3.696138 4.068491 17 O 4.394205 3.642747 4.635770 3.093991 3.438329 18 H 4.904680 1.800505 5.471683 3.750501 1.079186 19 H 4.582493 3.778442 5.933055 4.959928 2.750118 11 12 13 14 15 11 C 0.000000 12 H 2.697445 0.000000 13 H 4.487620 2.513138 0.000000 14 H 1.080659 2.517711 4.661571 0.000000 15 S 4.102806 3.598868 3.953842 4.735579 0.000000 16 O 3.395994 2.202004 3.130438 3.739088 1.515285 17 O 4.449517 4.662185 5.314421 5.189065 1.431575 18 H 2.750006 4.971340 5.945998 3.779540 4.376226 19 H 1.082344 3.777692 5.460515 1.804664 4.688218 16 17 18 19 16 O 0.000000 17 O 2.672688 0.000000 18 H 4.630361 4.062574 0.000000 19 H 4.238115 4.739937 2.146911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3010871 1.1172238 0.9443141 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4238540991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000226 0.000034 0.000099 Rot= 1.000000 0.000025 0.000044 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) = 0.484376867388E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.89D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444743 -0.003512953 -0.001213240 2 6 0.009973622 0.002683299 -0.012248743 3 6 -0.000355983 0.000573822 0.000215904 4 6 -0.000052430 0.001201253 -0.000428829 5 6 0.018841469 0.008379961 -0.010460870 6 6 0.002945017 0.000104883 0.003176925 7 1 0.000055027 0.000041411 -0.000020476 8 1 -0.000946742 0.000337310 0.000617897 9 1 0.000238501 -0.000079936 -0.000359911 10 6 -0.000428409 0.000142161 0.000595875 11 6 -0.000660996 -0.000590846 0.000299540 12 1 0.000614377 0.000180703 -0.000244781 13 1 -0.001178367 0.000127129 0.000264791 14 1 0.000102976 0.000003311 -0.000094289 15 16 -0.005236253 -0.000406185 0.015446968 16 8 -0.020850089 -0.009385899 0.004428353 17 8 -0.002175795 0.000393256 -0.000343987 18 1 -0.000137372 -0.000014131 0.000150598 19 1 -0.000303811 -0.000178550 0.000218276 ------------------------------------------------------------------- Cartesian Forces: Max 0.020850089 RMS 0.005372301 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 = 0.000004324 at pt 26 Maximum DWI gradient std dev = 0.006972730 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.91518 # 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 0.165475 -1.297607 1.593746 2 6 0 0.272593 0.112591 1.412107 3 6 0 -0.824255 0.806039 0.699457 4 6 0 -1.466459 0.005198 -0.376035 5 6 0 -0.857093 -1.347770 -0.571717 6 6 0 -0.426999 -2.050872 0.610620 7 1 0 -0.691249 2.657156 1.750630 8 1 0 0.648387 -1.765552 2.451131 9 1 0 0.789224 0.697615 2.174395 10 6 0 -1.166511 2.071681 0.977690 11 6 0 -2.456798 0.445365 -1.160107 12 1 0 -1.198268 -1.926563 -1.437185 13 1 0 -0.444961 -3.133350 0.633410 14 1 0 -2.903324 -0.142651 -1.949195 15 16 0 1.560510 0.123279 -0.392989 16 8 0 0.668812 -0.845657 -1.177103 17 8 0 1.827223 1.513779 -0.616847 18 1 0 -1.935506 2.614619 0.449966 19 1 0 -2.892822 1.431796 -1.067029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425877 0.000000 3 C 2.490913 1.480478 0.000000 4 C 2.870635 2.496655 1.486760 0.000000 5 C 2.395285 2.710056 2.501171 1.496710 0.000000 6 C 1.372942 2.410888 2.885766 2.506270 1.441268 7 H 4.049537 2.741971 2.132907 3.486623 4.632520 8 H 1.089627 2.179039 3.442400 3.949810 3.402738 9 H 2.169592 1.090983 2.188724 3.474513 3.799354 10 C 3.675025 2.469366 1.340299 2.488552 3.766835 11 C 4.183058 3.765182 2.500652 1.337642 2.473983 12 H 3.382591 3.800005 3.488873 2.220285 1.095644 13 H 2.159821 3.414291 3.958158 3.451510 2.193281 14 H 4.827409 4.631409 3.498271 2.135714 2.745327 15 S 2.812855 2.217480 2.710480 3.029319 2.835618 16 O 2.852229 2.789129 2.911842 2.434142 1.716681 17 O 3.943605 2.914937 3.043663 3.630724 3.923781 18 H 4.585616 3.472976 2.137308 2.776934 4.231707 19 H 4.886977 4.231579 2.791238 2.132408 3.480735 6 7 8 9 10 6 C 0.000000 7 H 4.851287 0.000000 8 H 2.150661 4.673936 0.000000 9 H 3.388034 2.492224 2.482661 0.000000 10 C 4.204409 1.079857 4.493244 2.673024 0.000000 11 C 3.672432 4.059751 5.250845 4.660386 2.979920 12 H 2.191760 5.606221 4.307558 4.886711 4.671036 13 H 1.082867 5.902441 2.523963 4.309773 5.266072 14 H 4.040563 5.140127 5.883140 5.598657 4.060350 15 S 3.111970 4.010743 3.533931 2.741570 3.621004 16 O 2.418533 4.763517 3.743088 3.691711 4.064776 17 O 4.392600 3.640736 4.642861 3.087814 3.437476 18 H 4.905936 1.800475 5.465077 3.751362 1.079180 19 H 4.585168 3.779898 5.927954 4.960173 2.751450 11 12 13 14 15 11 C 0.000000 12 H 2.699391 0.000000 13 H 4.480111 2.512205 0.000000 14 H 1.080652 2.520260 4.653782 0.000000 15 S 4.102556 3.592081 3.959930 4.734797 0.000000 16 O 3.381783 2.173013 3.122818 3.721625 1.532579 17 O 4.448537 4.654300 5.321821 5.186231 1.433436 18 H 2.751317 4.972645 5.940920 3.780898 4.374869 19 H 1.082510 3.779828 5.451979 1.804775 4.690278 16 17 18 19 16 O 0.000000 17 O 2.687517 0.000000 18 H 4.626374 4.063013 0.000000 19 H 4.228964 4.742174 2.148673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3024846 1.1217730 0.9464872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6704378666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000252 0.000041 0.000106 Rot= 1.000000 0.000031 0.000043 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) = 0.107383904930E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-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 -0.000298504 -0.004066877 -0.001208968 2 6 0.013065697 0.003277610 -0.016020502 3 6 -0.000571943 0.000741750 0.000191245 4 6 -0.000099330 0.001496321 -0.000509887 5 6 0.024137786 0.010622719 -0.013141531 6 6 0.003468538 0.000081639 0.003602312 7 1 0.000083783 0.000062266 -0.000035606 8 1 -0.001271425 0.000471989 0.000858611 9 1 0.000357905 -0.000087810 -0.000516113 10 6 -0.000544027 0.000172501 0.000851210 11 6 -0.000909626 -0.000776229 0.000423883 12 1 0.000707321 0.000232633 -0.000264859 13 1 -0.001597749 0.000174286 0.000336420 14 1 0.000144564 0.000003108 -0.000128040 15 16 -0.006464915 -0.000458661 0.020965120 16 8 -0.026650144 -0.012283385 0.004640114 17 8 -0.002954538 0.000604769 -0.000538700 18 1 -0.000194155 -0.000028970 0.000212786 19 1 -0.000409238 -0.000239660 0.000282505 ------------------------------------------------------------------- Cartesian Forces: Max 0.026650144 RMS 0.006927925 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 = 0.000008477 at pt 27 Maximum DWI gradient std dev = 0.005790853 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22026 # 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 0.165162 -1.301502 1.592497 2 6 0 0.285480 0.115793 1.396316 3 6 0 -0.824817 0.806761 0.699582 4 6 0 -1.466546 0.006641 -0.376527 5 6 0 -0.833711 -1.337460 -0.584430 6 6 0 -0.423652 -2.050639 0.614148 7 1 0 -0.690198 2.657884 1.750128 8 1 0 0.633688 -1.760243 2.462010 9 1 0 0.793781 0.696810 2.168039 10 6 0 -1.167042 2.071840 0.978580 11 6 0 -2.457710 0.444569 -1.159662 12 1 0 -1.190561 -1.923992 -1.440304 13 1 0 -0.463942 -3.132049 0.637371 14 1 0 -2.901595 -0.142684 -1.950778 15 16 0 1.558166 0.123097 -0.385092 16 8 0 0.649465 -0.854647 -1.174091 17 8 0 1.824973 1.514229 -0.617286 18 1 0 -1.937842 2.614146 0.452680 19 1 0 -2.897775 1.429040 -1.063671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435858 0.000000 3 C 2.494420 1.481767 0.000000 4 C 2.872415 2.494891 1.486613 0.000000 5 C 2.395424 2.699609 2.499290 1.500104 0.000000 6 C 1.365678 2.409996 2.886688 2.510272 1.453741 7 H 4.053792 2.745789 2.132704 3.486326 4.629637 8 H 1.089043 2.185513 3.438445 3.948438 3.407757 9 H 2.172478 1.091562 2.188221 3.472783 3.789864 10 C 3.678464 2.471931 1.339919 2.488184 3.765294 11 C 4.183611 3.763803 2.500863 1.336969 2.478687 12 H 3.379847 3.792866 3.488538 2.221517 1.097216 13 H 2.158458 3.418495 3.955797 3.447402 2.202289 14 H 4.827283 4.628963 3.498409 2.135399 2.751462 15 S 2.807276 2.189337 2.706015 3.026965 2.809633 16 O 2.843983 2.771503 2.905931 2.419799 1.667519 17 O 3.945434 2.894867 3.042373 3.628344 3.898950 18 H 4.588475 3.474964 2.136919 2.776470 4.232008 19 H 4.888014 4.231935 2.791676 2.131620 3.484761 6 7 8 9 10 6 C 0.000000 7 H 4.850947 0.000000 8 H 2.148696 4.666830 0.000000 9 H 3.383075 2.494525 2.479750 0.000000 10 C 4.204792 1.079868 4.486430 2.674013 0.000000 11 C 3.675576 4.060756 5.247328 4.659336 2.980925 12 H 2.196580 5.605606 4.310772 4.881225 4.670998 13 H 1.082409 5.900233 2.532973 4.311029 5.262246 14 H 4.044668 5.141028 5.881108 5.596893 4.061271 15 S 3.106640 4.004928 3.536612 2.726152 3.617175 16 O 2.404117 4.762733 3.747210 3.687502 4.061774 17 O 4.391017 3.638500 4.650096 3.080513 3.436549 18 H 4.907042 1.800527 5.457605 3.752385 1.079258 19 H 4.587432 3.781656 5.922263 4.960615 2.753074 11 12 13 14 15 11 C 0.000000 12 H 2.700835 0.000000 13 H 4.471760 2.510799 0.000000 14 H 1.080631 2.522158 4.645103 0.000000 15 S 4.102506 3.586021 3.966148 4.734076 0.000000 16 O 3.367893 2.144776 3.115707 3.704073 1.550561 17 O 4.447439 4.646737 5.329277 5.183050 1.435391 18 H 2.752631 4.973582 5.935086 3.782267 4.373700 19 H 1.082615 3.781436 5.442484 1.804796 4.692693 16 17 18 19 16 O 0.000000 17 O 2.702485 0.000000 18 H 4.623101 4.063670 0.000000 19 H 4.220229 4.744562 2.150644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039017 1.1261671 0.9485766 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9132104410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000276 0.000051 0.000110 Rot= 1.000000 0.000036 0.000041 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) = -0.345064051737E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006208 -0.003953258 -0.001028873 2 6 0.015323785 0.003494131 -0.018723276 3 6 -0.000661131 0.000880637 0.000025409 4 6 -0.000038270 0.001658523 -0.000607940 5 6 0.026966466 0.011734009 -0.014404758 6 6 0.003515381 0.000121787 0.003438279 7 1 0.000117034 0.000081935 -0.000052887 8 1 -0.001530328 0.000606694 0.001032187 9 1 0.000509102 -0.000076723 -0.000694101 10 6 -0.000614016 0.000148905 0.001143379 11 6 -0.001130740 -0.000973856 0.000568747 12 1 0.000720556 0.000269955 -0.000253989 13 1 -0.001923067 0.000244139 0.000376387 14 1 0.000186844 -0.000001458 -0.000157141 15 16 -0.007303646 -0.000608314 0.025557230 16 8 -0.029647669 -0.013899596 0.003930125 17 8 -0.003713907 0.000632479 -0.000779898 18 1 -0.000259982 -0.000057222 0.000289641 19 1 -0.000510205 -0.000302768 0.000341481 ------------------------------------------------------------------- Cartesian Forces: Max 0.029647669 RMS 0.007879060 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 = 0.000010606 at pt 28 Maximum DWI gradient std dev = 0.004919586 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.52533 # 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 0.165161 -1.304742 1.591530 2 6 0 0.298969 0.118790 1.379856 3 6 0 -0.825340 0.807541 0.699499 4 6 0 -1.466532 0.008063 -0.377079 5 6 0 -0.810776 -1.327473 -0.596663 6 6 0 -0.420708 -2.050342 0.617053 7 1 0 -0.688861 2.658749 1.749502 8 1 0 0.617853 -1.753997 2.473449 9 1 0 0.799663 0.696253 2.160284 10 6 0 -1.167574 2.071934 0.979667 11 6 0 -2.458727 0.443656 -1.159118 12 1 0 -1.183645 -1.921324 -1.442935 13 1 0 -0.484252 -3.130123 0.641320 14 1 0 -2.899576 -0.142781 -1.952499 15 16 0 1.555784 0.122858 -0.376483 16 8 0 0.630594 -0.863547 -1.172011 17 8 0 1.822407 1.514591 -0.617859 18 1 0 -1.940737 2.613368 0.456035 19 1 0 -2.903340 1.425832 -1.059995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445391 0.000000 3 C 2.497709 1.483689 0.000000 4 C 2.874248 2.493205 1.486375 0.000000 5 C 2.396072 2.688836 2.497705 1.503958 0.000000 6 C 1.359694 2.409343 2.887562 2.513777 1.465537 7 H 4.057533 2.750243 2.132629 3.486152 4.627021 8 H 1.088366 2.192023 3.433829 3.946521 3.412989 9 H 2.174870 1.092349 2.187902 3.470945 3.780177 10 C 3.681372 2.475009 1.339518 2.487910 3.764052 11 C 4.184226 3.762554 2.500964 1.336330 2.483747 12 H 3.377489 3.785282 3.487851 2.222298 1.099030 13 H 2.157927 3.422617 3.952837 3.442415 2.211055 14 H 4.827308 4.626413 3.498379 2.135021 2.757693 15 S 2.800884 2.159706 2.701162 3.024495 2.784339 16 O 2.836977 2.754449 2.900832 2.406150 1.619814 17 O 3.946708 2.874020 3.040710 3.625565 3.874458 18 H 4.590833 3.477448 2.136445 2.776069 4.232637 19 H 4.889000 4.232731 2.792165 2.130929 3.489153 6 7 8 9 10 6 C 0.000000 7 H 4.850761 0.000000 8 H 2.147705 4.658748 0.000000 9 H 3.378558 2.497166 2.476864 0.000000 10 C 4.205051 1.079891 4.478491 2.675140 0.000000 11 C 3.678087 4.061913 5.243145 4.658256 2.982074 12 H 2.200515 5.604778 4.314100 4.875286 4.670692 13 H 1.081921 5.897539 2.542647 4.312406 5.257642 14 H 4.047983 5.142046 5.878549 5.594938 4.062313 15 S 3.101037 3.998623 3.538985 2.708448 3.613131 16 O 2.390495 4.762644 3.752658 3.683172 4.059578 17 O 4.389227 3.635927 4.657338 3.071443 3.435507 18 H 4.907810 1.800642 5.448873 3.753610 1.079409 19 H 4.589088 3.783817 5.915686 4.961322 2.755095 11 12 13 14 15 11 C 0.000000 12 H 2.701761 0.000000 13 H 4.462289 2.508877 0.000000 14 H 1.080606 2.523348 4.635288 0.000000 15 S 4.102649 3.580568 3.972348 4.733351 0.000000 16 O 3.354527 2.117488 3.109407 3.686565 1.569024 17 O 4.446119 4.639247 5.336625 5.179312 1.437453 18 H 2.754030 4.974203 5.928184 3.783749 4.372801 19 H 1.082670 3.782518 5.431683 1.804750 4.695606 16 17 18 19 16 O 0.000000 17 O 2.717176 0.000000 18 H 4.620738 4.064704 0.000000 19 H 4.212184 4.747215 2.152949 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3054618 1.1304560 0.9506264 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1572636860 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000303 0.000063 0.000113 Rot= 1.000000 0.000041 0.000037 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) = -0.831237171036E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000338065 -0.003235161 -0.000827139 2 6 0.016594832 0.003343961 -0.020209739 3 6 -0.000552048 0.000978414 -0.000266769 4 6 0.000132079 0.001689892 -0.000714642 5 6 0.026761812 0.011529791 -0.014098878 6 6 0.003132949 0.000289378 0.002838969 7 1 0.000152986 0.000096062 -0.000069591 8 1 -0.001696262 0.000731976 0.001112767 9 1 0.000676863 -0.000047164 -0.000875720 10 6 -0.000640090 0.000059923 0.001460764 11 6 -0.001318544 -0.001182379 0.000720423 12 1 0.000656084 0.000282932 -0.000219753 13 1 -0.002117588 0.000330712 0.000389336 14 1 0.000223435 -0.000011079 -0.000178308 15 16 -0.007713517 -0.000899836 0.028890031 16 8 -0.029256527 -0.013923751 0.002329493 17 8 -0.004443787 0.000428127 -0.001055970 18 1 -0.000332049 -0.000097881 0.000381601 19 1 -0.000598692 -0.000363916 0.000393127 ------------------------------------------------------------------- Cartesian Forces: Max 0.029256527 RMS 0.008128894 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 = 0.000011147 at pt 19 Maximum DWI gradient std dev = 0.004632367 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30503 NET REACTION COORDINATE UP TO THIS POINT = 1.83036 # 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 0.165460 -1.307199 1.590698 2 6 0 0.313390 0.121588 1.362309 3 6 0 -0.825687 0.808406 0.699116 4 6 0 -1.466342 0.009487 -0.377734 5 6 0 -0.788848 -1.318010 -0.608247 6 6 0 -0.418209 -2.049837 0.619354 7 1 0 -0.687114 2.659744 1.748725 8 1 0 0.600571 -1.746462 2.485491 9 1 0 0.807374 0.696049 2.150590 10 6 0 -1.168119 2.071917 0.981055 11 6 0 -2.459913 0.442546 -1.158432 12 1 0 -1.177620 -1.918616 -1.445140 13 1 0 -0.506229 -3.127346 0.645404 14 1 0 -2.897202 -0.143006 -1.954405 15 16 0 1.553301 0.122496 -0.366847 16 8 0 0.612673 -0.872129 -1.171167 17 8 0 1.819329 1.514756 -0.618630 18 1 0 -1.944469 2.612121 0.460445 19 1 0 -2.909813 1.421966 -1.055782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454468 0.000000 3 C 2.500616 1.486284 0.000000 4 C 2.875964 2.491538 1.486040 0.000000 5 C 2.397120 2.677772 2.496438 1.508107 0.000000 6 C 1.354877 2.408798 2.888245 2.516662 1.476465 7 H 4.060602 2.755459 2.132682 3.486099 4.624738 8 H 1.087624 2.198550 3.428221 3.943798 3.418373 9 H 2.176817 1.093349 2.187760 3.468944 3.770350 10 C 3.683547 2.478710 1.339107 2.487742 3.763155 11 C 4.184723 3.761430 2.501006 1.335744 2.488919 12 H 3.375502 3.777210 3.486881 2.222678 1.101027 13 H 2.158167 3.426559 3.949062 3.436329 2.219282 14 H 4.827319 4.623689 3.498218 2.134597 2.763681 15 S 2.793226 2.127760 2.695614 3.021776 2.760252 16 O 2.831464 2.737800 2.896729 2.393552 1.574785 17 O 3.947131 2.851822 3.038337 3.622085 3.850618 18 H 4.592423 3.480523 2.135889 2.775762 4.233616 19 H 4.889735 4.234051 2.792795 2.130365 3.493745 6 7 8 9 10 6 C 0.000000 7 H 4.850561 0.000000 8 H 2.147653 4.649258 0.000000 9 H 3.374408 2.500217 2.474022 0.000000 10 C 4.205003 1.079919 4.468960 2.676453 0.000000 11 C 3.679817 4.063293 5.237985 4.657151 2.983452 12 H 2.203648 5.603816 4.317576 4.868876 4.670211 13 H 1.081412 5.894103 2.552992 4.313872 5.251961 14 H 4.050389 5.143255 5.875216 5.592753 4.063562 15 S 3.094911 3.991582 3.540696 2.687538 3.608768 16 O 2.378168 4.763333 3.759754 3.678473 4.058410 17 O 4.386970 3.632853 4.664384 3.059888 3.434278 18 H 4.908012 1.800799 5.438316 3.755072 1.079618 19 H 4.589945 3.786522 5.907821 4.962385 2.757651 11 12 13 14 15 11 C 0.000000 12 H 2.702140 0.000000 13 H 4.451386 2.506426 0.000000 14 H 1.080586 2.523708 4.624073 0.000000 15 S 4.103038 3.575861 3.978415 4.732632 0.000000 16 O 3.342053 2.091733 3.104493 3.669374 1.587763 17 O 4.444427 4.631724 5.343699 5.174759 1.439637 18 H 2.755631 4.974625 5.919817 3.785489 4.372304 19 H 1.082687 3.783065 5.419178 1.804666 4.699217 16 17 18 19 16 O 0.000000 17 O 2.731032 0.000000 18 H 4.619647 4.066299 0.000000 19 H 4.205247 4.750210 2.155761 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3072997 1.1346638 0.9526668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4049528994 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000337 0.000076 0.000117 Rot= 1.000000 0.000048 0.000031 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) = -0.130772689677E-01 A.U. after 15 cycles NFock= 14 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=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640539 -0.002094100 -0.000737404 2 6 0.016824999 0.002939430 -0.020458679 3 6 -0.000214347 0.001031002 -0.000651569 4 6 0.000359688 0.001609104 -0.000809108 5 6 0.023475435 0.010063051 -0.012384907 6 6 0.002420742 0.000590313 0.002057959 7 1 0.000188964 0.000100221 -0.000082439 8 1 -0.001750642 0.000838171 0.001087153 9 1 0.000833945 -0.000002963 -0.001031214 10 6 -0.000626644 -0.000101427 0.001789004 11 6 -0.001472937 -0.001388841 0.000864945 12 1 0.000518822 0.000261758 -0.000170252 13 1 -0.002160596 0.000422368 0.000388150 14 1 0.000245634 -0.000026184 -0.000186522 15 16 -0.007581102 -0.001320176 0.030784208 16 8 -0.025498698 -0.012362396 -0.000025467 17 8 -0.005136527 0.000004832 -0.001350452 18 1 -0.000404217 -0.000148005 0.000485715 19 1 -0.000663058 -0.000416159 0.000430881 ------------------------------------------------------------------- Cartesian Forces: Max 0.030784208 RMS 0.007719546 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= -0.0008712004 Current lowest Hessian eigenvalue = 0.0001211865 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010576 at pt 19 Maximum DWI gradient std dev = 0.005028342 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30493 NET REACTION COORDINATE UP TO THIS POINT = 2.13529 # 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 0.166046 -1.308674 1.589794 2 6 0 0.329099 0.124232 1.343208 3 6 0 -0.825650 0.809401 0.698290 4 6 0 -1.465917 0.010938 -0.378538 5 6 0 -0.768905 -1.309419 -0.618928 6 6 0 -0.416261 -2.048942 0.621117 7 1 0 -0.684769 2.660831 1.747781 8 1 0 0.581562 -1.737148 2.498082 9 1 0 0.817483 0.696351 2.138363 10 6 0 -1.168692 2.071704 0.982908 11 6 0 -2.461362 0.441130 -1.157542 12 1 0 -1.172829 -1.916048 -1.446937 13 1 0 -0.530194 -3.123446 0.649920 14 1 0 -2.894449 -0.143463 -1.956509 15 16 0 1.550714 0.121921 -0.355764 16 8 0 0.596504 -0.880036 -1.172086 17 8 0 1.815436 1.514578 -0.619698 18 1 0 -1.949427 2.610160 0.466531 19 1 0 -2.917526 1.417198 -1.050813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463083 0.000000 3 C 2.502895 1.489571 0.000000 4 C 2.877327 2.489845 1.485612 0.000000 5 C 2.398455 2.666636 2.495532 1.512268 0.000000 6 C 1.351079 2.408250 2.888543 2.518768 1.486257 7 H 4.062736 2.761511 2.132856 3.486167 4.622908 8 H 1.086844 2.205041 3.421170 3.939913 3.423808 9 H 2.178400 1.094582 2.187802 3.466770 3.760637 10 C 3.684671 2.483112 1.338692 2.487697 3.762673 11 C 4.184847 3.760433 2.501058 1.335224 2.493780 12 H 3.373904 3.768746 3.485772 2.222758 1.103066 13 H 2.159053 3.430225 3.944226 3.428945 2.226578 14 H 4.827071 4.620721 3.497976 2.134136 2.768847 15 S 2.783721 2.092571 2.689007 3.018757 2.738361 16 O 2.827899 2.721538 2.893963 2.382673 1.534501 17 O 3.946277 2.827590 3.034749 3.617509 3.828026 18 H 4.592843 3.484262 2.135257 2.775586 4.234968 19 H 4.889950 4.235998 2.793694 2.129951 3.498220 6 7 8 9 10 6 C 0.000000 7 H 4.850097 0.000000 8 H 2.148457 4.637755 0.000000 9 H 3.370578 2.503697 2.471230 0.000000 10 C 4.204376 1.079945 4.457185 2.677977 0.000000 11 C 3.680560 4.065004 5.231431 4.656066 2.985179 12 H 2.206106 5.602879 4.321235 4.862134 4.669726 13 H 1.080911 5.889572 2.563889 4.315385 5.244821 14 H 4.051718 5.144756 5.870763 5.590322 4.065142 15 S 3.088031 3.983510 3.541163 2.662380 3.604007 16 O 2.368040 4.764979 3.768952 3.673269 4.058656 17 O 4.383922 3.629033 4.670838 3.045046 3.432748 18 H 4.907314 1.800979 5.425144 3.756791 1.079873 19 H 4.589750 3.789981 5.898150 4.963946 2.760946 11 12 13 14 15 11 C 0.000000 12 H 2.701917 0.000000 13 H 4.438753 2.503518 0.000000 14 H 1.080584 2.523033 4.611233 0.000000 15 S 4.103839 3.572347 3.984217 4.732049 0.000000 16 O 3.331101 2.068672 3.101942 3.653027 1.606492 17 O 4.442136 4.624203 5.350250 5.169060 1.441955 18 H 2.757605 4.975040 5.909491 3.787694 4.372469 19 H 1.082675 3.783043 5.404562 1.804572 4.703829 16 17 18 19 16 O 0.000000 17 O 2.743193 0.000000 18 H 4.620422 4.068709 0.000000 19 H 4.200048 4.753554 2.159330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3095727 1.1387654 0.9547134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6547129152 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000381 0.000091 0.000126 Rot= 1.000000 0.000057 0.000022 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) = -0.173787957595E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.42D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000833246 -0.000735989 -0.000828041 2 6 0.015973684 0.002427703 -0.019442158 3 6 0.000335397 0.001043561 -0.001092803 4 6 0.000567073 0.001436050 -0.000871220 5 6 0.017757284 0.007636744 -0.009701474 6 6 0.001476472 0.000983617 0.001320894 7 1 0.000220990 0.000090341 -0.000087309 8 1 -0.001676996 0.000912247 0.000951336 9 1 0.000942926 0.000049917 -0.001120626 10 6 -0.000577410 -0.000335314 0.002111507 11 6 -0.001598588 -0.001566142 0.000989970 12 1 0.000328395 0.000204777 -0.000114110 13 1 -0.002041564 0.000502792 0.000387530 14 1 0.000242734 -0.000047094 -0.000174871 15 16 -0.006733059 -0.001844903 0.031056352 16 8 -0.019120854 -0.009527889 -0.002777197 17 8 -0.005773805 -0.000577487 -0.001647136 18 1 -0.000467012 -0.000203325 0.000595226 19 1 -0.000688913 -0.000449607 0.000444129 ------------------------------------------------------------------- Cartesian Forces: Max 0.031056352 RMS 0.006827252 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 = 0.000008964 at pt 33 Maximum DWI gradient std dev = 0.005886462 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30469 NET REACTION COORDINATE UP TO THIS POINT = 2.43998 # 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 0.166889 -1.308831 1.588531 2 6 0 0.346208 0.126805 1.322379 3 6 0 -0.824906 0.810582 0.696792 4 6 0 -1.465218 0.012415 -0.379544 5 6 0 -0.752380 -1.302236 -0.628339 6 6 0 -0.415120 -2.047410 0.622422 7 1 0 -0.681590 2.661895 1.746711 8 1 0 0.560975 -1.725540 2.510796 9 1 0 0.830376 0.697388 2.123253 10 6 0 -1.169297 2.071149 0.985464 11 6 0 -2.463215 0.439281 -1.156360 12 1 0 -1.169811 -1.913932 -1.448314 13 1 0 -0.556062 -3.118141 0.655344 14 1 0 -2.891456 -0.144340 -1.958682 15 16 0 1.548177 0.120988 -0.342853 16 8 0 0.583284 -0.886694 -1.175456 17 8 0 1.810304 1.513844 -0.621220 18 1 0 -1.956101 2.607135 0.475161 19 1 0 -2.926727 1.411316 -1.044956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471069 0.000000 3 C 2.504150 1.493458 0.000000 4 C 2.877982 2.488150 1.485116 0.000000 5 C 2.399919 2.656004 2.495041 1.516029 0.000000 6 C 1.348184 2.407649 2.888178 2.519825 1.494467 7 H 4.063447 2.768231 2.133127 3.486370 4.621710 8 H 1.086058 2.211253 3.412212 3.934464 3.429031 9 H 2.179692 1.096076 2.188050 3.464525 3.751649 10 C 3.684203 2.488120 1.338270 2.487811 3.762700 11 C 4.184229 3.759608 2.501219 1.334787 2.497728 12 H 3.372735 3.760274 3.484740 2.222689 1.104889 13 H 2.160347 3.433468 3.938129 3.420224 2.232463 14 H 4.826203 4.617505 3.497721 2.133637 2.772397 15 S 2.771747 2.053719 2.681031 3.015573 2.720226 16 O 2.826874 2.706025 2.892933 2.374497 1.502002 17 O 3.943515 2.800899 3.029203 3.611336 3.807586 18 H 4.591456 3.488616 2.134555 2.775619 4.236725 19 H 4.889265 4.238672 2.795034 2.129719 3.502102 6 7 8 9 10 6 C 0.000000 7 H 4.848978 0.000000 8 H 2.149958 4.623568 0.000000 9 H 3.367146 2.507411 2.468470 0.000000 10 C 4.202751 1.079970 4.442446 2.679641 0.000000 11 C 3.679999 4.067189 5.223046 4.655129 2.987412 12 H 2.208013 5.602208 4.325004 4.855495 4.669491 13 H 1.080469 5.883507 2.574842 4.316854 5.235816 14 H 4.051669 5.146688 5.864786 5.587731 4.067213 15 S 3.080299 3.974210 3.539427 2.632329 3.598919 16 O 2.361449 4.767751 3.780558 3.667677 4.060783 17 O 4.379691 3.624176 4.675891 3.026383 3.430750 18 H 4.905212 1.801170 5.408470 3.758696 1.080162 19 H 4.588148 3.794468 5.886195 4.966192 2.765239 11 12 13 14 15 11 C 0.000000 12 H 2.701063 0.000000 13 H 4.424337 2.500436 0.000000 14 H 1.080613 2.521109 4.596813 0.000000 15 S 4.105408 3.570770 3.989507 4.731981 0.000000 16 O 3.322609 2.050125 3.103111 3.638455 1.624706 17 O 4.438922 4.616798 5.355800 5.161873 1.444385 18 H 2.760185 4.975747 5.896725 3.790660 4.373790 19 H 1.082638 3.782422 5.387676 1.804496 4.709847 16 17 18 19 16 O 0.000000 17 O 2.752333 0.000000 18 H 4.623836 4.072241 0.000000 19 H 4.197387 4.757050 2.163991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3124449 1.1426369 0.9567636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8994818919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000431 0.000105 0.000143 Rot= 1.000000 0.000067 0.000006 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) = -0.210030998763E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.37D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 0.000873512 0.000609507 -0.001077156 2 6 0.014019477 0.001963245 -0.017109803 3 6 0.001000722 0.001028710 -0.001543429 4 6 0.000684388 0.001186489 -0.000898443 5 6 0.011232414 0.004897057 -0.006805529 6 6 0.000421180 0.001402871 0.000766707 7 1 0.000242164 0.000063532 -0.000078729 8 1 -0.001466506 0.000933175 0.000719978 9 1 0.000957103 0.000103481 -0.001096047 10 6 -0.000499536 -0.000620741 0.002401706 11 6 -0.001699708 -0.001676975 0.001086212 12 1 0.000134998 0.000127122 -0.000064175 13 1 -0.001770530 0.000551397 0.000394205 14 1 0.000203645 -0.000073557 -0.000136327 15 16 -0.005009943 -0.002462073 0.029458685 16 8 -0.011849149 -0.006109832 -0.005202964 17 8 -0.006306109 -0.001214440 -0.001933614 18 1 -0.000505542 -0.000256387 0.000696325 19 1 -0.000662580 -0.000452580 0.000422399 ------------------------------------------------------------------- Cartesian Forces: Max 0.029458685 RMS 0.005735193 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 = 0.000006615 at pt 33 Maximum DWI gradient std dev = 0.006678354 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30430 NET REACTION COORDINATE UP TO THIS POINT = 2.74429 # 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 0.167888 -1.307260 1.586596 2 6 0 0.364042 0.129464 1.300645 3 6 0 -0.823092 0.812012 0.694335 4 6 0 -1.464254 0.013860 -0.380823 5 6 0 -0.740410 -1.296919 -0.636270 6 6 0 -0.415172 -2.044950 0.623357 7 1 0 -0.677413 2.662650 1.745740 8 1 0 0.540001 -1.711542 2.522538 9 1 0 0.845498 0.699418 2.105975 10 6 0 -1.169927 2.070057 0.989004 11 6 0 -2.465644 0.436889 -1.154781 12 1 0 -1.168827 -1.912577 -1.449369 13 1 0 -0.582810 -3.111290 0.662158 14 1 0 -2.888741 -0.145919 -1.960506 15 16 0 1.546159 0.119475 -0.328172 16 8 0 0.574075 -0.891434 -1.181659 17 8 0 1.803461 1.512300 -0.623411 18 1 0 -1.964851 2.602714 0.487240 19 1 0 -2.937296 1.404334 -1.038335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477978 0.000000 3 C 2.503893 1.497588 0.000000 4 C 2.877495 2.486637 1.484621 0.000000 5 C 2.401301 2.646889 2.494982 1.518994 0.000000 6 C 1.346096 2.407067 2.886809 2.519454 1.500664 7 H 4.062024 2.774845 2.133433 3.486757 4.621268 8 H 1.085310 2.216593 3.401274 3.927282 3.433574 9 H 2.180749 1.097817 2.188515 3.462529 3.744379 10 C 3.681458 2.493207 1.337835 2.488172 3.763312 11 C 4.182427 3.759089 2.501585 1.334447 2.500275 12 H 3.371987 3.752625 3.484018 2.222662 1.106212 13 H 2.161633 3.436085 3.930784 3.410471 2.236670 14 H 4.824275 4.614276 3.497530 2.133095 2.773757 15 S 2.757089 2.012597 2.671793 3.012725 2.707304 16 O 2.828628 2.692244 2.893640 2.369742 1.479777 17 O 3.938166 2.772392 3.020868 3.603073 3.789876 18 H 4.587489 3.493184 2.133803 2.776021 4.238946 19 H 4.887246 4.242046 2.796936 2.129693 3.504958 6 7 8 9 10 6 C 0.000000 7 H 4.846649 0.000000 8 H 2.151837 4.606415 0.000000 9 H 3.364372 2.510638 2.465681 0.000000 10 C 4.199599 1.079994 4.424485 2.681084 0.000000 11 C 3.677736 4.069988 5.212708 4.654580 2.990306 12 H 2.209460 5.602045 4.328573 4.849793 4.669800 13 H 1.080133 5.875498 2.584765 4.318120 5.224738 14 H 4.049841 5.149203 5.857057 5.585284 4.069948 15 S 3.071964 3.963978 3.534335 2.598525 3.594001 16 O 2.359511 4.771519 3.794049 3.662378 4.064941 17 O 4.373876 3.618137 4.678299 3.004666 3.428120 18 H 4.901103 1.801364 5.387905 3.760439 1.080461 19 H 4.584746 3.800198 5.871975 4.969217 2.770719 11 12 13 14 15 11 C 0.000000 12 H 2.699723 0.000000 13 H 4.408617 2.497774 0.000000 14 H 1.080680 2.518024 4.581387 0.000000 15 S 4.108357 3.571759 3.993883 4.733211 0.000000 16 O 3.317386 2.037673 3.108987 3.626774 1.641744 17 O 4.434424 4.609391 5.359530 5.153084 1.446836 18 H 2.763661 4.977143 5.881366 3.794735 4.377050 19 H 1.082573 3.781313 5.368998 1.804450 4.717686 16 17 18 19 16 O 0.000000 17 O 2.756985 0.000000 18 H 4.630382 4.077098 0.000000 19 H 4.197715 4.760104 2.170056 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160005 1.1460322 0.9588112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1293506852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000472 0.000112 0.000173 Rot= 1.000000 0.000074 -0.000017 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) = -0.239222356956E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-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 0.000743252 0.001670620 -0.001344604 2 6 0.011117973 0.001667266 -0.013572384 3 6 0.001566279 0.001001198 -0.001919906 4 6 0.000696418 0.000896718 -0.000920473 5 6 0.006047985 0.002695713 -0.004553444 6 6 -0.000540677 0.001778284 0.000411580 7 1 0.000241853 0.000020690 -0.000050518 8 1 -0.001144537 0.000874084 0.000448136 9 1 0.000839525 0.000147733 -0.000927121 10 6 -0.000416599 -0.000893072 0.002613595 11 6 -0.001770877 -0.001696083 0.001151121 12 1 0.000010596 0.000059222 -0.000040003 13 1 -0.001403877 0.000551518 0.000393235 14 1 0.000124691 -0.000103496 -0.000070479 15 16 -0.002459214 -0.003144217 0.025877598 16 8 -0.005932711 -0.003038459 -0.006418477 17 8 -0.006636631 -0.001775745 -0.002209590 18 1 -0.000500294 -0.000293465 0.000764675 19 1 -0.000583153 -0.000418507 0.000367059 ------------------------------------------------------------------- Cartesian Forces: Max 0.025877598 RMS 0.004663447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004269 at pt 33 Maximum DWI gradient std dev = 0.006758266 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30409 NET REACTION COORDINATE UP TO THIS POINT = 3.04838 # 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 0.168815 -1.303742 1.583842 2 6 0 0.381136 0.132496 1.279940 3 6 0 -0.820040 0.813759 0.690679 4 6 0 -1.463038 0.015215 -0.382524 5 6 0 -0.732429 -1.293235 -0.643176 6 6 0 -0.416714 -2.041249 0.623968 7 1 0 -0.672358 2.662607 1.745439 8 1 0 0.520511 -1.695875 2.532006 9 1 0 0.860875 0.702656 2.088711 10 6 0 -1.170606 2.068265 0.993810 11 6 0 -2.468849 0.433871 -1.152677 12 1 0 -1.169090 -1.911946 -1.450586 13 1 0 -0.609023 -3.102890 0.670429 14 1 0 -2.887281 -0.148572 -1.961223 15 16 0 1.545466 0.117075 -0.312384 16 8 0 0.568732 -0.893927 -1.190224 17 8 0 1.794469 1.509692 -0.626598 18 1 0 -1.975622 2.596829 0.503346 19 1 0 -2.948778 1.396512 -1.031226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483313 0.000000 3 C 2.501876 1.501390 0.000000 4 C 2.875619 2.485662 1.484211 0.000000 5 C 2.402490 2.640286 2.495249 1.521108 0.000000 6 C 1.344663 2.406664 2.884127 2.517312 1.504943 7 H 4.057784 2.779928 2.133675 3.487418 4.621447 8 H 1.084653 2.220369 3.389074 3.918772 3.437114 9 H 2.181622 1.099701 2.189135 3.461235 3.739706 10 C 3.675951 2.497393 1.337374 2.488940 3.764492 11 C 4.179128 3.759105 2.502168 1.334191 2.501528 12 H 3.371596 3.746828 3.483722 2.222861 1.106973 13 H 2.162473 3.437971 3.922382 3.400093 2.239562 14 H 4.820957 4.611582 3.497449 2.132507 2.773246 15 S 2.740358 1.972663 2.662166 3.011045 2.699482 16 O 2.832547 2.681501 2.895285 2.367912 1.466877 17 O 3.929912 2.743915 3.009186 3.592268 3.773842 18 H 4.580452 3.497191 2.133027 2.777092 4.241773 19 H 4.883579 4.245887 2.799301 2.129841 3.506783 6 7 8 9 10 6 C 0.000000 7 H 4.842449 0.000000 8 H 2.153667 4.586719 0.000000 9 H 3.362547 2.511981 2.462785 0.000000 10 C 4.194430 1.080019 4.403939 2.681532 0.000000 11 C 3.673410 4.073539 5.200863 4.654665 2.994008 12 H 2.210557 5.602487 4.331568 4.845981 4.670883 13 H 1.079918 5.865204 2.592490 4.319063 5.211602 14 H 4.045879 5.152471 5.847760 5.583479 4.073519 15 S 3.063538 3.953874 3.525319 2.564533 3.590311 16 O 2.361936 4.775705 3.807944 3.658666 4.070612 17 O 4.366054 3.611234 4.677115 2.982584 3.424821 18 H 4.894539 1.801560 5.364089 3.761249 1.080734 19 H 4.579216 3.807224 5.856232 4.972816 2.777394 11 12 13 14 15 11 C 0.000000 12 H 2.698329 0.000000 13 H 4.392192 2.496143 0.000000 14 H 1.080774 2.514442 4.565528 0.000000 15 S 4.113536 3.575087 3.996989 4.736928 0.000000 16 O 3.315322 2.030807 3.119079 3.618566 1.657328 17 O 4.428322 4.601005 5.360501 5.142942 1.449178 18 H 2.768406 4.979699 5.863643 3.800323 4.383225 19 H 1.082479 3.780085 5.349272 1.804428 4.727782 16 17 18 19 16 O 0.000000 17 O 2.756355 0.000000 18 H 4.639752 4.083164 0.000000 19 H 4.200508 4.761820 2.177775 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3201799 1.1486761 0.9608967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3413612679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000498 0.000110 0.000225 Rot= 1.000000 0.000071 -0.000042 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) = -0.262026002249E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452964 0.002223219 -0.001412158 2 6 0.007737389 0.001534809 -0.009330013 3 6 0.001782584 0.000967339 -0.002098833 4 6 0.000656983 0.000652938 -0.000976463 5 6 0.003165251 0.001473760 -0.003238244 6 6 -0.001173072 0.002045804 0.000158182 7 1 0.000209152 -0.000031561 0.000001156 8 1 -0.000788058 0.000723974 0.000214762 9 1 0.000604954 0.000173265 -0.000646205 10 6 -0.000376174 -0.001056347 0.002690046 11 6 -0.001800743 -0.001631276 0.001187031 12 1 -0.000011614 0.000024773 -0.000052596 13 1 -0.001029168 0.000509359 0.000351992 14 1 0.000019432 -0.000132157 0.000010052 15 16 0.000482046 -0.003770472 0.020686928 16 8 -0.002382319 -0.000875876 -0.006123554 17 8 -0.006639003 -0.002178764 -0.002491407 18 1 -0.000437617 -0.000296867 0.000771108 19 1 -0.000472987 -0.000355921 0.000298215 ------------------------------------------------------------------- Cartesian Forces: Max 0.020686928 RMS 0.003644293 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 = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007040099 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30414 NET REACTION COORDINATE UP TO THIS POINT = 3.35252 # 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 0.169239 -1.298402 1.580515 2 6 0 0.395864 0.136247 1.262560 3 6 0 -0.815980 0.815926 0.685760 4 6 0 -1.461488 0.016597 -0.384953 5 6 0 -0.726530 -1.290230 -0.649987 6 6 0 -0.419759 -2.035941 0.624127 7 1 0 -0.667059 2.661079 1.746921 8 1 0 0.503739 -1.680028 2.538551 9 1 0 0.873783 0.707253 2.074270 10 6 0 -1.171509 2.065731 1.000201 11 6 0 -2.473158 0.430096 -1.149841 12 1 0 -1.168870 -1.911472 -1.452878 13 1 0 -0.633891 -3.092858 0.679374 14 1 0 -2.888365 -0.152772 -1.959872 15 16 0 1.547084 0.113405 -0.296429 16 8 0 0.566333 -0.894203 -1.200063 17 8 0 1.782895 1.505696 -0.631386 18 1 0 -1.987857 2.589916 0.523523 19 1 0 -2.960938 1.388037 -1.023620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486833 0.000000 3 C 2.498324 1.504403 0.000000 4 C 2.872552 2.485633 1.483925 0.000000 5 C 2.403665 2.636748 2.495618 1.522565 0.000000 6 C 1.343711 2.406499 2.879919 2.513236 1.507833 7 H 4.050257 2.781940 2.133737 3.488451 4.621856 8 H 1.084141 2.222306 3.377022 3.909927 3.439808 9 H 2.182391 1.101512 2.189765 3.460965 3.737983 10 C 3.667665 2.499680 1.336895 2.490319 3.766112 11 C 4.174303 3.759962 2.502905 1.333983 2.502016 12 H 3.371625 3.743681 3.483819 2.223407 1.107357 13 H 2.162670 3.439130 3.913028 3.389162 2.241707 14 H 4.816197 4.610180 3.497502 2.131908 2.771848 15 S 2.722972 1.938112 2.653734 3.011431 2.695277 16 O 2.837723 2.674958 2.896835 2.367703 1.459766 17 O 3.919102 2.717771 2.994129 3.578291 3.756962 18 H 4.570483 3.499828 2.132290 2.779274 4.245421 19 H 4.878164 4.249908 2.801810 2.130046 3.507891 6 7 8 9 10 6 C 0.000000 7 H 4.835682 0.000000 8 H 2.155120 4.565376 0.000000 9 H 3.361738 2.509738 2.460000 0.000000 10 C 4.186917 1.080046 4.382201 2.679983 0.000000 11 C 3.666707 4.078052 5.188330 4.655504 2.998712 12 H 2.211471 5.603459 4.333900 4.844680 4.672874 13 H 1.079805 5.852226 2.597465 4.319683 5.196442 14 H 4.039479 5.156770 5.837353 5.582804 4.078159 15 S 3.055418 3.945675 3.513130 2.534996 3.589370 16 O 2.367195 4.779749 3.820821 3.657929 4.077066 17 O 4.355593 3.604653 4.672642 2.963878 3.421143 18 H 4.885448 1.801743 5.338615 3.760083 1.080933 19 H 4.571246 3.815549 5.840041 4.976493 2.785171 11 12 13 14 15 11 C 0.000000 12 H 2.697395 0.000000 13 H 4.374944 2.495671 0.000000 14 H 1.080871 2.511321 4.548888 0.000000 15 S 4.122008 3.579652 3.998621 4.744587 0.000000 16 O 3.315840 2.027235 3.131598 3.614134 1.671437 17 O 4.420373 4.589641 5.357765 5.131867 1.451302 18 H 2.774975 4.983913 5.843923 3.807952 4.393318 19 H 1.082365 3.779224 5.328580 1.804419 4.740861 16 17 18 19 16 O 0.000000 17 O 2.750079 0.000000 18 H 4.651206 4.089978 0.000000 19 H 4.204925 4.761475 2.187476 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248220 1.1502685 0.9630769 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5371084053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000523 0.000096 0.000305 Rot= 1.000000 0.000051 -0.000065 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) = -0.279172260884E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033086 0.002206934 -0.001147542 2 6 0.004549717 0.001418206 -0.005247480 3 6 0.001559057 0.000923713 -0.001962465 4 6 0.000614189 0.000555430 -0.001057245 5 6 0.001939169 0.001050509 -0.002501824 6 6 -0.001359838 0.002133689 -0.000092505 7 1 0.000139187 -0.000081495 0.000073423 8 1 -0.000489673 0.000509157 0.000069377 9 1 0.000332151 0.000172344 -0.000348184 10 6 -0.000426226 -0.001045409 0.002585088 11 6 -0.001784296 -0.001497166 0.001192780 12 1 0.000032648 0.000026547 -0.000086381 13 1 -0.000701670 0.000441906 0.000254029 14 1 -0.000082903 -0.000152111 0.000084296 15 16 0.003028707 -0.004095441 0.014812348 16 8 -0.000504792 0.000392536 -0.004778650 17 8 -0.006189098 -0.002418045 -0.002782075 18 1 -0.000323608 -0.000256126 0.000694112 19 1 -0.000365806 -0.000285177 0.000238899 ------------------------------------------------------------------- Cartesian Forces: Max 0.014812348 RMS 0.002716809 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008021685 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30383 NET REACTION COORDINATE UP TO THIS POINT = 3.65635 # 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 0.168405 -1.291883 1.577398 2 6 0 0.406762 0.140716 1.250538 3 6 0 -0.811634 0.818603 0.680042 4 6 0 -1.459453 0.018454 -0.388438 5 6 0 -0.721052 -1.286723 -0.657269 6 6 0 -0.423891 -2.028883 0.623453 7 1 0 -0.663150 2.657360 1.751896 8 1 0 0.489565 -1.666221 2.542462 9 1 0 0.881889 0.712968 2.064944 10 6 0 -1.173066 2.062662 1.008332 11 6 0 -2.478964 0.425502 -1.146027 12 1 0 -1.166412 -1.910081 -1.457148 13 1 0 -0.656398 -3.081388 0.686970 14 1 0 -2.893160 -0.158897 -1.955573 15 16 0 1.551730 0.108273 -0.281556 16 8 0 0.566600 -0.892446 -1.209673 17 8 0 1.768820 1.499953 -0.638658 18 1 0 -2.000204 2.583165 0.546305 19 1 0 -2.974007 1.378957 -1.015139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488620 0.000000 3 C 2.493968 1.506480 0.000000 4 C 2.869045 2.486754 1.483765 0.000000 5 C 2.405181 2.636147 2.495797 1.523481 0.000000 6 C 1.343128 2.406320 2.874321 2.507568 1.509753 7 H 4.039611 2.780211 2.133530 3.489836 4.622037 8 H 1.083799 2.222823 3.366909 3.902176 3.442076 9 H 2.183159 1.102939 2.190235 3.461692 3.738800 10 C 3.657370 2.499679 1.336447 2.492343 3.767881 11 C 4.168335 3.761919 2.503806 1.333803 2.502170 12 H 3.372295 3.743288 3.484130 2.224244 1.107577 13 H 2.162288 3.439458 3.903085 3.377931 2.243207 14 H 4.810273 4.610683 3.497817 2.131404 2.770494 15 S 2.707348 1.912934 2.648533 3.014418 2.693086 16 O 2.843567 2.673127 2.897971 2.368345 1.455559 17 O 3.907247 2.696626 2.976903 3.560787 3.737028 18 H 4.558730 3.500712 2.131728 2.782786 4.249807 19 H 4.871283 4.253955 2.804193 2.130164 3.508523 6 7 8 9 10 6 C 0.000000 7 H 4.826127 0.000000 8 H 2.156043 4.543908 0.000000 9 H 3.361651 2.503159 2.458145 0.000000 10 C 4.177336 1.080077 4.361475 2.675993 0.000000 11 C 3.657648 4.083666 5.176139 4.657070 3.004485 12 H 2.212318 5.604708 4.335736 4.845725 4.675610 13 H 1.079751 5.836724 2.599765 4.319985 5.179911 14 H 4.030572 5.162323 5.826420 5.583520 4.083967 15 S 3.047877 3.941887 3.500300 2.514042 3.592765 16 O 2.373376 4.783754 3.831864 3.660584 4.083950 17 O 4.342072 3.601225 4.666977 2.952195 3.418174 18 H 4.874597 1.801852 5.314214 3.756376 1.080995 19 H 4.560861 3.825031 5.824600 4.979798 2.793794 11 12 13 14 15 11 C 0.000000 12 H 2.697135 0.000000 13 H 4.356593 2.495859 0.000000 14 H 1.080947 2.509329 4.530684 0.000000 15 S 4.134542 3.583861 3.998476 4.757180 0.000000 16 O 3.319110 2.024883 3.143954 3.614470 1.683247 17 O 4.410843 4.573166 5.350482 5.120557 1.453074 18 H 2.783650 4.989819 5.823467 3.817809 4.407571 19 H 1.082256 3.778961 5.306898 1.804424 4.757634 16 17 18 19 16 O 0.000000 17 O 2.737693 0.000000 18 H 4.663884 4.096710 0.000000 19 H 4.211058 4.759285 2.199208 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296242 1.1504212 0.9652698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7075130115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000563 0.000070 0.000399 Rot= 1.000000 0.000011 -0.000078 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.291712023021E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.29D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434888 0.001770201 -0.000666532 2 6 0.002226442 0.001173845 -0.002300829 3 6 0.001063487 0.000865650 -0.001507551 4 6 0.000558478 0.000628915 -0.001085091 5 6 0.001457623 0.001041277 -0.001958968 6 6 -0.001176931 0.001972936 -0.000343709 7 1 0.000044768 -0.000112459 0.000148623 8 1 -0.000309868 0.000296300 0.000016616 9 1 0.000124113 0.000140136 -0.000136172 10 6 -0.000557505 -0.000882358 0.002301750 11 6 -0.001703585 -0.001296849 0.001174842 12 1 0.000082738 0.000052193 -0.000113184 13 1 -0.000441634 0.000348946 0.000124358 14 1 -0.000146042 -0.000154207 0.000132363 15 16 0.004315193 -0.003851476 0.009588179 16 8 0.000627000 0.000912376 -0.003092047 17 8 -0.005240670 -0.002497975 -0.003022187 18 1 -0.000200691 -0.000181330 0.000538955 19 1 -0.000288028 -0.000226122 0.000200586 ------------------------------------------------------------------- Cartesian Forces: Max 0.009588179 RMS 0.001993277 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 = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.008718701 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30334 NET REACTION COORDINATE UP TO THIS POINT = 3.95970 # 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 0.165493 -1.285347 1.575338 2 6 0 0.413463 0.145263 1.244057 3 6 0 -0.807906 0.821780 0.674671 4 6 0 -1.456879 0.021399 -0.392878 5 6 0 -0.715167 -1.281837 -0.664875 6 6 0 -0.428298 -2.020751 0.621526 7 1 0 -0.662957 2.651482 1.761603 8 1 0 0.476142 -1.656106 2.544996 9 1 0 0.885135 0.718682 2.060805 10 6 0 -1.175811 2.059537 1.017814 11 6 0 -2.486315 0.420365 -1.141059 12 1 0 -1.161104 -1.906554 -1.463614 13 1 0 -0.674990 -3.069634 0.690708 14 1 0 -2.901482 -0.166640 -1.948284 15 16 0 1.558870 0.102223 -0.268861 16 8 0 0.569950 -0.889468 -1.217377 17 8 0 1.753683 1.492429 -0.649063 18 1 0 -2.011052 2.577929 0.568340 19 1 0 -2.988512 1.369281 -1.005221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489256 0.000000 3 C 2.489717 1.507852 0.000000 4 C 2.865930 2.488590 1.483724 0.000000 5 C 2.407099 2.637127 2.495634 1.523990 0.000000 6 C 1.342820 2.405769 2.868260 2.501475 1.510998 7 H 4.027363 2.776269 2.133129 3.491337 4.621853 8 H 1.083605 2.222904 3.359585 3.896370 3.444207 9 H 2.183963 1.103794 2.190522 3.462917 3.740638 10 C 3.646667 2.498284 1.336093 2.494606 3.769405 11 C 4.161773 3.764727 2.505008 1.333674 2.502241 12 H 3.373572 3.744422 3.484368 2.225075 1.107752 13 H 2.161634 3.438966 3.893716 3.367491 2.243978 14 H 4.803515 4.612720 3.498561 2.131085 2.769617 15 S 2.695908 1.898085 2.647573 3.019380 2.691410 16 O 2.849485 2.674662 2.899432 2.370130 1.452838 17 O 3.896967 2.682340 2.960368 3.540800 3.713761 18 H 4.547119 3.500390 2.131414 2.786914 4.254167 19 H 4.863546 4.258040 2.806570 2.130175 3.508897 6 7 8 9 10 6 C 0.000000 7 H 4.815040 0.000000 8 H 2.156551 4.523999 0.000000 9 H 3.361715 2.494359 2.457913 0.000000 10 C 4.167082 1.080111 4.343643 2.670809 0.000000 11 C 3.647079 4.089983 5.164773 4.659142 3.010820 12 H 2.213109 5.605878 4.337309 4.847730 4.678416 13 H 1.079721 5.820492 2.600297 4.320011 5.163934 14 H 4.019738 5.168759 5.815188 5.585254 4.090421 15 S 3.041158 3.944366 3.490244 2.502256 3.600707 16 O 2.378627 4.788811 3.840831 3.664965 4.091502 17 O 4.326415 3.604839 4.663410 2.948973 3.417898 18 H 4.863723 1.801845 5.293425 3.751287 1.080918 19 H 4.548991 3.835044 5.810407 4.982864 2.802679 11 12 13 14 15 11 C 0.000000 12 H 2.697179 0.000000 13 H 4.337783 2.496030 0.000000 14 H 1.080995 2.508211 4.510978 0.000000 15 S 4.150357 3.586206 3.996445 4.773624 0.000000 16 O 3.325995 2.022781 3.153378 3.620434 1.691477 17 O 4.401018 4.551105 5.339088 5.109897 1.454366 18 H 2.793386 4.996182 5.804740 3.828697 4.424293 19 H 1.082172 3.778973 5.285123 1.804438 4.777692 16 17 18 19 16 O 0.000000 17 O 2.719860 0.000000 18 H 4.676879 4.102878 0.000000 19 H 4.220143 4.757145 2.211866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342167 1.1490227 0.9672162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8378507857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000610 0.000035 0.000463 Rot= 1.000000 -0.000042 -0.000076 -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) = -0.301010849057E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-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 -0.000797365 0.001226216 -0.000273051 2 6 0.000963661 0.000835792 -0.000818251 3 6 0.000603866 0.000788765 -0.000940780 4 6 0.000477960 0.000750720 -0.000990384 5 6 0.001218079 0.001098814 -0.001508051 6 6 -0.000865655 0.001597761 -0.000530631 7 1 -0.000039875 -0.000116004 0.000192600 8 1 -0.000239413 0.000154234 0.000011739 9 1 0.000025150 0.000090385 -0.000036356 10 6 -0.000683295 -0.000667326 0.001928517 11 6 -0.001518546 -0.001053270 0.001156220 12 1 0.000103758 0.000080659 -0.000119744 13 1 -0.000263426 0.000241084 0.000015534 14 1 -0.000152961 -0.000134859 0.000147920 15 16 0.004171248 -0.003035721 0.005990715 16 8 0.001328283 0.000830110 -0.001666000 17 8 -0.003968384 -0.002393563 -0.003105680 18 1 -0.000124265 -0.000105924 0.000363030 19 1 -0.000238819 -0.000187872 0.000182653 ------------------------------------------------------------------- Cartesian Forces: Max 0.005990715 RMS 0.001484384 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008811155 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26324 # 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 0.160252 -1.279625 1.574262 2 6 0 0.417059 0.149264 1.241171 3 6 0 -0.805142 0.825395 0.670579 4 6 0 -1.453793 0.025616 -0.397686 5 6 0 -0.708705 -1.275524 -0.672546 6 6 0 -0.432499 -2.012690 0.618209 7 1 0 -0.667536 2.644442 1.775451 8 1 0 0.461164 -1.649224 2.547300 9 1 0 0.885562 0.723146 2.059963 10 6 0 -1.180027 2.056723 1.028029 11 6 0 -2.494695 0.415136 -1.134776 12 1 0 -1.153786 -1.900412 -1.471860 13 1 0 -0.689496 -3.058922 0.689778 14 1 0 -2.911645 -0.174978 -1.938850 15 16 0 1.566958 0.096361 -0.258304 16 8 0 0.576424 -0.886747 -1.222376 17 8 0 1.739543 1.483577 -0.662591 18 1 0 -2.020314 2.574306 0.587374 19 1 0 -3.004718 1.358953 -0.993131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489505 0.000000 3 C 2.485908 1.508809 0.000000 4 C 2.863106 2.490227 1.483773 0.000000 5 C 2.408994 2.638120 2.495425 1.524359 0.000000 6 C 1.342675 2.404969 2.862924 2.495952 1.511870 7 H 4.015472 2.772673 2.132747 3.492703 4.621744 8 H 1.083492 2.223168 3.354005 3.891670 3.446107 9 H 2.184736 1.104199 2.190735 3.463981 3.742055 10 C 3.636748 2.496900 1.335843 2.496598 3.770672 11 C 4.154497 3.767509 2.506433 1.333606 2.502349 12 H 3.375046 3.745566 3.484483 2.225632 1.107919 13 H 2.161083 3.438161 3.886085 3.358736 2.244282 14 H 4.795701 4.614969 3.499603 2.130905 2.769055 15 S 2.688951 1.890368 2.649749 3.024792 2.689295 16 O 2.854600 2.677271 2.902315 2.373668 1.450868 17 O 3.890111 2.674633 2.947196 3.520400 3.688720 18 H 4.536695 3.499867 2.131257 2.790539 4.257805 19 H 4.854960 4.261926 2.809048 2.130191 3.509262 6 7 8 9 10 6 C 0.000000 7 H 4.804512 0.000000 8 H 2.156881 4.506138 0.000000 9 H 3.361657 2.486853 2.458811 0.000000 10 C 4.157748 1.080139 4.328479 2.666452 0.000000 11 C 3.635925 4.096063 5.153287 4.661262 3.016767 12 H 2.213877 5.606886 4.338757 4.849306 4.680710 13 H 1.079709 5.805819 2.600318 4.319982 5.150228 14 H 4.007730 5.175055 5.802998 5.587120 4.096506 15 S 3.035489 3.952448 3.484431 2.496301 3.611591 16 O 2.381895 4.796217 3.847741 3.668933 4.100421 17 O 4.310696 3.617414 4.663914 2.952937 3.422072 18 H 4.854136 1.801792 5.276102 3.746922 1.080811 19 H 4.536597 3.844470 5.796216 4.985971 2.810955 11 12 13 14 15 11 C 0.000000 12 H 2.696929 0.000000 13 H 4.319354 2.496075 0.000000 14 H 1.081026 2.507043 4.490519 0.000000 15 S 4.167355 3.586401 3.993276 4.791215 0.000000 16 O 3.336817 2.020739 3.158675 3.631332 1.696199 17 O 4.392413 4.525224 5.325733 5.100312 1.455199 18 H 2.802294 5.001441 5.789198 3.838599 4.441160 19 H 1.082117 3.778703 5.264034 1.804437 4.799410 16 17 18 19 16 O 0.000000 17 O 2.699007 0.000000 18 H 4.690109 4.109577 0.000000 19 H 4.233238 4.757394 2.223540 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384401 1.1464735 0.9686835 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9253356470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000662 0.000002 0.000486 Rot= 1.000000 -0.000089 -0.000065 -0.000054 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) = -0.308117286776E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000956257 0.000794483 -0.000117653 2 6 0.000386692 0.000547568 -0.000257090 3 6 0.000313934 0.000693949 -0.000491434 4 6 0.000392585 0.000773258 -0.000804879 5 6 0.001019018 0.001031659 -0.001166059 6 6 -0.000631963 0.001166222 -0.000610271 7 1 -0.000089891 -0.000103002 0.000188039 8 1 -0.000213182 0.000084613 0.000007450 9 1 -0.000005408 0.000047556 0.000000736 10 6 -0.000737058 -0.000483761 0.001560883 11 6 -0.001230788 -0.000809145 0.001134035 12 1 0.000098120 0.000094484 -0.000111733 13 1 -0.000160774 0.000153360 -0.000043477 14 1 -0.000126124 -0.000102835 0.000139933 15 16 0.003306780 -0.001986882 0.003863797 16 8 0.001608266 0.000435020 -0.000731767 17 8 -0.002686691 -0.002113017 -0.002967420 18 1 -0.000093050 -0.000059169 0.000232142 19 1 -0.000194210 -0.000164361 0.000174767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003863797 RMS 0.001112686 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009949849 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30405 NET REACTION COORDINATE UP TO THIS POINT = 4.56730 # 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 0.153081 -1.274833 1.573401 2 6 0 0.418760 0.152675 1.240005 3 6 0 -0.803208 0.829352 0.667901 4 6 0 -1.450216 0.030690 -0.402324 5 6 0 -0.701882 -1.268407 -0.680284 6 6 0 -0.436713 -2.005382 0.613690 7 1 0 -0.676169 2.637205 1.791765 8 1 0 0.443989 -1.644318 2.549426 9 1 0 0.884738 0.725949 2.060887 10 6 0 -1.185689 2.054228 1.038614 11 6 0 -2.503399 0.410124 -1.127063 12 1 0 -1.145637 -1.892147 -1.481445 13 1 0 -0.701392 -3.049685 0.685267 14 1 0 -2.922188 -0.182868 -1.928084 15 16 0 1.574836 0.091575 -0.249234 16 8 0 0.585405 -0.885521 -1.224854 17 8 0 1.727830 1.474029 -0.678744 18 1 0 -2.029148 2.571414 0.603753 19 1 0 -3.022046 1.348092 -0.978295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489804 0.000000 3 C 2.482339 1.509437 0.000000 4 C 2.859797 2.491023 1.483867 0.000000 5 C 2.410415 2.638716 2.495688 1.524769 0.000000 6 C 1.342611 2.404436 2.858841 2.490996 1.512553 7 H 4.004918 2.770595 2.132496 3.493865 4.622282 8 H 1.083407 2.223601 3.348832 3.886707 3.447514 9 H 2.185427 1.104367 2.190950 3.464506 3.742838 10 C 3.627801 2.496141 1.335680 2.498195 3.772079 11 C 4.145898 3.769390 2.507647 1.333570 2.502507 12 H 3.376363 3.746321 3.484752 2.225887 1.108074 13 H 2.160788 3.437671 3.880411 3.351463 2.244478 14 H 4.786446 4.616418 3.500543 2.130787 2.768602 15 S 2.685229 1.886287 2.653403 3.029536 2.686783 16 O 2.858094 2.679768 2.907157 2.379024 1.449229 17 O 3.886931 2.672310 2.938574 3.501373 3.663940 18 H 4.527246 3.499624 2.131156 2.793319 4.260823 19 H 4.844823 4.264859 2.811102 2.130244 3.509707 6 7 8 9 10 6 C 0.000000 7 H 4.795707 0.000000 8 H 2.157099 4.490015 0.000000 9 H 3.361664 2.482288 2.459897 0.000000 10 C 4.149934 1.080143 4.314816 2.663838 0.000000 11 C 3.624373 4.101001 5.140466 4.662857 3.021521 12 H 2.214720 5.607970 4.340075 4.850254 4.682539 13 H 1.079697 5.793590 2.600393 4.320133 5.139000 14 H 3.994966 5.180221 5.789221 5.588428 4.101381 15 S 3.031204 3.963954 3.482045 2.493055 3.623680 16 O 2.383078 4.806366 3.852397 3.671857 4.111227 17 O 4.296735 3.638077 4.668342 2.962432 3.431406 18 H 4.845927 1.801736 5.260651 3.744291 1.080745 19 H 4.523731 3.852036 5.780374 4.988652 2.817580 11 12 13 14 15 11 C 0.000000 12 H 2.696211 0.000000 13 H 4.301401 2.496375 0.000000 14 H 1.081046 2.505444 4.469919 0.000000 15 S 4.183785 3.585314 3.990241 4.808023 0.000000 16 O 3.350966 2.018822 3.160382 3.645746 1.698684 17 O 4.385907 4.498031 5.312780 5.092036 1.455701 18 H 2.809237 5.005199 5.776360 3.846270 4.457117 19 H 1.082086 3.777991 5.243407 1.804414 4.820964 16 17 18 19 16 O 0.000000 17 O 2.677844 0.000000 18 H 4.704264 4.118730 0.000000 19 H 4.250121 4.760979 2.232765 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423225 1.1432519 0.9695599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9747888079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000715 -0.000020 0.000493 Rot= 1.000000 -0.000126 -0.000055 -0.000066 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) = -0.313599551988E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-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 -0.000922764 0.000506843 -0.000113492 2 6 0.000131408 0.000361240 -0.000075246 3 6 0.000147501 0.000582762 -0.000217901 4 6 0.000303149 0.000680766 -0.000609498 5 6 0.000806619 0.000846264 -0.000901995 6 6 -0.000508484 0.000803706 -0.000584282 7 1 -0.000105269 -0.000086298 0.000153716 8 1 -0.000184088 0.000052445 -0.000004787 9 1 -0.000012785 0.000020453 0.000012994 10 6 -0.000713168 -0.000363904 0.001228698 11 6 -0.000907770 -0.000590996 0.001063850 12 1 0.000081365 0.000090911 -0.000095931 13 1 -0.000107831 0.000098435 -0.000060505 14 1 -0.000094186 -0.000069938 0.000120282 15 16 0.002375317 -0.001052189 0.002575016 16 8 0.001551676 0.000038247 -0.000201427 17 8 -0.001619877 -0.001734248 -0.002607105 18 1 -0.000078378 -0.000039716 0.000154807 19 1 -0.000142432 -0.000144782 0.000162806 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607105 RMS 0.000827245 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012706421 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30437 NET REACTION COORDINATE UP TO THIS POINT = 4.87167 # 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 0.144689 -1.270744 1.572125 2 6 0 0.419350 0.155737 1.239488 3 6 0 -0.801932 0.833472 0.666311 4 6 0 -1.446278 0.036075 -0.406608 5 6 0 -0.695035 -1.261140 -0.688101 6 6 0 -0.441421 -1.998906 0.608383 7 1 0 -0.687668 2.630045 1.809221 8 1 0 0.425492 -1.640510 2.550920 9 1 0 0.883281 0.727381 2.062747 10 6 0 -1.192678 2.051788 1.049457 11 6 0 -2.511961 0.405479 -1.118070 12 1 0 -1.137360 -1.882616 -1.491987 13 1 0 -0.712472 -3.041622 0.678823 14 1 0 -2.932638 -0.189711 -1.916479 15 16 0 1.582113 0.088215 -0.241186 16 8 0 0.596062 -0.886238 -1.225259 17 8 0 1.719146 1.464301 -0.696729 18 1 0 -2.038613 2.568369 0.618776 19 1 0 -3.039503 1.337066 -0.960809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490280 0.000000 3 C 2.478773 1.509764 0.000000 4 C 2.855580 2.490888 1.483974 0.000000 5 C 2.411193 2.639128 2.496649 1.525245 0.000000 6 C 1.342589 2.404518 2.855817 2.486181 1.513106 7 H 3.995645 2.769889 2.132363 3.494863 4.623633 8 H 1.083336 2.224049 3.343487 3.880907 3.448298 9 H 2.186030 1.104429 2.191171 3.464457 3.743322 10 C 3.619524 2.495948 1.335582 2.499508 3.773890 11 C 4.135779 3.770018 2.508265 1.333536 2.502741 12 H 3.377398 3.746890 3.485383 2.225950 1.108204 13 H 2.160723 3.437800 3.876146 3.344974 2.244749 14 H 4.775870 4.616848 3.501088 2.130717 2.768346 15 S 2.683477 1.883871 2.657561 3.033354 2.684380 16 O 2.859534 2.681774 2.913730 2.385792 1.447765 17 O 3.886783 2.674088 2.934563 3.484812 3.640931 18 H 4.518237 3.499665 2.131081 2.795494 4.263597 19 H 4.832753 4.266206 2.812090 2.130277 3.510209 6 7 8 9 10 6 C 0.000000 7 H 4.788511 0.000000 8 H 2.157183 4.475140 0.000000 9 H 3.361941 2.480380 2.460648 0.000000 10 C 4.143315 1.080119 4.301852 2.662784 0.000000 11 C 3.612319 4.104359 5.126031 4.663570 3.024733 12 H 2.215718 5.609305 4.341223 4.850897 4.684179 13 H 1.079670 5.783270 2.600543 4.320538 5.129405 14 H 3.981743 5.183797 5.774038 5.588965 4.104699 15 S 3.028618 3.977056 3.481683 2.490985 3.636048 16 O 2.382571 4.818741 3.854549 3.673859 4.123823 17 O 4.285460 3.664901 4.675534 2.975976 3.445726 18 H 4.838505 1.801670 5.245918 3.743227 1.080716 19 H 4.510111 3.856940 5.762325 4.990174 2.821836 11 12 13 14 15 11 C 0.000000 12 H 2.695315 0.000000 13 H 4.283631 2.497246 0.000000 14 H 1.081054 2.503826 4.449508 0.000000 15 S 4.198932 3.583882 3.988410 4.823570 0.000000 16 O 3.367467 2.017094 3.159663 3.662603 1.700074 17 O 4.381884 4.471456 5.301722 5.085533 1.455992 18 H 2.814033 5.007878 5.764915 3.851468 4.472175 19 H 1.082074 3.777121 5.222678 1.804376 4.841159 16 17 18 19 16 O 0.000000 17 O 2.658137 0.000000 18 H 4.719775 4.131619 0.000000 19 H 4.269701 4.767669 2.238968 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3459863 1.1396185 0.9698186 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9920393336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000763 -0.000033 0.000501 Rot= 1.000000 -0.000152 -0.000050 -0.000071 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) = -0.317750504713E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-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 -0.000757890 0.000325695 -0.000136290 2 6 0.000027074 0.000244488 -0.000032969 3 6 0.000048509 0.000461025 -0.000078131 4 6 0.000197704 0.000535055 -0.000449517 5 6 0.000589708 0.000622503 -0.000667805 6 6 -0.000433779 0.000539565 -0.000480145 7 1 -0.000098064 -0.000071694 0.000112313 8 1 -0.000143305 0.000035945 -0.000016092 9 1 -0.000013081 0.000006660 0.000013202 10 6 -0.000627296 -0.000303204 0.000928696 11 6 -0.000612285 -0.000408148 0.000911664 12 1 0.000063324 0.000076265 -0.000074594 13 1 -0.000079419 0.000066588 -0.000053937 14 1 -0.000067133 -0.000042963 0.000095801 15 16 0.001619013 -0.000396845 0.001679871 16 8 0.001285022 -0.000199306 0.000070772 17 8 -0.000842649 -0.001334671 -0.002069528 18 1 -0.000065886 -0.000033559 0.000108348 19 1 -0.000089567 -0.000123399 0.000138338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069528 RMS 0.000597446 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017034481 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30461 NET REACTION COORDINATE UP TO THIS POINT = 5.17628 # 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 0.135773 -1.267019 1.570242 2 6 0 0.419383 0.158701 1.238975 3 6 0 -0.801204 0.837559 0.665370 4 6 0 -1.442231 0.041459 -0.410648 5 6 0 -0.688456 -1.254057 -0.695873 6 6 0 -0.446963 -1.992981 0.602798 7 1 0 -0.701334 2.622636 1.827373 8 1 0 0.406837 -1.637165 2.551565 9 1 0 0.881528 0.728037 2.064859 10 6 0 -1.200988 2.048980 1.060669 11 6 0 -2.520264 0.401229 -1.108231 12 1 0 -1.129207 -1.872547 -1.503054 13 1 0 -0.724081 -3.034142 0.671862 14 1 0 -2.943056 -0.195446 -1.904407 15 16 0 1.588882 0.086162 -0.234016 16 8 0 0.607630 -0.888697 -1.223988 17 8 0 1.713584 1.454677 -0.715670 18 1 0 -2.049431 2.564468 0.633651 19 1 0 -3.056430 1.326213 -0.941441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490922 0.000000 3 C 2.475069 1.509869 0.000000 4 C 2.850637 2.490101 1.484084 0.000000 5 C 2.411390 2.639475 2.498110 1.525743 0.000000 6 C 1.342591 2.405205 2.853307 2.481245 1.513563 7 H 3.987013 2.770053 2.132304 3.495731 4.625547 8 H 1.083272 2.224452 3.337867 3.874472 3.448521 9 H 2.186559 1.104448 2.191381 3.464011 3.743686 10 C 3.611432 2.496107 1.335526 2.500622 3.776001 11 C 4.124536 3.769578 2.508228 1.333496 2.503104 12 H 3.378163 3.747375 3.486305 2.225927 1.108301 13 H 2.160824 3.438513 3.872475 3.338695 2.245143 14 H 4.764519 4.616520 3.501197 2.130708 2.768471 15 S 2.682903 1.882204 2.661955 3.036584 2.682493 16 O 2.858933 2.683033 2.921377 2.393458 1.446455 17 O 3.888767 2.678646 2.934665 3.471223 3.620418 18 H 4.509170 3.499882 2.131030 2.797289 4.266266 19 H 4.819083 4.265978 2.811880 2.130252 3.510755 6 7 8 9 10 6 C 0.000000 7 H 4.782071 0.000000 8 H 2.157145 4.460762 0.000000 9 H 3.362506 2.480192 2.460974 0.000000 10 C 4.137107 1.080079 4.289002 2.662735 0.000000 11 C 3.599783 4.106205 5.110487 4.663420 3.026499 12 H 2.216883 5.610836 4.342208 4.851401 4.685744 13 H 1.079621 5.773635 2.600732 4.321158 5.120229 14 H 3.968336 5.185854 5.758126 5.588857 4.106571 15 S 3.027830 3.991004 3.482319 2.489414 3.648594 16 O 2.380915 4.832561 3.854261 3.674964 4.137717 17 O 4.276992 3.696352 4.684218 2.991933 3.464578 18 H 4.831066 1.801588 5.231192 3.743174 1.080707 19 H 4.495669 3.859212 5.742553 4.990307 2.823739 11 12 13 14 15 11 C 0.000000 12 H 2.694621 0.000000 13 H 4.265768 2.498737 0.000000 14 H 1.081050 2.502758 4.429357 0.000000 15 S 4.212909 3.582597 3.988322 4.838178 0.000000 16 O 3.385413 2.015549 3.157632 3.681159 1.700956 17 O 4.380562 4.446555 5.293104 5.081367 1.456151 18 H 2.816991 5.009932 5.753473 3.854533 4.486889 19 H 1.082076 3.776462 5.201470 1.804329 4.859743 16 17 18 19 16 O 0.000000 17 O 2.640629 0.000000 18 H 4.736575 4.148805 0.000000 19 H 4.290803 4.777081 2.242373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496244 1.1355974 0.9694841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9826289676 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000807 -0.000042 0.000514 Rot= 1.000000 -0.000170 -0.000049 -0.000074 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) = -0.320721088414E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-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 -0.000527473 0.000212523 -0.000127277 2 6 -0.000001691 0.000164110 -0.000038057 3 6 -0.000012040 0.000345061 -0.000015126 4 6 0.000080030 0.000383740 -0.000324903 5 6 0.000384544 0.000409344 -0.000441969 6 6 -0.000347986 0.000352059 -0.000333288 7 1 -0.000079249 -0.000060169 0.000072180 8 1 -0.000097186 0.000026736 -0.000020966 9 1 -0.000009764 0.000001901 0.000007101 10 6 -0.000495000 -0.000276189 0.000652634 11 6 -0.000357957 -0.000261804 0.000682928 12 1 0.000046091 0.000056293 -0.000049287 13 1 -0.000058253 0.000047129 -0.000037661 14 1 -0.000043340 -0.000023746 0.000068981 15 16 0.001040602 -0.000031585 0.000978395 16 8 0.000902922 -0.000261370 0.000172108 17 8 -0.000330906 -0.000952343 -0.001422637 18 1 -0.000051108 -0.000031838 0.000075645 19 1 -0.000042238 -0.000099851 0.000101200 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422637 RMS 0.000399510 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024184752 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30477 NET REACTION COORDINATE UP TO THIS POINT = 5.48105 # 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 0.126909 -1.263147 1.567896 2 6 0 0.419319 0.161896 1.237955 3 6 0 -0.801015 0.841497 0.664720 4 6 0 -1.438361 0.046773 -0.414648 5 6 0 -0.682379 -1.247245 -0.703354 6 6 0 -0.453416 -1.987135 0.597499 7 1 0 -0.717317 2.614272 1.846636 8 1 0 0.388928 -1.633496 2.551528 9 1 0 0.879902 0.728760 2.066417 10 6 0 -1.211036 2.045219 1.072754 11 6 0 -2.528288 0.397328 -1.098229 12 1 0 -1.121347 -1.862517 -1.514046 13 1 0 -0.736911 -3.026575 0.665558 14 1 0 -2.953405 -0.200375 -1.892374 15 16 0 1.595416 0.084985 -0.227846 16 8 0 0.619366 -0.892409 -1.221491 17 8 0 1.711330 1.445212 -0.734719 18 1 0 -2.062607 2.558869 0.649758 19 1 0 -3.072521 1.315743 -0.921494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491680 0.000000 3 C 2.471091 1.509858 0.000000 4 C 2.845424 2.489041 1.484194 0.000000 5 C 2.411177 2.639715 2.499708 1.526218 0.000000 6 C 1.342612 2.406280 2.850702 2.476154 1.513961 7 H 3.978038 2.770665 2.132290 3.496479 4.627632 8 H 1.083211 2.224821 3.331906 3.867879 3.448354 9 H 2.187056 1.104455 2.191562 3.463399 3.743921 10 C 3.602853 2.496449 1.335499 2.501566 3.778142 11 C 4.112842 3.768498 2.507738 1.333459 2.503583 12 H 3.378720 3.747720 3.487309 2.225885 1.108366 13 H 2.161036 3.439600 3.868603 3.332318 2.245642 14 H 4.753029 4.615785 3.501001 2.130755 2.768983 15 S 2.683032 1.880875 2.666808 3.039763 2.681286 16 O 2.856683 2.683366 2.929455 2.401520 1.445308 17 O 3.891996 2.684704 2.938500 3.461016 3.602798 18 H 4.499417 3.500202 2.131010 2.798798 4.268775 19 H 4.804590 4.264684 2.810823 2.130178 3.511306 6 7 8 9 10 6 C 0.000000 7 H 4.775242 0.000000 8 H 2.157043 4.445693 0.000000 9 H 3.363264 2.480840 2.461025 0.000000 10 C 4.130343 1.080033 4.275465 2.663166 0.000000 11 C 3.586956 4.106907 5.094617 4.662681 3.027188 12 H 2.218171 5.612403 4.343072 4.851745 4.687215 13 H 1.079554 5.763201 2.600974 4.321924 5.110156 14 H 3.954987 5.186764 5.742237 5.588342 4.107375 15 S 3.028628 4.006182 3.483347 2.487981 3.662001 16 O 2.378657 4.847364 3.852010 3.675107 4.152540 17 O 4.271058 3.732080 4.693251 3.008478 3.488150 18 H 4.822694 1.801497 5.215618 3.743605 1.080710 19 H 4.480631 3.859496 5.722021 4.989370 2.823878 11 12 13 14 15 11 C 0.000000 12 H 2.694307 0.000000 13 H 4.247716 2.500699 0.000000 14 H 1.081037 2.502456 4.409452 0.000000 15 S 4.226116 3.581602 3.989953 4.852201 0.000000 16 O 3.403872 2.014145 3.155171 3.700498 1.701559 17 O 4.382301 4.424080 5.286921 5.080145 1.456219 18 H 2.818612 5.011654 5.740636 3.856084 4.502379 19 H 1.082086 3.776181 5.179724 1.804276 4.877043 16 17 18 19 16 O 0.000000 17 O 2.625606 0.000000 18 H 4.754563 4.171284 0.000000 19 H 4.312304 4.789246 2.243685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534575 1.1309986 0.9685993 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9492747063 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000854 -0.000051 0.000539 Rot= 1.000000 -0.000181 -0.000050 -0.000081 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) = -0.322588821387E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279145 0.000136767 -0.000079936 2 6 0.000000782 0.000104038 -0.000046798 3 6 -0.000053569 0.000254808 0.000019302 4 6 -0.000031847 0.000242246 -0.000215215 5 6 0.000201130 0.000217635 -0.000224851 6 6 -0.000219513 0.000207304 -0.000174932 7 1 -0.000054613 -0.000050588 0.000033239 8 1 -0.000052098 0.000021097 -0.000019664 9 1 -0.000004466 0.000002441 -0.000000472 10 6 -0.000324270 -0.000258139 0.000387875 11 6 -0.000131277 -0.000143098 0.000405385 12 1 0.000028711 0.000033876 -0.000022464 13 1 -0.000034697 0.000033182 -0.000019632 14 1 -0.000019802 -0.000010631 0.000040613 15 16 0.000566246 0.000105351 0.000409428 16 8 0.000470074 -0.000193926 0.000147611 17 8 -0.000027660 -0.000596841 -0.000743620 18 1 -0.000031706 -0.000031174 0.000048277 19 1 -0.000002279 -0.000074348 0.000055855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743620 RMS 0.000221432 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039934753 at pt 73 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30467 NET REACTION COORDINATE UP TO THIS POINT = 5.78572 # 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 0.119253 -1.257950 1.565690 2 6 0 0.419671 0.166251 1.235711 3 6 0 -0.801912 0.845160 0.664384 4 6 0 -1.435148 0.051986 -0.418684 5 6 0 -0.677398 -1.240954 -0.709660 6 6 0 -0.460054 -1.980677 0.593705 7 1 0 -0.737903 2.603477 1.868977 8 1 0 0.373618 -1.627683 2.551482 9 1 0 0.879310 0.731509 2.065814 10 6 0 -1.224927 2.039171 1.087471 11 6 0 -2.535193 0.394250 -1.090059 12 1 0 -1.114741 -1.853765 -1.523143 13 1 0 -0.750100 -3.018222 0.661927 14 1 0 -2.962186 -0.204342 -1.882506 15 16 0 1.601772 0.083781 -0.223463 16 8 0 0.629611 -0.896545 -1.218775 17 8 0 1.714292 1.435692 -0.752712 18 1 0 -2.081465 2.549314 0.670254 19 1 0 -3.086362 1.306786 -0.904607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492476 0.000000 3 C 2.466570 1.509833 0.000000 4 C 2.840746 2.488059 1.484302 0.000000 5 C 2.410842 2.639745 2.501074 1.526612 0.000000 6 C 1.342642 2.407362 2.847317 2.471327 1.514328 7 H 3.967028 2.771475 2.132327 3.497092 4.629544 8 H 1.083139 2.225214 3.325352 3.861970 3.448078 9 H 2.187637 1.104471 2.191672 3.462831 3.743955 10 C 3.592564 2.496899 1.335517 2.502319 3.780038 11 C 4.102298 3.767281 2.507120 1.333412 2.503996 12 H 3.379147 3.747821 3.488171 2.225843 1.108405 13 H 2.161278 3.440707 3.863730 3.326137 2.246156 14 H 4.742933 4.614929 3.500698 2.130803 2.769546 15 S 2.683128 1.879722 2.673138 3.043355 2.680658 16 O 2.853827 2.682930 2.937530 2.408960 1.444329 17 O 3.895490 2.690975 2.947571 3.456182 3.589772 18 H 4.487786 3.500630 2.131064 2.800029 4.271030 19 H 4.791263 4.263103 2.809545 2.130058 3.511707 6 7 8 9 10 6 C 0.000000 7 H 4.766339 0.000000 8 H 2.156967 4.427642 0.000000 9 H 3.364068 2.481609 2.461176 0.000000 10 C 4.121652 1.079993 4.259636 2.663634 0.000000 11 C 3.575128 4.106924 5.080376 4.661770 3.027242 12 H 2.219407 5.613866 4.343835 4.851855 4.688539 13 H 1.079481 5.749836 2.601299 4.322772 5.097428 14 H 3.943051 5.186994 5.728328 5.587677 4.107577 15 S 3.029997 4.025078 3.483934 2.486422 3.678631 16 O 2.376509 4.863586 3.849017 3.674430 4.168515 17 O 4.267575 3.774949 4.700997 3.022773 3.519868 18 H 4.812032 1.801396 5.197476 3.744087 1.080728 19 H 4.466524 3.858683 5.703255 4.988075 2.823066 11 12 13 14 15 11 C 0.000000 12 H 2.694219 0.000000 13 H 4.230954 2.502690 0.000000 14 H 1.081022 2.502556 4.391512 0.000000 15 S 4.238143 3.580880 3.992198 4.864684 0.000000 16 O 3.420337 2.012877 3.153118 3.717618 1.701994 17 O 4.388226 4.406531 5.283160 5.082873 1.456168 18 H 2.819374 5.013248 5.724514 3.856797 4.521485 19 H 1.082082 3.776103 5.159248 1.804222 4.892678 16 17 18 19 16 O 0.000000 17 O 2.614016 0.000000 18 H 4.774130 4.203898 0.000000 19 H 4.331492 4.804786 2.243631 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576208 1.1251759 0.9672312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8827516690 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000900 -0.000048 0.000589 Rot= 1.000000 -0.000182 -0.000045 -0.000106 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) = -0.323429870783E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049515 0.000065046 -0.000012865 2 6 0.000001034 0.000053585 -0.000031253 3 6 -0.000095487 0.000227485 0.000066995 4 6 -0.000091834 0.000109590 -0.000090769 5 6 0.000049154 0.000050912 -0.000033477 6 6 -0.000051884 0.000073410 -0.000034903 7 1 -0.000026088 -0.000043772 -0.000007542 8 1 -0.000012126 0.000014253 -0.000013288 9 1 0.000000415 0.000004391 -0.000004249 10 6 -0.000103581 -0.000251727 0.000108527 11 6 0.000051717 -0.000032077 0.000111081 12 1 0.000009894 0.000010514 0.000000093 13 1 -0.000006634 0.000019073 -0.000004827 14 1 0.000001653 -0.000000296 0.000010963 15 16 0.000146017 0.000099361 0.000005354 16 8 0.000066097 -0.000058805 0.000045668 17 8 0.000087580 -0.000266060 -0.000147356 18 1 -0.000000029 -0.000034356 0.000021628 19 1 0.000023616 -0.000040526 0.000010219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266060 RMS 0.000080712 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103772226 at pt 149 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30110 NET REACTION COORDINATE UP TO THIS POINT = 6.08682 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001285 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 0.170254 -1.276712 1.604902 2 6 0 0.209515 0.097165 1.488578 3 6 0 -0.824339 0.802067 0.699055 4 6 0 -1.468762 -0.003377 -0.372091 5 6 0 -0.975776 -1.399103 -0.506261 6 6 0 -0.446331 -2.054380 0.590646 7 1 0 -0.694971 2.654912 1.751940 8 1 0 0.710896 -1.784547 2.404362 9 1 0 0.767498 0.702468 2.203867 10 6 0 -1.163539 2.070677 0.973642 11 6 0 -2.452397 0.449751 -1.161974 12 1 0 -1.260368 -1.942922 -1.408478 13 1 0 -0.364061 -3.136057 0.613520 14 1 0 -2.911048 -0.142043 -1.941176 15 16 0 1.575682 0.126050 -0.427627 16 8 0 0.765884 -0.806030 -1.205590 17 8 0 1.838004 1.513729 -0.615154 18 1 0 -1.924424 2.616665 0.436176 19 1 0 -2.866957 1.445594 -1.086682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379352 0.000000 3 C 2.476105 1.479557 0.000000 4 C 2.866401 2.507750 1.487069 0.000000 5 C 2.405280 2.760999 2.514134 1.486300 0.000000 6 C 1.419034 2.421892 2.883389 2.485728 1.383078 7 H 4.028388 2.725716 2.135027 3.489522 4.649018 8 H 1.090562 2.151949 3.457686 3.953753 3.386023 9 H 2.152351 1.090585 2.192790 3.483480 3.847129 10 C 3.658211 2.458696 1.341577 2.491156 3.776870 11 C 4.185042 3.772998 2.497624 1.340440 2.455327 12 H 3.401614 3.836072 3.488091 2.208928 1.091205 13 H 2.173819 3.398299 3.965853 3.464892 2.155252 14 H 4.832863 4.643096 3.495213 2.135754 2.717436 15 S 2.841503 2.353527 2.736149 3.047699 2.973586 16 O 2.911216 2.895488 2.956764 2.516468 1.968293 17 O 3.936572 3.014020 3.053142 3.646284 4.051395 18 H 4.572962 3.465418 2.138237 2.779486 4.232554 19 H 4.886740 4.232601 2.788418 2.136612 3.464933 6 7 8 9 10 6 C 0.000000 7 H 4.856733 0.000000 8 H 2.168305 4.702225 0.000000 9 H 3.417027 2.480946 2.495726 0.000000 10 C 4.204423 1.080108 4.519206 2.667274 0.000000 11 C 3.656043 4.054895 5.264718 4.664813 2.974797 12 H 2.161384 5.607852 4.295196 4.915218 4.668282 13 H 1.085042 5.911076 2.487815 4.306263 5.280050 14 H 4.017709 5.135471 5.890670 5.605915 4.055377 15 S 3.143197 4.037514 3.523974 2.812504 3.639844 16 O 2.500861 4.781130 3.740625 3.728266 4.092331 17 O 4.404945 3.649849 4.611558 3.122660 3.441471 18 H 4.901763 1.801180 5.494482 3.746375 1.079777 19 H 4.574132 3.773294 5.951658 4.958752 2.745414 11 12 13 14 15 11 C 0.000000 12 H 2.684508 0.000000 13 H 4.513484 2.513048 0.000000 14 H 1.080619 2.500335 4.688042 0.000000 15 S 4.107246 3.644982 3.935470 4.742726 0.000000 16 O 3.454883 2.332249 3.164642 3.808122 1.459374 17 O 4.454054 4.709321 5.289540 5.201289 1.424651 18 H 2.743785 4.963220 5.963219 3.773023 4.381787 19 H 1.081311 3.763871 5.490601 1.803523 4.681089 16 17 18 19 16 O 0.000000 17 O 2.622849 0.000000 18 H 4.652740 4.059264 0.000000 19 H 4.275685 4.729021 2.139830 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931393 1.0958645 0.9333609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2219150784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= 0.010000 -0.000687 -0.005709 Rot= 1.000000 0.000136 0.000189 -0.000392 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.917616193618E-02 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120551 -0.000051407 0.000397070 2 6 -0.002213184 0.000027802 0.002516012 3 6 -0.000184245 -0.000200673 0.000164213 4 6 -0.000421198 -0.000421705 0.000263180 5 6 -0.004094942 -0.001289989 0.001786684 6 6 -0.000357129 -0.000390454 0.000030784 7 1 -0.000014949 -0.000008503 0.000004923 8 1 0.000107602 -0.000003800 -0.000158683 9 1 -0.000141250 0.000001373 0.000143489 10 6 0.000130078 -0.000054433 -0.000194820 11 6 0.000223338 0.000200869 -0.000057415 12 1 -0.000368211 -0.000109706 0.000152440 13 1 0.000175669 0.000068616 -0.000055161 14 1 -0.000031637 0.000006586 0.000038061 15 16 0.002271448 0.001000712 -0.002723490 16 8 0.004022986 0.000942738 -0.002278611 17 8 0.000604875 0.000220348 0.000125595 18 1 0.000055105 0.000015040 -0.000063803 19 1 0.000115089 0.000046587 -0.000090469 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094942 RMS 0.001112775 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 = 0.000006685 at pt 18 Maximum DWI gradient std dev = 0.038864604 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30500 NET REACTION COORDINATE UP TO THIS POINT = 0.30500 # 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 0.171250 -1.274424 1.607540 2 6 0 0.196245 0.094922 1.503639 3 6 0 -0.825835 0.800741 0.700046 4 6 0 -1.471049 -0.005650 -0.370121 5 6 0 -0.999340 -1.408154 -0.493666 6 6 0 -0.449558 -2.055826 0.588501 7 1 0 -0.695815 2.654607 1.751831 8 1 0 0.721276 -1.787396 2.397099 9 1 0 0.758511 0.702856 2.213422 10 6 0 -1.162872 2.070612 0.972346 11 6 0 -2.451338 0.451205 -1.162605 12 1 0 -1.282118 -1.948785 -1.397929 13 1 0 -0.351209 -3.136562 0.610139 14 1 0 -2.913210 -0.141349 -1.939322 15 16 0 1.580313 0.127584 -0.434224 16 8 0 0.784610 -0.800711 -1.214855 17 8 0 1.840807 1.515018 -0.614616 18 1 0 -1.920590 2.617922 0.431453 19 1 0 -2.859241 1.449955 -1.092866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373510 0.000000 3 C 2.474679 1.479388 0.000000 4 C 2.866719 2.510171 1.487221 0.000000 5 C 2.408989 2.770899 2.516797 1.484854 0.000000 6 C 1.426335 2.424923 2.883401 2.483067 1.375799 7 H 4.026153 2.722013 2.135410 3.490076 4.651925 8 H 1.090446 2.148733 3.460058 3.954544 3.385390 9 H 2.149792 1.090651 2.193180 3.485342 3.856776 10 C 3.656859 2.456180 1.341757 2.491596 3.778590 11 C 4.186820 3.774319 2.496778 1.340788 2.452141 12 H 3.405861 3.844658 3.488494 2.206323 1.090843 13 H 2.176082 3.397137 3.966827 3.466636 2.150780 14 H 4.835079 4.645268 3.494415 2.135565 2.712493 15 S 2.849541 2.381601 2.743949 3.054942 3.002771 16 O 2.926863 2.922078 2.970695 2.536474 2.017815 17 O 3.937814 3.034511 3.057696 3.652479 4.077498 18 H 4.572672 3.463538 2.138405 2.779880 4.232473 19 H 4.888590 4.232487 2.787607 2.137340 3.462234 6 7 8 9 10 6 C 0.000000 7 H 4.858205 0.000000 8 H 2.171159 4.707007 0.000000 9 H 3.422006 2.477390 2.497295 0.000000 10 C 4.205192 1.080180 4.523733 2.665096 0.000000 11 C 3.654955 4.053489 5.267666 4.665192 2.973321 12 H 2.156507 5.608561 4.294400 4.923132 4.667759 13 H 1.085418 5.912686 2.482680 4.306173 5.282485 14 H 4.015556 5.134085 5.892666 5.607094 4.053920 15 S 3.151765 4.042949 3.524413 2.831312 3.644017 16 O 2.520035 4.788748 3.744833 3.743592 4.101345 17 O 4.409556 3.651463 4.607572 3.135087 3.442269 18 H 4.902297 1.801337 5.500004 3.744392 1.079931 19 H 4.574283 3.771459 5.956543 4.957603 2.743718 11 12 13 14 15 11 C 0.000000 12 H 2.680001 0.000000 13 H 4.519429 2.511921 0.000000 14 H 1.080619 2.494071 4.694135 0.000000 15 S 4.109681 3.665181 3.933970 4.746514 0.000000 16 O 3.470070 2.371277 3.174412 3.825374 1.450607 17 O 4.455838 4.729077 5.286034 5.205677 1.423155 18 H 2.741783 4.960756 5.967325 3.770868 4.382636 19 H 1.081088 3.759231 5.497872 1.803234 4.678901 16 17 18 19 16 O 0.000000 17 O 2.615041 0.000000 18 H 4.659988 4.056940 0.000000 19 H 4.284628 4.724766 2.137466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2900796 1.0894034 0.9297099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8262505600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= 0.000012 -0.000031 -0.000004 Rot= 1.000000 0.000009 -0.000028 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.827754030985E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000166508 0.000109432 0.000587663 2 6 -0.003547985 -0.000276451 0.003937241 3 6 -0.000457043 -0.000385400 0.000373080 4 6 -0.000790226 -0.000663101 0.000567921 5 6 -0.006250480 -0.002116903 0.003074524 6 6 -0.000614663 -0.000482480 -0.000071355 7 1 -0.000022096 -0.000009555 -0.000003347 8 1 0.000193632 -0.000033181 -0.000194278 9 1 -0.000244800 0.000004307 0.000249906 10 6 0.000189478 -0.000032553 -0.000381010 11 6 0.000337236 0.000402840 -0.000157491 12 1 -0.000584840 -0.000175577 0.000251520 13 1 0.000264017 0.000050232 -0.000076376 14 1 -0.000051704 0.000020706 0.000049470 15 16 0.003615881 0.001435370 -0.004567456 16 8 0.006456178 0.001534963 -0.003603948 17 8 0.001042736 0.000501046 0.000229128 18 1 0.000101341 0.000028854 -0.000113541 19 1 0.000196830 0.000087450 -0.000151652 ------------------------------------------------------------------- Cartesian Forces: Max 0.006456178 RMS 0.001775874 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025476246 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30498 NET REACTION COORDINATE UP TO THIS POINT = 0.60998 # 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 0.172109 -1.272899 1.610051 2 6 0 0.182801 0.092804 1.518423 3 6 0 -0.827967 0.799157 0.701594 4 6 0 -1.474112 -0.008101 -0.367605 5 6 0 -1.022329 -1.416616 -0.481267 6 6 0 -0.452406 -2.057380 0.587169 7 1 0 -0.696664 2.654412 1.751427 8 1 0 0.730926 -1.790010 2.390542 9 1 0 0.747387 0.702851 2.224633 10 6 0 -1.162188 2.070624 0.970783 11 6 0 -2.450181 0.452907 -1.163395 12 1 0 -1.306946 -1.955644 -1.385654 13 1 0 -0.339648 -3.137104 0.607115 14 1 0 -2.915519 -0.140266 -1.937571 15 16 0 1.585387 0.129413 -0.440900 16 8 0 0.803008 -0.796231 -1.224922 17 8 0 1.843899 1.516744 -0.613936 18 1 0 -1.916043 2.619515 0.425864 19 1 0 -2.850492 1.454929 -1.099811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368815 0.000000 3 C 2.473633 1.479120 0.000000 4 C 2.867208 2.512498 1.487399 0.000000 5 C 2.412664 2.780189 2.519243 1.483556 0.000000 6 C 1.432381 2.427759 2.883391 2.480931 1.370017 7 H 4.024739 2.718379 2.135735 3.490516 4.654487 8 H 1.090343 2.146165 3.462149 3.955347 3.385354 9 H 2.147614 1.090710 2.193323 3.487150 3.865997 10 C 3.656249 2.453707 1.341937 2.491923 3.780060 11 C 4.188891 3.775502 2.495927 1.341089 2.449321 12 H 3.409984 3.853460 3.489263 2.203926 1.090630 13 H 2.177851 3.396431 3.967560 3.468104 2.147256 14 H 4.837553 4.647344 3.493649 2.135395 2.708146 15 S 2.858362 2.409882 2.752839 3.063465 3.031835 16 O 2.943181 2.949742 2.986102 2.557620 2.066339 17 O 3.939937 3.055127 3.063400 3.659923 4.103348 18 H 4.573135 3.461661 2.138607 2.780156 4.232253 19 H 4.890859 4.232186 2.786701 2.137990 3.459847 6 7 8 9 10 6 C 0.000000 7 H 4.859645 0.000000 8 H 2.173457 4.711621 0.000000 9 H 3.426320 2.473419 2.498430 0.000000 10 C 4.206111 1.080244 4.528144 2.662597 0.000000 11 C 3.654740 4.051868 5.270730 4.665367 2.971641 12 H 2.152353 5.609487 4.294184 4.931740 4.667396 13 H 1.085779 5.914269 2.478185 4.306189 5.284814 14 H 4.014544 5.132471 5.894979 5.608179 4.052250 15 S 3.160948 4.048416 3.525813 2.852392 3.648331 16 O 2.539732 4.797354 3.750250 3.761618 4.111201 17 O 4.414752 3.652902 4.604370 3.149958 3.443063 18 H 4.903224 1.801450 5.505481 3.742063 1.080054 19 H 4.575263 3.769256 5.961438 4.956035 2.741680 11 12 13 14 15 11 C 0.000000 12 H 2.675351 0.000000 13 H 4.525178 2.510507 0.000000 14 H 1.080621 2.487511 4.700168 0.000000 15 S 4.112476 3.688579 3.933730 4.750884 0.000000 16 O 3.485308 2.412879 3.184605 3.842604 1.443476 17 O 4.457890 4.751932 5.283668 5.210543 1.421779 18 H 2.739569 4.958294 5.971310 3.768444 4.383138 19 H 1.080897 3.754497 5.504970 1.802975 4.676342 16 17 18 19 16 O 0.000000 17 O 2.608948 0.000000 18 H 4.667511 4.053943 0.000000 19 H 4.293185 4.719873 2.134746 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867425 1.0826449 0.9257698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4043420882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000048 -0.000031 0.000023 Rot= 1.000000 0.000018 -0.000020 0.000019 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) = 0.707639179859E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 0.000177856 0.000042793 0.000679870 2 6 -0.004267906 -0.000444017 0.004577587 3 6 -0.000787805 -0.000548951 0.000632934 4 6 -0.001189291 -0.000827172 0.000880504 5 6 -0.007168981 -0.002407533 0.003708184 6 6 -0.000675116 -0.000560894 0.000026774 7 1 -0.000024673 -0.000006055 -0.000015610 8 1 0.000219753 -0.000042570 -0.000192785 9 1 -0.000344281 -0.000005010 0.000337233 10 6 0.000224237 0.000002932 -0.000551774 11 6 0.000419640 0.000577645 -0.000255753 12 1 -0.000750931 -0.000220947 0.000349357 13 1 0.000276382 0.000037261 -0.000078500 14 1 -0.000063693 0.000037907 0.000051040 15 16 0.004606337 0.001855392 -0.005563301 16 8 0.007569053 0.001532334 -0.004560095 17 8 0.001376387 0.000812692 0.000333133 18 1 0.000141258 0.000043213 -0.000159171 19 1 0.000261774 0.000120980 -0.000199626 ------------------------------------------------------------------- Cartesian Forces: Max 0.007569053 RMS 0.002122264 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 = 0.000003913 at pt 67 Maximum DWI gradient std dev = 0.014398932 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91500 # 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 0.172845 -1.272099 1.612451 2 6 0 0.169225 0.090686 1.532809 3 6 0 -0.830881 0.797279 0.703797 4 6 0 -1.478054 -0.010726 -0.364449 5 6 0 -1.044500 -1.424445 -0.469014 6 6 0 -0.454886 -2.059035 0.586603 7 1 0 -0.697423 2.654432 1.750567 8 1 0 0.739732 -1.792376 2.384838 9 1 0 0.734083 0.702381 2.237442 10 6 0 -1.161484 2.070742 0.968904 11 6 0 -2.448907 0.454894 -1.164380 12 1 0 -1.334540 -1.963355 -1.371612 13 1 0 -0.329608 -3.137736 0.604534 14 1 0 -2.917837 -0.138666 -1.936092 15 16 0 1.590879 0.131519 -0.447700 16 8 0 0.821027 -0.792598 -1.235724 17 8 0 1.847319 1.518934 -0.613087 18 1 0 -1.910738 2.621458 0.419306 19 1 0 -2.840671 1.460530 -1.107512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365115 0.000000 3 C 2.472943 1.478766 0.000000 4 C 2.867868 2.514638 1.487567 0.000000 5 C 2.416120 2.788556 2.521344 1.482399 0.000000 6 C 1.437247 2.430251 2.883338 2.479303 1.365531 7 H 4.024188 2.715012 2.136013 3.490808 4.656634 8 H 1.090243 2.144144 3.463963 3.956189 3.385754 9 H 2.145734 1.090753 2.193213 3.488826 3.874487 10 C 3.656388 2.451407 1.342121 2.492098 3.781220 11 C 4.191286 3.776519 2.495059 1.341360 2.447000 12 H 3.413895 3.862131 3.490286 2.201757 1.090519 13 H 2.179210 3.396062 3.968057 3.469302 2.144515 14 H 4.840366 4.649283 3.492906 2.135276 2.704614 15 S 2.867959 2.438275 2.762988 3.073356 3.060507 16 O 2.960095 2.978223 3.003040 2.579965 2.113591 17 O 3.942937 3.075835 3.070460 3.668758 4.128784 18 H 4.574353 3.459905 2.138844 2.780266 4.231880 19 H 4.893541 4.231695 2.785677 2.138565 3.457889 6 7 8 9 10 6 C 0.000000 7 H 4.861111 0.000000 8 H 2.175286 4.716123 0.000000 9 H 3.429918 2.469161 2.499114 0.000000 10 C 4.207195 1.080298 4.532458 2.659845 0.000000 11 C 3.655394 4.050010 5.273954 4.665305 2.969735 12 H 2.148849 5.610514 4.294503 4.940711 4.667108 13 H 1.086100 5.915901 2.474463 4.306313 5.287063 14 H 4.014715 5.130602 5.897712 5.609123 4.050340 15 S 3.170720 4.053861 3.528328 2.875755 3.652787 16 O 2.559823 4.806832 3.756945 3.782248 4.121826 17 O 4.420550 3.654028 4.602073 3.167264 3.443847 18 H 4.904540 1.801521 5.510920 3.739459 1.080152 19 H 4.577044 3.766633 5.966339 4.954026 2.739257 11 12 13 14 15 11 C 0.000000 12 H 2.670709 0.000000 13 H 4.530726 2.508827 0.000000 14 H 1.080623 2.480919 4.706181 0.000000 15 S 4.115589 3.714860 3.934907 4.755716 0.000000 16 O 3.500543 2.456747 3.195337 3.859696 1.437931 17 O 4.460232 4.777648 5.282631 5.215812 1.420575 18 H 2.737094 4.955795 5.975166 3.765691 4.383243 19 H 1.080748 3.749823 5.511860 1.802755 4.673356 16 17 18 19 16 O 0.000000 17 O 2.604637 0.000000 18 H 4.675195 4.050234 0.000000 19 H 4.301286 4.714352 2.131596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2831558 1.0756277 0.9215527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9586050368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000105 -0.000028 0.000048 Rot= 1.000000 0.000029 -0.000011 0.000033 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) = 0.573499215733E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 0.000164154 -0.000072841 0.000700879 2 6 -0.004551411 -0.000574383 0.004709808 3 6 -0.001109219 -0.000672783 0.000885914 4 6 -0.001541177 -0.000916080 0.001148305 5 6 -0.007278482 -0.002404804 0.003956550 6 6 -0.000654022 -0.000593396 0.000161702 7 1 -0.000021669 0.000001397 -0.000031809 8 1 0.000215674 -0.000043667 -0.000171629 9 1 -0.000418627 -0.000018831 0.000395207 10 6 0.000242029 0.000041460 -0.000692972 11 6 0.000479663 0.000708857 -0.000339811 12 1 -0.000847667 -0.000243587 0.000425758 13 1 0.000251181 0.000023731 -0.000070063 14 1 -0.000064525 0.000056307 0.000042627 15 16 0.005163763 0.002126860 -0.006062190 16 8 0.007893408 0.001331731 -0.005063486 17 8 0.001600309 0.001057456 0.000427672 18 1 0.000170664 0.000052782 -0.000193547 19 1 0.000305953 0.000139789 -0.000228915 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893408 RMS 0.002257780 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 = 0.000002579 at pt 45 Maximum DWI gradient std dev = 0.009815708 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22003 # 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 0.173464 -1.271894 1.614753 2 6 0 0.155593 0.088466 1.546730 3 6 0 -0.834596 0.795125 0.706658 4 6 0 -1.482843 -0.013491 -0.360663 5 6 0 -1.065742 -1.431678 -0.456852 6 6 0 -0.457077 -2.060762 0.586668 7 1 0 -0.697976 2.654745 1.749131 8 1 0 0.747727 -1.794520 2.379942 9 1 0 0.718929 0.701436 2.251529 10 6 0 -1.160753 2.070966 0.966713 11 6 0 -2.447502 0.457133 -1.165562 12 1 0 -1.364175 -1.971659 -1.356020 13 1 0 -0.321050 -3.138480 0.602398 14 1 0 -2.919960 -0.136503 -1.935055 15 16 0 1.596690 0.133845 -0.454671 16 8 0 0.838703 -0.789658 -1.247031 17 8 0 1.851047 1.521506 -0.612058 18 1 0 -1.904781 2.623661 0.411870 19 1 0 -2.829947 1.466603 -1.115788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362177 0.000000 3 C 2.472527 1.478365 0.000000 4 C 2.868658 2.516549 1.487702 0.000000 5 C 2.419237 2.795861 2.523060 1.481378 0.000000 6 C 1.441129 2.432337 2.883229 2.478095 1.362041 7 H 4.024421 2.712072 2.136259 3.490950 4.658376 8 H 1.090152 2.142546 3.465529 3.957073 3.386403 9 H 2.144072 1.090788 2.192908 3.490339 3.882081 10 C 3.657158 2.449387 1.342303 2.492113 3.782073 11 C 4.193941 3.777373 2.494175 1.341609 2.445227 12 H 3.417528 3.870371 3.491445 2.199827 1.090479 13 H 2.180264 3.395900 3.968356 3.470275 2.142370 14 H 4.843503 4.651072 3.492180 2.135216 2.701978 15 S 2.878227 2.466663 2.774369 3.084488 3.088594 16 O 2.977399 3.007132 3.021319 2.603393 2.159510 17 O 3.946650 3.096535 3.078850 3.678890 4.153678 18 H 4.576175 3.458361 2.139098 2.780181 4.231363 19 H 4.896499 4.231042 2.784532 2.139061 3.456392 6 7 8 9 10 6 C 0.000000 7 H 4.862649 0.000000 8 H 2.176756 4.720587 0.000000 9 H 3.432854 2.464842 2.499423 0.000000 10 C 4.208417 1.080342 4.536684 2.656986 0.000000 11 C 3.656760 4.047934 5.277312 4.665027 2.967621 12 H 2.145881 5.611541 4.295221 4.949663 4.666828 13 H 1.086383 5.917646 2.471472 4.306523 5.289249 14 H 4.015925 5.128499 5.900860 5.609914 4.048207 15 S 3.180982 4.059208 3.531906 2.901058 3.657357 16 O 2.580156 4.816875 3.764699 3.804948 4.132996 17 O 4.426852 3.654718 4.600587 3.186586 3.444614 18 H 4.906141 1.801558 5.516288 3.736730 1.080231 19 H 4.579430 3.763608 5.971165 4.951649 2.736471 11 12 13 14 15 11 C 0.000000 12 H 2.666252 0.000000 13 H 4.536068 2.506987 0.000000 14 H 1.080620 2.474580 4.712204 0.000000 15 S 4.118903 3.743300 3.937414 4.760750 0.000000 16 O 3.515716 2.502334 3.206615 3.876536 1.433610 17 O 4.462821 4.805552 5.282838 5.221285 1.419531 18 H 2.734352 4.953247 5.978861 3.762599 4.382964 19 H 1.080635 3.745376 5.518471 1.802567 4.669950 16 17 18 19 16 O 0.000000 17 O 2.601828 0.000000 18 H 4.682884 4.045913 0.000000 19 H 4.308936 4.708340 2.128017 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794110 1.0684309 0.9171134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4965846710 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000149 -0.000024 0.000067 Rot= 1.000000 0.000038 -0.000002 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) = 0.435598425435E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 0.000135919 -0.000184175 0.000683096 2 6 -0.004556897 -0.000672233 0.004553480 3 6 -0.001381680 -0.000752931 0.001099926 4 6 -0.001812190 -0.000948129 0.001351049 5 6 -0.006953868 -0.002256682 0.003971660 6 6 -0.000606128 -0.000595957 0.000285500 7 1 -0.000013921 0.000010918 -0.000049653 8 1 0.000197664 -0.000040799 -0.000144983 9 1 -0.000463760 -0.000033518 0.000423195 10 6 0.000250684 0.000074685 -0.000796152 11 6 0.000524633 0.000788553 -0.000403336 12 1 -0.000881861 -0.000246124 0.000476988 13 1 0.000211931 0.000012048 -0.000057682 14 1 -0.000055633 0.000072644 0.000027139 15 16 0.005382133 0.002268321 -0.006251556 16 8 0.007773224 0.001090068 -0.005219402 17 8 0.001731448 0.001210801 0.000506759 18 1 0.000188572 0.000056699 -0.000215006 19 1 0.000329729 0.000145810 -0.000241020 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773224 RMS 0.002265603 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= -0.0004312840 Current lowest Hessian eigenvalue = 0.0000522893 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001593 at pt 45 Maximum DWI gradient std dev = 0.007484500 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30505 NET REACTION COORDINATE UP TO THIS POINT = 1.52509 # 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 0.173964 -1.272161 1.616972 2 6 0 0.141971 0.086095 1.560161 3 6 0 -0.839088 0.792729 0.710150 4 6 0 -1.488411 -0.016363 -0.356288 5 6 0 -1.086061 -1.438374 -0.444743 6 6 0 -0.459070 -2.062542 0.587246 7 1 0 -0.698211 2.655405 1.747043 8 1 0 0.754998 -1.796474 2.375747 9 1 0 0.702341 0.700033 2.266526 10 6 0 -1.159988 2.071288 0.964239 11 6 0 -2.445952 0.459567 -1.166929 12 1 0 -1.395098 -1.980291 -1.339162 13 1 0 -0.313835 -3.139340 0.600671 14 1 0 -2.921682 -0.133792 -1.934604 15 16 0 1.602734 0.136348 -0.461841 16 8 0 0.856086 -0.787253 -1.258660 17 8 0 1.855053 1.524370 -0.610848 18 1 0 -1.898308 2.626023 0.403708 19 1 0 -2.818536 1.472961 -1.124436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359819 0.000000 3 C 2.472320 1.477947 0.000000 4 C 2.869542 2.518218 1.487797 0.000000 5 C 2.421974 2.802091 2.524400 1.480482 0.000000 6 C 1.444219 2.434020 2.883070 2.477226 1.359303 7 H 4.025342 2.709647 2.136483 3.490955 4.659763 8 H 1.090067 2.141273 3.466886 3.957991 3.387167 9 H 2.142580 1.090819 2.192465 3.491672 3.888721 10 C 3.658434 2.447696 1.342480 2.491976 3.782649 11 C 4.196778 3.778075 2.493278 1.341840 2.443980 12 H 3.420838 3.877965 3.492630 2.198127 1.090488 13 H 2.181095 3.395852 3.968506 3.471078 2.140679 14 H 4.846915 4.652709 3.491469 2.135213 2.700208 15 S 2.889073 2.494964 2.786914 3.096714 3.116033 16 O 2.994943 3.036190 3.040751 2.627777 2.204167 17 O 3.950927 3.117140 3.088483 3.690178 4.177989 18 H 4.578445 3.457074 2.139351 2.779895 4.230714 19 H 4.899599 4.230256 2.783278 2.139479 3.455333 6 7 8 9 10 6 C 0.000000 7 H 4.864293 0.000000 8 H 2.177955 4.725073 0.000000 9 H 3.435211 2.460668 2.499450 0.000000 10 C 4.209747 1.080376 4.540828 2.654159 0.000000 11 C 3.658670 4.045681 5.280754 4.664567 2.965338 12 H 2.143354 5.612486 4.296191 4.958264 4.666501 13 H 1.086631 5.919543 2.469127 4.306794 5.291390 14 H 4.017992 5.126204 5.904372 5.610552 4.045891 15 S 3.191666 4.064377 3.536433 2.927872 3.662012 16 O 2.600647 4.827213 3.773283 3.829177 4.144526 17 O 4.433569 3.654866 4.599769 3.207423 3.445358 18 H 4.907926 1.801568 5.521545 3.734020 1.080298 19 H 4.582218 3.760232 5.975838 4.949002 2.733376 11 12 13 14 15 11 C 0.000000 12 H 2.662117 0.000000 13 H 4.541197 2.505091 0.000000 14 H 1.080610 2.468717 4.718241 0.000000 15 S 4.122314 3.773175 3.941104 4.765746 0.000000 16 O 3.530783 2.549049 3.218407 3.892998 1.430190 17 O 4.465610 4.834933 5.284131 5.226760 1.418617 18 H 2.731363 4.950651 5.982371 3.759199 4.382345 19 H 1.080552 3.741288 5.524749 1.802406 4.666176 16 17 18 19 16 O 0.000000 17 O 2.600230 0.000000 18 H 4.690481 4.041124 0.000000 19 H 4.316182 4.702005 2.124052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2755868 1.0611159 0.9125001 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0245577802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000179 -0.000020 0.000079 Rot= 1.000000 0.000046 0.000006 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) = 0.299979986801E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098115 -0.000267003 0.000646931 2 6 -0.004396411 -0.000738812 0.004253717 3 6 -0.001585789 -0.000791259 0.001259647 4 6 -0.001993846 -0.000939877 0.001484590 5 6 -0.006436376 -0.002053123 0.003854142 6 6 -0.000562845 -0.000579738 0.000379472 7 1 -0.000003151 0.000020421 -0.000066681 8 1 0.000175345 -0.000036363 -0.000119971 9 1 -0.000482027 -0.000046574 0.000426522 10 6 0.000254528 0.000097709 -0.000857986 11 6 0.000557486 0.000816890 -0.000444150 12 1 -0.000868667 -0.000234501 0.000503776 13 1 0.000171564 0.000003056 -0.000045261 14 1 -0.000040110 0.000084560 0.000008356 15 16 0.005364791 0.002311383 -0.006242856 16 8 0.007425595 0.000875827 -0.005142812 17 8 0.001789517 0.001279967 0.000566339 18 1 0.000196022 0.000055617 -0.000224182 19 1 0.000336258 0.000141822 -0.000239594 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425595 RMS 0.002200497 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005971497 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 1.83016 # 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 0.174328 -1.272788 1.619125 2 6 0 0.128412 0.083558 1.573109 3 6 0 -0.844294 0.790135 0.714219 4 6 0 -1.494670 -0.019315 -0.351382 5 6 0 -1.105532 -1.444608 -0.432668 6 6 0 -0.460963 -2.064362 0.588239 7 1 0 -0.698034 2.656424 1.744282 8 1 0 0.761651 -1.798266 2.372118 9 1 0 0.684736 0.698211 2.282087 10 6 0 -1.159181 2.071692 0.961531 11 6 0 -2.444253 0.462123 -1.168461 12 1 0 -1.426651 -1.989029 -1.321336 13 1 0 -0.307786 -3.140305 0.599303 14 1 0 -2.922840 -0.130611 -1.934819 15 16 0 1.608948 0.138994 -0.469216 16 8 0 0.873238 -0.785246 -1.270483 17 8 0 1.859307 1.527445 -0.609465 18 1 0 -1.891468 2.628444 0.395006 19 1 0 -2.806657 1.479417 -1.133274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357903 0.000000 3 C 2.472265 1.477532 0.000000 4 C 2.870479 2.519652 1.487853 0.000000 5 C 2.424339 2.807321 2.525405 1.479695 0.000000 6 C 1.446689 2.435342 2.882874 2.476622 1.357135 7 H 4.026833 2.707757 2.136692 3.490847 4.660861 8 H 1.089988 2.140250 3.468069 3.958927 3.387960 9 H 2.141231 1.090845 2.191938 3.492824 3.894436 10 C 3.660085 2.446345 1.342649 2.491707 3.782993 11 C 4.199704 3.778640 2.492378 1.342053 2.443192 12 H 3.423806 3.884798 3.493763 2.196636 1.090524 13 H 2.181764 3.395860 3.968552 3.471754 2.139334 14 H 4.850519 4.654199 3.490778 2.135258 2.699195 15 S 2.900419 2.523123 2.800518 3.109886 3.142855 16 O 3.012641 3.065225 3.061174 2.652996 2.247716 17 O 3.955638 3.137584 3.099230 3.702463 4.201741 18 H 4.581003 3.456051 2.139591 2.779419 4.229952 19 H 4.902714 4.229369 2.781943 2.139827 3.454648 6 7 8 9 10 6 C 0.000000 7 H 4.866051 0.000000 8 H 2.178948 4.729600 0.000000 9 H 3.437085 2.456804 2.499283 0.000000 10 C 4.211152 1.080401 4.544879 2.651481 0.000000 11 C 3.660950 4.043304 5.284210 4.663968 2.962936 12 H 2.141193 5.613299 4.297285 4.966274 4.666099 13 H 1.086849 5.921599 2.467315 4.307095 5.293487 14 H 4.020703 5.123779 5.908151 5.611047 4.043448 15 S 3.202736 4.069299 3.541761 2.955768 3.666729 16 O 2.621274 4.837644 3.782486 3.854469 4.156286 17 O 4.440633 3.654410 4.599460 3.229291 3.446085 18 H 4.909797 1.801559 5.526642 3.731448 1.080355 19 H 4.585221 3.756589 5.980284 4.946191 2.730050 11 12 13 14 15 11 C 0.000000 12 H 2.658389 0.000000 13 H 4.546093 2.503227 0.000000 14 H 1.080594 2.463465 4.724250 0.000000 15 S 4.125747 3.803873 3.945809 4.770512 0.000000 16 O 3.545714 2.596377 3.230669 3.908977 1.427416 17 O 4.468559 4.865169 5.286332 5.232078 1.417796 18 H 2.728176 4.948024 5.985670 3.755555 4.381456 19 H 1.080492 3.737633 5.530642 1.802266 4.662110 16 17 18 19 16 O 0.000000 17 O 2.599580 0.000000 18 H 4.697950 4.036022 0.000000 19 H 4.323096 4.695520 2.119781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717471 1.0537236 0.9077519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5472270047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000196 -0.000016 0.000084 Rot= 1.000000 0.000052 0.000013 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) = 0.170013082152E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052611 -0.000317111 0.000603236 2 6 -0.004143540 -0.000774761 0.003895932 3 6 -0.001717365 -0.000794046 0.001362144 4 6 -0.002092819 -0.000904988 0.001555038 5 6 -0.005862063 -0.001840441 0.003664504 6 6 -0.000537182 -0.000551780 0.000443540 7 1 0.000008681 0.000028216 -0.000080708 8 1 0.000152989 -0.000031427 -0.000099246 9 1 -0.000479100 -0.000056755 0.000412471 10 6 0.000255160 0.000108606 -0.000879683 11 6 0.000578342 0.000799689 -0.000463054 12 1 -0.000824753 -0.000214920 0.000509890 13 1 0.000135299 -0.000003118 -0.000034340 14 1 -0.000021589 0.000090885 -0.000010130 15 16 0.005201081 0.002287159 -0.006101047 16 8 0.006976251 0.000707322 -0.004931310 17 8 0.001793093 0.001285461 0.000604861 18 1 0.000195087 0.000051020 -0.000223056 19 1 0.000329817 0.000130989 -0.000229043 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976251 RMS 0.002096063 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 = 0.000000515 at pt 34 Maximum DWI gradient std dev = 0.005106839 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 2.13524 # 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 0.174530 -1.273680 1.621227 2 6 0 0.114961 0.080871 1.585596 3 6 0 -0.850130 0.787393 0.718797 4 6 0 -1.501521 -0.022319 -0.346016 5 6 0 -1.124270 -1.450452 -0.420614 6 6 0 -0.462857 -2.066206 0.589577 7 1 0 -0.697393 2.657770 1.740888 8 1 0 0.767771 -1.799914 2.368926 9 1 0 0.666488 0.696018 2.297921 10 6 0 -1.158330 2.072154 0.958650 11 6 0 -2.442411 0.464714 -1.170128 12 1 0 -1.458330 -1.997711 -1.302808 13 1 0 -0.302747 -3.141355 0.598247 14 1 0 -2.923339 -0.127085 -1.935712 15 16 0 1.615291 0.141759 -0.476788 16 8 0 0.890228 -0.783522 -1.282428 17 8 0 1.863778 1.530664 -0.607925 18 1 0 -1.884397 2.630841 0.385961 19 1 0 -2.794508 1.485800 -1.142159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356328 0.000000 3 C 2.472313 1.477131 0.000000 4 C 2.871428 2.520870 1.487874 0.000000 5 C 2.426365 2.811676 2.526136 1.479003 0.000000 6 C 1.448676 2.436363 2.882656 2.476213 1.355398 7 H 4.028755 2.706371 2.136892 3.490654 4.661738 8 H 1.089913 2.139420 3.469105 3.959854 3.388728 9 H 2.140011 1.090869 2.191372 3.493805 3.899305 10 C 3.661984 2.445310 1.342806 2.491335 3.783158 11 C 4.202625 3.779087 2.491489 1.342250 2.442771 12 H 3.426432 3.890839 3.494796 2.195334 1.090576 13 H 2.182313 3.395891 3.968529 3.472330 2.138253 14 H 4.854203 4.655548 3.490112 2.135340 2.698791 15 S 2.912203 2.551103 2.815062 3.123866 3.169147 16 O 3.030461 3.094152 3.082455 2.678947 2.290354 17 O 3.960685 3.157815 3.110939 3.715587 4.224994 18 H 4.583704 3.455272 2.139810 2.778784 4.229103 19 H 4.905734 4.228414 2.780564 2.140113 3.454259 6 7 8 9 10 6 C 0.000000 7 H 4.867902 0.000000 8 H 2.179780 4.734140 0.000000 9 H 3.438567 2.453351 2.498995 0.000000 10 C 4.212591 1.080419 4.548808 2.649030 0.000000 11 C 3.663434 4.040866 5.287600 4.663273 2.960477 12 H 2.139341 5.613966 4.298405 4.973558 4.665618 13 H 1.087040 5.923784 2.465923 4.307405 5.295525 14 H 4.023835 5.121293 5.912069 5.611418 4.040946 15 S 3.214178 4.073931 3.547742 2.984366 3.671496 16 O 2.642067 4.848038 3.792155 3.880464 4.168202 17 O 4.448002 3.653339 4.599525 3.251781 3.446811 18 H 4.911668 1.801536 5.531522 3.729095 1.080406 19 H 4.588273 3.752781 5.984436 4.943319 2.726589 11 12 13 14 15 11 C 0.000000 12 H 2.655100 0.000000 13 H 4.550718 2.501460 0.000000 14 H 1.080573 2.458873 4.730145 0.000000 15 S 4.129161 3.834943 3.951380 4.774924 0.000000 16 O 3.560504 2.643935 3.243378 3.924408 1.425103 17 O 4.471643 4.895784 5.289276 5.237141 1.417040 18 H 2.724866 4.945398 5.988733 3.751762 4.380375 19 H 1.080450 3.734438 5.536104 1.802144 4.657843 16 17 18 19 16 O 0.000000 17 O 2.599657 0.000000 18 H 4.705310 4.030759 0.000000 19 H 4.329755 4.689035 2.115318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679418 1.0462760 0.9028972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0677278344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000203 -0.000014 0.000085 Rot= 1.000000 0.000057 0.000019 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) = 0.474449665148E-03 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 0.000000474 -0.000338639 0.000557893 2 6 -0.003844295 -0.000783183 0.003525944 3 6 -0.001781844 -0.000769349 0.001411574 4 6 -0.002122337 -0.000853623 0.001572661 5 6 -0.005298320 -0.001639236 0.003438500 6 6 -0.000532112 -0.000516394 0.000484116 7 1 0.000019846 0.000033275 -0.000090425 8 1 0.000131962 -0.000026491 -0.000082916 9 1 -0.000461209 -0.000063736 0.000387648 10 6 0.000252437 0.000107643 -0.000865469 11 6 0.000586103 0.000746148 -0.000462497 12 1 -0.000764021 -0.000192092 0.000500370 13 1 0.000104136 -0.000006902 -0.000025007 14 1 -0.000003250 0.000091546 -0.000025690 15 16 0.004956631 0.002218814 -0.005867927 16 8 0.006495588 0.000583171 -0.004654253 17 8 0.001757540 0.001248536 0.000622791 18 1 0.000188088 0.000044451 -0.000214024 19 1 0.000314582 0.000116062 -0.000213288 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495588 RMS 0.001972219 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733284 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44034 # 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 0.174532 -1.274757 1.623292 2 6 0 0.101656 0.078058 1.597649 3 6 0 -0.856502 0.784551 0.723805 4 6 0 -1.508866 -0.025353 -0.340260 5 6 0 -1.142393 -1.455973 -0.408579 6 6 0 -0.464854 -2.068062 0.591213 7 1 0 -0.696273 2.659379 1.736953 8 1 0 0.773409 -1.801433 2.366069 9 1 0 0.647904 0.693506 2.313802 10 6 0 -1.157439 2.072644 0.955673 11 6 0 -2.440445 0.467255 -1.171895 12 1 0 -1.489791 -2.006231 -1.283800 13 1 0 -0.298612 -3.142466 0.597483 14 1 0 -2.923152 -0.123369 -1.937231 15 16 0 1.621743 0.144623 -0.484533 16 8 0 0.907125 -0.781988 -1.294474 17 8 0 1.868437 1.533981 -0.606249 18 1 0 -1.877214 2.633152 0.376766 19 1 0 -2.782255 1.491970 -1.150996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355019 0.000000 3 C 2.472419 1.476753 0.000000 4 C 2.872347 2.521897 1.487870 0.000000 5 C 2.428092 2.815290 2.526652 1.478392 0.000000 6 C 1.450288 2.437145 2.882424 2.475937 1.353993 7 H 4.030961 2.705423 2.137083 3.490402 4.662451 8 H 1.089843 2.138740 3.470007 3.960739 3.389441 9 H 2.138911 1.090889 2.190803 3.494633 3.903432 10 C 3.664008 2.444550 1.342949 2.490891 3.783193 11 C 4.205446 3.779434 2.490628 1.342430 2.442620 12 H 3.428733 3.896115 3.495711 2.194200 1.090634 13 H 2.182770 3.395927 3.968458 3.472819 2.137379 14 H 4.857846 4.656760 3.489481 2.135446 2.698835 15 S 2.924378 2.578872 2.830422 3.138538 3.195016 16 O 3.048421 3.122952 3.104492 2.705556 2.332293 17 O 3.966003 3.177797 3.123456 3.729403 4.247822 18 H 4.586419 3.454705 2.140004 2.778031 4.228199 19 H 4.908568 4.227426 2.779181 2.140346 3.454084 6 7 8 9 10 6 C 0.000000 7 H 4.869802 0.000000 8 H 2.180481 4.738628 0.000000 9 H 3.439738 2.450352 2.498640 0.000000 10 C 4.214018 1.080430 4.552566 2.646847 0.000000 11 C 3.665970 4.038432 5.290840 4.662528 2.958027 12 H 2.137754 5.614494 4.299484 4.980066 4.665075 13 H 1.087207 5.926038 2.464852 4.307705 5.297476 14 H 4.027169 5.118819 5.915983 5.611685 4.038455 15 S 3.226002 4.078259 3.554256 3.013356 3.676318 16 O 2.663105 4.858337 3.802199 3.906908 4.180253 17 O 4.455656 3.651692 4.599864 3.274569 3.447562 18 H 4.913467 1.801504 5.536124 3.727004 1.080453 19 H 4.591238 3.748921 5.988238 4.940482 2.723098 11 12 13 14 15 11 C 0.000000 12 H 2.652245 0.000000 13 H 4.555022 2.499832 0.000000 14 H 1.080548 2.454927 4.735814 0.000000 15 S 4.132545 3.866089 3.957711 4.778936 0.000000 16 O 3.575173 2.691485 3.256556 3.939282 1.423127 17 O 4.474854 4.926446 5.292847 5.241913 1.416329 18 H 2.721523 4.942819 5.991533 3.747930 4.379191 19 H 1.080422 3.731691 5.541088 1.802038 4.653464 16 17 18 19 16 O 0.000000 17 O 2.600285 0.000000 18 H 4.712618 4.025469 0.000000 19 H 4.336243 4.682676 2.110794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642084 1.0387794 0.8979552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5879142991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000204 -0.000014 0.000085 Rot= 1.000000 0.000061 0.000024 0.000072 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) = -0.669391853819E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 -0.000057012 -0.000338599 0.000514607 2 6 -0.003526696 -0.000768962 0.003166169 3 6 -0.001789403 -0.000725296 0.001415476 4 6 -0.002097028 -0.000792828 0.001548362 5 6 -0.004773592 -0.001456617 0.003197142 6 6 -0.000545744 -0.000476802 0.000508837 7 1 0.000029118 0.000035268 -0.000095333 8 1 0.000112354 -0.000021829 -0.000070048 9 1 -0.000433687 -0.000067695 0.000356973 10 6 0.000245344 0.000096588 -0.000821383 11 6 0.000579679 0.000666742 -0.000445655 12 1 -0.000696283 -0.000168957 0.000480140 13 1 0.000077340 -0.000008955 -0.000016763 14 1 0.000012618 0.000087291 -0.000036881 15 16 0.004675340 0.002122107 -0.005573644 16 8 0.006021887 0.000496345 -0.004355447 17 8 0.001694734 0.001185969 0.000622076 18 1 0.000177053 0.000037110 -0.000199407 19 1 0.000293978 0.000099121 -0.000195220 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021887 RMS 0.001840660 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683263 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.74544 # 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 0.174288 -1.275954 1.625337 2 6 0 0.088530 0.075154 1.609286 3 6 0 -0.863309 0.781653 0.729158 4 6 0 -1.516612 -0.028396 -0.334188 5 6 0 -1.160012 -1.461223 -0.396567 6 6 0 -0.467052 -2.069916 0.593124 7 1 0 -0.694699 2.661162 1.732605 8 1 0 0.778575 -1.802831 2.363479 9 1 0 0.629234 0.690727 2.329552 10 6 0 -1.156519 2.073133 0.952678 11 6 0 -2.438386 0.469665 -1.173723 12 1 0 -1.520814 -2.014529 -1.264486 13 1 0 -0.295334 -3.143620 0.597019 14 1 0 -2.922323 -0.119629 -1.939271 15 16 0 1.628299 0.147570 -0.492427 16 8 0 0.924008 -0.780565 -1.306629 17 8 0 1.873256 1.537361 -0.604466 18 1 0 -1.870020 2.635337 0.367601 19 1 0 -2.770033 1.497814 -1.159726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353922 0.000000 3 C 2.472548 1.476403 0.000000 4 C 2.873201 2.522756 1.487847 0.000000 5 C 2.429563 2.818290 2.527010 1.477852 0.000000 6 C 1.451605 2.437742 2.882182 2.475740 1.352845 7 H 4.033303 2.704828 2.137263 3.490115 4.663041 8 H 1.089777 2.138176 3.470784 3.961554 3.390084 9 H 2.137927 1.090905 2.190254 3.495326 3.906919 10 C 3.666047 2.444014 1.343077 2.490405 3.783140 11 C 4.208086 3.779694 2.489811 1.342591 2.442650 12 H 3.430734 3.900683 3.496507 2.193216 1.090692 13 H 2.183154 3.395960 3.968353 3.473224 2.136666 14 H 4.861329 4.657836 3.488891 2.135565 2.699176 15 S 2.936919 2.606401 2.846478 3.153802 3.220572 16 O 3.066581 3.151641 3.127212 2.732769 2.373741 17 O 3.971556 3.197498 3.136627 3.743775 4.270297 18 H 4.589041 3.454307 2.140172 2.777207 4.227276 19 H 4.911150 4.226438 2.777835 2.140536 3.454052 6 7 8 9 10 6 C 0.000000 7 H 4.871688 0.000000 8 H 2.181073 4.742971 0.000000 9 H 3.440665 2.447807 2.498257 0.000000 10 C 4.215389 1.080436 4.556100 2.644946 0.000000 11 C 3.668430 4.036068 5.293852 4.661769 2.955652 12 H 2.136397 5.614901 4.300480 4.985802 4.664495 13 H 1.087356 5.928284 2.464016 4.307983 5.299306 14 H 4.030508 5.116423 5.919752 5.611870 4.036043 15 S 3.238234 4.082307 3.561221 3.042485 3.681213 16 O 2.684499 4.868536 3.812594 3.933625 4.192452 17 O 4.463598 3.649551 4.600424 3.297398 3.448374 18 H 4.915138 1.801467 5.540390 3.725188 1.080496 19 H 4.594007 3.745127 5.991648 4.937759 2.719683 11 12 13 14 15 11 C 0.000000 12 H 2.649792 0.000000 13 H 4.558950 2.498368 0.000000 14 H 1.080521 2.451573 4.741135 0.000000 15 S 4.135920 3.897135 3.964743 4.782563 0.000000 16 O 3.589768 2.738904 3.270275 3.953648 1.421403 17 O 4.478201 4.956940 5.296974 5.246417 1.415653 18 H 2.718245 4.940335 5.994048 3.744174 4.377998 19 H 1.080405 3.729353 5.545556 1.801944 4.649061 16 17 18 19 16 O 0.000000 17 O 2.601324 0.000000 18 H 4.719960 4.020271 0.000000 19 H 4.342640 4.676538 2.106350 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2605754 1.0312289 0.8929369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1086834256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000203 -0.000017 0.000085 Rot= 1.000000 0.000063 0.000028 0.000074 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) = -0.172920831119E-02 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 -0.000118221 -0.000324282 0.000475996 2 6 -0.003207438 -0.000737529 0.002826367 3 6 -0.001751724 -0.000669111 0.001382576 4 6 -0.002030537 -0.000727387 0.001492223 5 6 -0.004296382 -0.001293387 0.002952770 6 6 -0.000574263 -0.000435793 0.000524403 7 1 0.000035810 0.000034437 -0.000095620 8 1 0.000093926 -0.000017642 -0.000059476 9 1 -0.000400539 -0.000069044 0.000323716 10 6 0.000232657 0.000077932 -0.000754308 11 6 0.000558741 0.000571745 -0.000415897 12 1 -0.000627660 -0.000147067 0.000453240 13 1 0.000053834 -0.000009956 -0.000009024 14 1 0.000024715 0.000079307 -0.000043337 15 16 0.004384771 0.002007632 -0.005241331 16 8 0.005574645 0.000439074 -0.004059992 17 8 0.001613688 0.001109584 0.000605530 18 1 0.000163494 0.000029847 -0.000181195 19 1 0.000270484 0.000081640 -0.000176641 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574645 RMS 0.001708291 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814083 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05055 # 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 0.173749 -1.277224 1.627385 2 6 0 0.075620 0.072191 1.620520 3 6 0 -0.870455 0.778738 0.734772 4 6 0 -1.524672 -0.031431 -0.327872 5 6 0 -1.177217 -1.466245 -0.384584 6 6 0 -0.469548 -2.071761 0.595305 7 1 0 -0.692728 2.663022 1.727997 8 1 0 0.783244 -1.804120 2.361126 9 1 0 0.610685 0.687735 2.345027 10 6 0 -1.155592 2.073589 0.949746 11 6 0 -2.436279 0.471874 -1.175571 12 1 0 -1.551267 -2.022572 -1.244999 13 1 0 -0.292921 -3.144808 0.596892 14 1 0 -2.920943 -0.116021 -1.941697 15 16 0 1.634964 0.150588 -0.500441 16 8 0 0.940954 -0.779187 -1.318928 17 8 0 1.878211 1.540780 -0.602602 18 1 0 -1.862907 2.637369 0.358633 19 1 0 -2.757954 1.503244 -1.168315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352996 0.000000 3 C 2.472670 1.476081 0.000000 4 C 2.873963 2.523470 1.487812 0.000000 5 C 2.430814 2.820785 2.527253 1.477373 0.000000 6 C 1.452690 2.438197 2.881931 2.475579 1.351898 7 H 4.035647 2.704499 2.137430 3.489814 4.663536 8 H 1.089715 2.137702 3.471441 3.962273 3.390648 9 H 2.137051 1.090917 2.189743 3.495903 3.909859 10 C 3.668009 2.443648 1.343189 2.489907 3.783032 11 C 4.210481 3.779882 2.489052 1.342735 2.442785 12 H 3.432464 3.904612 3.497190 2.192367 1.090746 13 H 2.183475 3.395986 3.968220 3.473545 2.136082 14 H 4.864551 4.658777 3.488349 2.135687 2.699682 15 S 2.949819 2.633662 2.863118 3.169575 3.245910 16 O 3.085028 3.180252 3.150558 2.760551 2.414891 17 O 3.977333 3.216887 3.150308 3.758581 4.292478 18 H 4.591485 3.454039 2.140315 2.776361 4.226368 19 H 4.913433 4.225477 2.776563 2.140691 3.454103 6 7 8 9 10 6 C 0.000000 7 H 4.873497 0.000000 8 H 2.181569 4.747073 0.000000 9 H 3.441402 2.445684 2.497874 0.000000 10 C 4.216659 1.080439 4.559353 2.643319 0.000000 11 C 3.670710 4.033833 5.296574 4.661029 2.953409 12 H 2.135241 5.615210 4.301372 4.990800 4.663905 13 H 1.087487 5.930441 2.463351 4.308232 5.300979 14 H 4.033688 5.114164 5.923256 5.611989 4.033770 15 S 3.250917 4.086124 3.568595 3.071540 3.686214 16 O 2.706391 4.878675 3.823369 3.960492 4.204844 17 O 4.471846 3.647033 4.601194 3.320063 3.449294 18 H 4.916642 1.801426 5.544268 3.723639 1.080536 19 H 4.596501 3.741506 5.994639 4.935216 2.716439 11 12 13 14 15 11 C 0.000000 12 H 2.647702 0.000000 13 H 4.562455 2.497080 0.000000 14 H 1.080494 2.448743 4.745997 0.000000 15 S 4.139328 3.927984 3.972469 4.785874 0.000000 16 O 3.604359 2.786151 3.284657 3.967604 1.419877 17 O 4.481704 4.987130 5.301635 5.250718 1.415005 18 H 2.715125 4.937996 5.996265 3.740603 4.376892 19 H 1.080394 3.727379 5.549480 1.801861 4.644724 16 17 18 19 16 O 0.000000 17 O 2.602656 0.000000 18 H 4.727441 4.015276 0.000000 19 H 4.349034 4.670702 2.102122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2570633 1.0236125 0.8878466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6302497211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000202 -0.000023 0.000087 Rot= 1.000000 0.000065 0.000030 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.270614840576E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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 -0.000181355 -0.000302130 0.000443857 2 6 -0.002896261 -0.000693966 0.002509970 3 6 -0.001680168 -0.000606740 0.001321598 4 6 -0.001934584 -0.000660611 0.001413115 5 6 -0.003866007 -0.001147829 0.002712532 6 6 -0.000613306 -0.000395810 0.000535946 7 1 0.000039699 0.000031376 -0.000091938 8 1 0.000076470 -0.000014075 -0.000050263 9 1 -0.000364534 -0.000068228 0.000289904 10 6 0.000213415 0.000054415 -0.000671242 11 6 0.000523982 0.000470239 -0.000376473 12 1 -0.000561560 -0.000127086 0.000422617 13 1 0.000032743 -0.000010466 -0.000001369 14 1 0.000032581 0.000068917 -0.000045463 15 16 0.004101115 0.001882654 -0.004889142 16 8 0.005162321 0.000404364 -0.003780520 17 8 0.001521266 0.001027209 0.000576355 18 1 0.000148440 0.000023134 -0.000160986 19 1 0.000245745 0.000064633 -0.000158500 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162321 RMS 0.001579225 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005026895 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.35566 # 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 0.172860 -1.278533 1.629464 2 6 0 0.062959 0.069201 1.631350 3 6 0 -0.877848 0.775840 0.740566 4 6 0 -1.532965 -0.034439 -0.321380 5 6 0 -1.194078 -1.471069 -0.372640 6 6 0 -0.472435 -2.073594 0.597771 7 1 0 -0.690446 2.664860 1.723288 8 1 0 0.787365 -1.805311 2.359014 9 1 0 0.592438 0.684581 2.360099 10 6 0 -1.154690 2.073984 0.946955 11 6 0 -2.434178 0.473823 -1.177394 12 1 0 -1.581065 -2.030342 -1.225452 13 1 0 -0.291422 -3.146029 0.597165 14 1 0 -2.919145 -0.112682 -1.944356 15 16 0 1.641753 0.153661 -0.508548 16 8 0 0.958044 -0.777795 -1.331413 17 8 0 1.883278 1.544222 -0.600689 18 1 0 -1.855964 2.639230 0.350010 19 1 0 -2.746118 1.508198 -1.176734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352208 0.000000 3 C 2.472767 1.475789 0.000000 4 C 2.874614 2.524059 1.487770 0.000000 5 C 2.431875 2.822863 2.527416 1.476949 0.000000 6 C 1.453589 2.438545 2.881670 2.475423 1.351112 7 H 4.037876 2.704351 2.137582 3.489516 4.663954 8 H 1.089658 2.137300 3.471980 3.962882 3.391131 9 H 2.136278 1.090924 2.189282 3.496378 3.912331 10 C 3.669819 2.443404 1.343285 2.489420 3.782893 11 C 4.212583 3.780008 2.488362 1.342860 2.442966 12 H 3.433951 3.907968 3.497770 2.191641 1.090795 13 H 2.183745 3.396002 3.968062 3.473780 2.135603 14 H 4.867433 4.659582 3.487861 2.135806 2.700252 15 S 2.963093 2.660618 2.880240 3.185789 3.271110 16 O 3.103876 3.208823 3.174488 2.788884 2.455912 17 O 3.983348 3.235931 3.164363 3.773712 4.314407 18 H 4.593691 3.453861 2.140437 2.775536 4.225503 19 H 4.915389 4.224567 2.775395 2.140817 3.454190 6 7 8 9 10 6 C 0.000000 7 H 4.875168 0.000000 8 H 2.181983 4.750842 0.000000 9 H 3.441988 2.443937 2.497510 0.000000 10 C 4.217796 1.080439 4.562282 2.641945 0.000000 11 C 3.672735 4.031773 5.298959 4.660331 2.951349 12 H 2.134262 5.615442 4.302150 4.995107 4.663329 13 H 1.087604 5.932436 2.462807 4.308447 5.302463 14 H 4.036580 5.112088 5.926399 5.612057 4.031685 15 S 3.264108 4.089788 3.576375 3.100335 3.691372 16 O 2.728941 4.888823 3.834602 3.987415 4.217493 17 O 4.480433 3.644277 4.602199 3.342382 3.450377 18 H 4.917952 1.801383 5.547723 3.722336 1.080571 19 H 4.598667 3.738151 5.997196 4.932898 2.713449 11 12 13 14 15 11 C 0.000000 12 H 2.645932 0.000000 13 H 4.565500 2.495970 0.000000 14 H 1.080469 2.446365 4.750311 0.000000 15 S 4.142834 3.958583 3.980920 4.788975 0.000000 16 O 3.619039 2.833228 3.299865 3.981290 1.418512 17 O 4.485395 5.016923 5.306847 5.254906 1.414385 18 H 2.712247 4.935844 5.998175 3.737311 4.375981 19 H 1.080388 3.725720 5.552844 1.801787 4.640545 16 17 18 19 16 O 0.000000 17 O 2.604185 0.000000 18 H 4.735176 4.010587 0.000000 19 H 4.355515 4.665236 2.098226 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2536863 1.0159138 0.8826829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1523768172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000204 -0.000031 0.000092 Rot= 1.000000 0.000067 0.000031 0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.360332725211E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 -0.000244553 -0.000277191 0.000419155 2 6 -0.002598697 -0.000642588 0.002217592 3 6 -0.001584866 -0.000542783 0.001240634 4 6 -0.001818842 -0.000594848 0.001318654 5 6 -0.003478185 -0.001017592 0.002480423 6 6 -0.000658641 -0.000358813 0.000546851 7 1 0.000040894 0.000026827 -0.000085185 8 1 0.000059908 -0.000011233 -0.000041753 9 1 -0.000327510 -0.000065665 0.000256756 10 6 0.000187191 0.000028626 -0.000578731 11 6 0.000477074 0.000369578 -0.000330353 12 1 -0.000499646 -0.000109199 0.000390233 13 1 0.000013518 -0.000010896 0.000006412 14 1 0.000036375 0.000057365 -0.000044086 15 16 0.003832997 0.001752353 -0.004531271 16 8 0.004786899 0.000386250 -0.003521912 17 8 0.001422740 0.000943831 0.000537806 18 1 0.000132550 0.000017192 -0.000140031 19 1 0.000220795 0.000048786 -0.000141196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786899 RMS 0.001455918 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258250 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66077 # 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 0.171568 -1.279860 1.631614 2 6 0 0.050588 0.066212 1.641766 3 6 0 -0.885402 0.772985 0.746461 4 6 0 -1.541418 -0.037405 -0.314782 5 6 0 -1.210640 -1.475716 -0.360753 6 6 0 -0.475802 -2.075417 0.600549 7 1 0 -0.687957 2.666588 1.718629 8 1 0 0.790869 -1.806422 2.357172 9 1 0 0.574656 0.681316 2.374650 10 6 0 -1.153858 2.074290 0.944377 11 6 0 -2.432147 0.475470 -1.179147 12 1 0 -1.610146 -2.037829 -1.205941 13 1 0 -0.290916 -3.147294 0.597919 14 1 0 -2.917080 -0.109720 -1.947100 15 16 0 1.648689 0.156778 -0.516726 16 8 0 0.975354 -0.776339 -1.344134 17 8 0 1.888438 1.547676 -0.598756 18 1 0 -1.849287 2.640909 0.341866 19 1 0 -2.734620 1.512633 -1.184950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351536 0.000000 3 C 2.472823 1.475526 0.000000 4 C 2.875147 2.524539 1.487724 0.000000 5 C 2.432773 2.824591 2.527520 1.476572 0.000000 6 C 1.454336 2.438809 2.881398 2.475250 1.350455 7 H 4.039902 2.704314 2.137716 3.489232 4.664302 8 H 1.089604 2.136956 3.472408 3.963372 3.391536 9 H 2.135601 1.090926 2.188875 3.496766 3.914396 10 C 3.671426 2.443239 1.343366 2.488963 3.782740 11 C 4.214367 3.780080 2.487749 1.342969 2.443148 12 H 3.435221 3.910813 3.498257 2.191023 1.090835 13 H 2.183970 3.396006 3.967879 3.473930 2.135209 14 H 4.869925 4.660253 3.487428 2.135916 2.700811 15 S 2.976773 2.687232 2.897752 3.202384 3.296228 16 O 3.123248 3.237388 3.198969 2.817752 2.496945 17 O 3.989631 3.254592 3.178670 3.789068 4.336107 18 H 4.595621 3.453741 2.140540 2.774768 4.224706 19 H 4.917009 4.223723 2.774353 2.140921 3.454279 6 7 8 9 10 6 C 0.000000 7 H 4.876651 0.000000 8 H 2.182324 4.754207 0.000000 9 H 3.442451 2.442512 2.497177 0.000000 10 C 4.218773 1.080439 4.564852 2.640799 0.000000 11 C 3.674456 4.029926 5.300982 4.659689 2.949508 12 H 2.133438 5.615611 4.302813 4.998774 4.662787 13 H 1.087709 5.934211 2.462350 4.308624 5.303738 14 H 4.039099 5.110230 5.929118 5.612084 4.029825 15 S 3.277874 4.093394 3.584591 3.128696 3.696747 16 O 2.752317 4.899068 3.846396 4.014308 4.230474 17 O 4.489406 3.641436 4.603492 3.364186 3.451687 18 H 4.919056 1.801339 5.550733 3.721252 1.080601 19 H 4.600475 3.735133 5.999319 4.930837 2.710775 11 12 13 14 15 11 C 0.000000 12 H 2.644442 0.000000 13 H 4.568068 2.495034 0.000000 14 H 1.080445 2.444380 4.754021 0.000000 15 S 4.146514 3.988899 3.990161 4.791997 0.000000 16 O 3.633910 2.880149 3.316087 3.994870 1.417283 17 O 4.489313 5.046247 5.312660 5.259087 1.413792 18 H 2.709674 4.933912 5.999781 3.734369 4.375377 19 H 1.080385 3.724334 5.555649 1.801720 4.636622 16 17 18 19 16 O 0.000000 17 O 2.605832 0.000000 18 H 4.743288 4.006310 0.000000 19 H 4.362183 4.660206 2.094753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504533 1.0081158 0.8774409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6745707368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000210 -0.000042 0.000101 Rot= 1.000000 0.000068 0.000031 0.000074 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) = -0.442501589953E-02 A.U. after 14 cycles NFock= 13 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=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306024 -0.000253078 0.000402030 2 6 -0.002317844 -0.000586832 0.001948810 3 6 -0.001474389 -0.000480591 0.001146835 4 6 -0.001691051 -0.000531806 0.001215264 5 6 -0.003127799 -0.000900435 0.002258507 6 6 -0.000706335 -0.000326167 0.000558913 7 1 0.000039716 0.000021520 -0.000076328 8 1 0.000044281 -0.000009169 -0.000033561 9 1 -0.000290685 -0.000061726 0.000225016 10 6 0.000154209 0.000002782 -0.000482523 11 6 0.000420436 0.000275217 -0.000280193 12 1 -0.000442580 -0.000093365 0.000357310 13 1 -0.000004087 -0.000011493 0.000014367 14 1 0.000036641 0.000045690 -0.000040175 15 16 0.003584216 0.001620584 -0.004178587 16 8 0.004446606 0.000379735 -0.003284520 17 8 0.001322168 0.000862498 0.000492945 18 1 0.000116255 0.000012081 -0.000119282 19 1 0.000196267 0.000034557 -0.000124830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446606 RMS 0.001339791 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465375 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 3.96587 # 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 0.169816 -1.281198 1.633876 2 6 0 0.038548 0.063249 1.651748 3 6 0 -0.893041 0.770196 0.752385 4 6 0 -1.549961 -0.040313 -0.308140 5 6 0 -1.226925 -1.480196 -0.348944 6 6 0 -0.479733 -2.077238 0.603677 7 1 0 -0.685379 2.668137 1.714163 8 1 0 0.793675 -1.807476 2.355649 9 1 0 0.557497 0.677993 2.388563 10 6 0 -1.153146 2.074486 0.942074 11 6 0 -2.430251 0.476788 -1.180783 12 1 0 -1.638447 -2.045019 -1.186567 13 1 0 -0.291499 -3.148622 0.599249 14 1 0 -2.914907 -0.107211 -1.949788 15 16 0 1.655791 0.159925 -0.524953 16 8 0 0.992949 -0.774776 -1.357132 17 8 0 1.893672 1.551133 -0.596833 18 1 0 -1.842977 2.642393 0.334318 19 1 0 -2.723557 1.516523 -1.192920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350959 0.000000 3 C 2.472834 1.475291 0.000000 4 C 2.875561 2.524925 1.487677 0.000000 5 C 2.433528 2.826024 2.527581 1.476238 0.000000 6 C 1.454959 2.439007 2.881114 2.475048 1.349904 7 H 4.041664 2.704330 2.137830 3.488970 4.664584 8 H 1.089553 2.136658 3.472731 3.963744 3.391867 9 H 2.135013 1.090924 2.188524 3.497078 3.916106 10 C 3.672797 2.443122 1.343432 2.488549 3.782583 11 C 4.215824 3.780108 2.487216 1.343060 2.443304 12 H 3.436296 3.913200 3.498657 2.190504 1.090865 13 H 2.184155 3.395998 3.967674 3.473998 2.134886 14 H 4.872002 4.660795 3.487051 2.136015 2.701309 15 S 2.990902 2.713457 2.915573 3.219309 3.321299 16 O 3.143269 3.265965 3.223966 2.847141 2.538090 17 O 3.996228 3.272827 3.193121 3.804558 4.357583 18 H 4.597255 3.453656 2.140626 2.774081 4.223991 19 H 4.918295 4.222957 2.773447 2.141005 3.454349 6 7 8 9 10 6 C 0.000000 7 H 4.877915 0.000000 8 H 2.182602 4.757122 0.000000 9 H 3.442814 2.441358 2.496882 0.000000 10 C 4.219575 1.080439 4.567049 2.639853 0.000000 11 C 3.675849 4.028312 5.302633 4.659115 2.947908 12 H 2.132751 5.615729 4.303363 5.001851 4.662291 13 H 1.087802 5.935727 2.461954 4.308761 5.304792 14 H 4.041195 5.108609 5.931380 5.612078 4.028209 15 S 3.292289 4.097053 3.593296 3.156457 3.702411 16 O 2.776684 4.909509 3.858876 4.041088 4.243863 17 O 4.498817 3.638668 4.605149 3.385310 3.453294 18 H 4.919950 1.801296 5.553291 3.720358 1.080626 19 H 4.601916 3.732495 6.001020 4.929044 2.708453 11 12 13 14 15 11 C 0.000000 12 H 2.643199 0.000000 13 H 4.570161 2.494262 0.000000 14 H 1.080423 2.442736 4.757104 0.000000 15 S 4.150453 4.018895 4.000281 4.795081 0.000000 16 O 3.649083 2.926919 3.333523 4.008518 1.416174 17 O 4.493498 5.075033 5.319142 5.263366 1.413228 18 H 2.707447 4.932216 6.001093 3.731822 4.375200 19 H 1.080382 3.723183 5.557909 1.801659 4.633059 16 17 18 19 16 O 0.000000 17 O 2.607529 0.000000 18 H 4.751896 4.002554 0.000000 19 H 4.369146 4.655677 2.091760 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2473686 1.0002032 0.8721134 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1962469368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000220 -0.000054 0.000114 Rot= 1.000000 0.000068 0.000030 0.000073 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517614462575E-02 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000364079 -0.000232025 0.000391933 2 6 -0.002055484 -0.000529352 0.001703020 3 6 -0.001355718 -0.000422416 0.001046251 4 6 -0.001557280 -0.000472690 0.001108197 5 6 -0.002810090 -0.000794605 0.002047778 6 6 -0.000752839 -0.000298577 0.000572590 7 1 0.000036598 0.000016073 -0.000066277 8 1 0.000029694 -0.000007880 -0.000025521 9 1 -0.000254898 -0.000056746 0.000195164 10 6 0.000115347 -0.000021377 -0.000387351 11 6 0.000356936 0.000190792 -0.000228331 12 1 -0.000390500 -0.000079459 0.000324591 13 1 -0.000020120 -0.000012366 0.000022375 14 1 0.000034115 0.000034670 -0.000034651 15 16 0.003355570 0.001490277 -0.003839171 16 8 0.004137647 0.000380708 -0.003066236 17 8 0.001222661 0.000784974 0.000444488 18 1 0.000099876 0.000007781 -0.000099449 19 1 0.000172565 0.000022222 -0.000109399 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137647 RMS 0.001231591 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005616635 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.27097 # 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 0.167555 -1.282548 1.636297 2 6 0 0.026886 0.060336 1.661273 3 6 0 -0.900690 0.767489 0.758274 4 6 0 -1.558532 -0.043152 -0.301513 5 6 0 -1.242934 -1.484514 -0.337245 6 6 0 -0.484301 -2.079072 0.607194 7 1 0 -0.682837 2.669452 1.710008 8 1 0 0.795700 -1.808500 2.354510 9 1 0 0.541112 0.674666 2.401725 10 6 0 -1.152615 2.074555 0.940102 11 6 0 -2.428559 0.477764 -1.182259 12 1 0 -1.665898 -2.051901 -1.167430 13 1 0 -0.293267 -3.150037 0.601251 14 1 0 -2.912784 -0.105198 -1.952294 15 16 0 1.663085 0.163090 -0.533214 16 8 0 1.010882 -0.773068 -1.370442 17 8 0 1.898966 1.554585 -0.594946 18 1 0 -1.837142 2.643669 0.327463 19 1 0 -2.713024 1.519860 -1.200590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.472797 1.475083 0.000000 4 C 2.875862 2.525230 1.487630 0.000000 5 C 2.434160 2.827203 2.527610 1.475942 0.000000 6 C 1.455479 2.439151 2.880818 2.474811 1.349440 7 H 4.043130 2.704361 2.137924 3.488736 4.664803 8 H 1.089505 2.136399 3.472957 3.964003 3.392129 9 H 2.134505 1.090917 2.188228 3.497322 3.917504 10 C 3.673918 2.443028 1.343484 2.488184 3.782426 11 C 4.216961 3.780096 2.486763 1.343136 2.443418 12 H 3.437200 3.915179 3.498977 2.190072 1.090887 13 H 2.184306 3.395975 3.967446 3.473991 2.134621 14 H 4.873666 4.661215 3.486729 2.136101 2.701721 15 S 3.005537 2.739247 2.933629 3.236516 3.346334 16 O 3.164056 3.294557 3.249439 2.877025 2.579407 17 O 4.003193 3.290591 3.207616 3.820100 4.378821 18 H 4.598590 3.453586 2.140699 2.773489 4.223366 19 H 4.919263 4.222271 2.772681 2.141074 3.454388 6 7 8 9 10 6 C 0.000000 7 H 4.878943 0.000000 8 H 2.182825 4.759570 0.000000 9 H 3.443092 2.440429 2.496629 0.000000 10 C 4.220200 1.080439 4.568872 2.639079 0.000000 11 C 3.676913 4.026940 5.303922 4.658611 2.946556 12 H 2.132183 5.615802 4.303810 5.004391 4.661845 13 H 1.087886 5.936966 2.461604 4.308858 5.305626 14 H 4.042856 5.107230 5.933182 5.612046 4.026844 15 S 3.307428 4.100883 3.602565 3.183457 3.708440 16 O 2.802189 4.920244 3.872169 4.067660 4.257733 17 O 4.508721 3.636131 4.607259 3.405593 3.455270 18 H 4.920641 1.801254 5.555410 3.719627 1.080645 19 H 4.602999 3.730255 6.002321 4.927517 2.706497 11 12 13 14 15 11 C 0.000000 12 H 2.642173 0.000000 13 H 4.571796 2.493642 0.000000 14 H 1.080404 2.441391 4.759570 0.000000 15 S 4.154735 4.048524 4.011376 4.798369 0.000000 16 O 3.664662 2.973514 3.352367 4.022407 1.415171 17 O 4.497994 5.103209 5.326373 5.267847 1.412696 18 H 2.705583 4.930762 6.002128 3.729688 4.375571 19 H 1.080379 3.722237 5.559657 1.801604 4.629962 16 17 18 19 16 O 0.000000 17 O 2.609225 0.000000 18 H 4.761115 3.999431 0.000000 19 H 4.376511 4.651716 2.089274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444329 0.9921649 0.8666929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7168706614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000236 -0.000067 0.000130 Rot= 1.000000 0.000068 0.000029 0.000072 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) = -0.586197850822E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000417176 -0.000215091 0.000387759 2 6 -0.001812742 -0.000472204 0.001479736 3 6 -0.001234384 -0.000369614 0.000943804 4 6 -0.001422197 -0.000418277 0.001001582 5 6 -0.002521117 -0.000698784 0.001848712 6 6 -0.000795006 -0.000276127 0.000587306 7 1 0.000032020 0.000010949 -0.000055802 8 1 0.000016279 -0.000007306 -0.000017616 9 1 -0.000220787 -0.000051051 0.000167524 10 6 0.000072057 -0.000042618 -0.000296867 11 6 0.000289603 0.000118321 -0.000176806 12 1 -0.000343314 -0.000067359 0.000292549 13 1 -0.000034492 -0.000013500 0.000030223 14 1 0.000029583 0.000024819 -0.000028298 15 16 0.003146168 0.001363708 -0.003518727 16 8 0.003855285 0.000385828 -0.002863866 17 8 0.001126543 0.000712157 0.000394713 18 1 0.000083708 0.000004235 -0.000081036 19 1 0.000149968 0.000011913 -0.000094891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855285 RMS 0.001131589 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005688502 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.57606 # 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 0.164738 -1.283918 1.638926 2 6 0 0.015648 0.057492 1.670314 3 6 0 -0.908288 0.764876 0.764070 4 6 0 -1.567070 -0.045910 -0.294956 5 6 0 -1.258651 -1.488672 -0.325694 6 6 0 -0.489564 -2.080932 0.611143 7 1 0 -0.680457 2.670501 1.706262 8 1 0 0.796864 -1.809525 2.353824 9 1 0 0.525639 0.671387 2.414033 10 6 0 -1.152326 2.074484 0.938503 11 6 0 -2.427136 0.478401 -1.183531 12 1 0 -1.692424 -2.058460 -1.148643 13 1 0 -0.296309 -3.151570 0.604017 14 1 0 -2.910859 -0.103696 -1.954513 15 16 0 1.670588 0.166260 -0.541496 16 8 0 1.029187 -0.771187 -1.384080 17 8 0 1.904306 1.558027 -0.593122 18 1 0 -1.831894 2.644724 0.321381 19 1 0 -2.703117 1.522648 -1.207893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350035 0.000000 3 C 2.472714 1.474899 0.000000 4 C 2.876060 2.525466 1.487583 0.000000 5 C 2.434685 2.828164 2.527612 1.475680 0.000000 6 C 1.455912 2.439250 2.880511 2.474541 1.349048 7 H 4.044295 2.704380 2.137998 3.488530 4.664962 8 H 1.089461 2.136174 3.473097 3.964159 3.392330 9 H 2.134071 1.090905 2.187982 3.497509 3.918628 10 C 3.674795 2.442943 1.343523 2.487872 3.782272 11 C 4.217800 3.780052 2.486386 1.343198 2.443485 12 H 3.437951 3.916795 3.499224 2.189715 1.090900 13 H 2.184427 3.395937 3.967201 3.473918 2.134406 14 H 4.874939 4.661524 3.486460 2.136174 2.702037 15 S 3.020735 2.764555 2.951855 3.253956 3.371323 16 O 3.185707 3.323146 3.275340 2.907365 2.620910 17 O 4.010584 3.307836 3.222072 3.835619 4.399794 18 H 4.599641 3.453521 2.140760 2.772998 4.222829 19 H 4.919938 4.221664 2.772052 2.141128 3.454389 6 7 8 9 10 6 C 0.000000 7 H 4.879738 0.000000 8 H 2.183001 4.761559 0.000000 9 H 3.443299 2.439686 2.496420 0.000000 10 C 4.220652 1.080440 4.570340 2.638454 0.000000 11 C 3.677666 4.025803 5.304871 4.658174 2.945445 12 H 2.131719 5.615837 4.304161 5.006449 4.661449 13 H 1.087962 5.937930 2.461287 4.308915 5.306250 14 H 4.044098 5.106088 5.934546 5.611993 4.025723 15 S 3.323358 4.105003 3.612479 3.209550 3.714910 16 O 2.828949 4.931360 3.886393 4.093927 4.272146 17 O 4.519169 3.633974 4.609916 3.424885 3.457688 18 H 4.921143 1.801212 5.557115 3.719035 1.080660 19 H 4.603748 3.728407 6.003255 4.926242 2.704902 11 12 13 14 15 11 C 0.000000 12 H 2.641341 0.000000 13 H 4.573011 2.493159 0.000000 14 H 1.080388 2.440310 4.761457 0.000000 15 S 4.159445 4.077727 4.023541 4.801995 0.000000 16 O 3.680741 3.019879 3.372787 4.036694 1.414267 17 O 4.502839 5.130696 5.334430 5.272620 1.412198 18 H 2.704076 4.929540 6.002910 3.727958 4.376611 19 H 1.080375 3.721470 5.560939 1.801553 4.627437 16 17 18 19 16 O 0.000000 17 O 2.610878 0.000000 18 H 4.771041 3.997052 0.000000 19 H 4.384383 4.648391 2.087287 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416439 0.9839956 0.8611730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2360685295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000255 -0.000080 0.000150 Rot= 1.000000 0.000068 0.000027 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) = -0.648788560954E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000463979 -0.000202396 0.000388057 2 6 -0.001590423 -0.000417005 0.001278626 3 6 -0.001114651 -0.000322814 0.000843323 4 6 -0.001289357 -0.000369018 0.000898527 5 6 -0.002257831 -0.000612104 0.001661625 6 6 -0.000830128 -0.000258344 0.000601784 7 1 0.000026458 0.000006444 -0.000045504 8 1 0.000004167 -0.000007341 -0.000009928 9 1 -0.000188875 -0.000044960 0.000142323 10 6 0.000026213 -0.000060202 -0.000213669 11 6 0.000221386 0.000058515 -0.000127392 12 1 -0.000300820 -0.000056889 0.000261543 13 1 -0.000047054 -0.000014786 0.000037645 14 1 0.000023796 0.000016416 -0.000021734 15 16 0.002954275 0.001242588 -0.003220933 16 8 0.003594596 0.000392452 -0.002674006 17 8 0.001035477 0.000644428 0.000345415 18 1 0.000068062 0.000001375 -0.000064372 19 1 0.000128689 0.000003643 -0.000081329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594596 RMS 0.001039717 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005667647 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88115 # 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 0.161331 -1.285322 1.641808 2 6 0 0.004874 0.054734 1.678853 3 6 0 -0.915778 0.762366 0.769727 4 6 0 -1.575521 -0.048578 -0.288516 5 6 0 -1.274045 -1.492667 -0.314335 6 6 0 -0.495560 -2.082837 0.615555 7 1 0 -0.678361 2.671268 1.702999 8 1 0 0.797096 -1.810585 2.353661 9 1 0 0.511198 0.668202 2.425402 10 6 0 -1.152339 2.074267 0.937305 11 6 0 -2.426040 0.478710 -1.184561 12 1 0 -1.717940 -2.064678 -1.130322 13 1 0 -0.300688 -3.153245 0.607623 14 1 0 -2.909259 -0.102693 -1.956364 15 16 0 1.678319 0.169425 -0.549791 16 8 0 1.047872 -0.769112 -1.398044 17 8 0 1.909683 1.561449 -0.591384 18 1 0 -1.827339 2.645547 0.316128 19 1 0 -2.693925 1.524906 -1.214761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.472593 1.474738 0.000000 4 C 2.876168 2.525641 1.487539 0.000000 5 C 2.435116 2.828937 2.527591 1.475447 0.000000 6 C 1.456272 2.439312 2.880196 2.474241 1.348717 7 H 4.045175 2.704375 2.138054 3.488352 4.665065 8 H 1.089419 2.135977 3.473163 3.964225 3.392477 9 H 2.133702 1.090891 2.187781 3.497645 3.919516 10 C 3.675445 2.442857 1.343551 2.487608 3.782120 11 C 4.218372 3.779979 2.486080 1.343247 2.443504 12 H 3.438569 3.918094 3.499404 2.189424 1.090905 13 H 2.184521 3.395884 3.966941 3.473790 2.134233 14 H 4.875856 4.661733 3.486240 2.136235 2.702261 15 S 3.036553 2.789343 2.970194 3.271585 3.396240 16 O 3.208291 3.351696 3.301603 2.938097 2.662566 17 O 4.018456 3.324525 3.236416 3.851048 4.420464 18 H 4.600432 3.453453 2.140810 2.772602 4.222373 19 H 4.920352 4.221129 2.771547 2.141171 3.454356 6 7 8 9 10 6 C 0.000000 7 H 4.880314 0.000000 8 H 2.183138 4.763124 0.000000 9 H 3.443446 2.439096 2.496252 0.000000 10 C 4.220947 1.080441 4.571481 2.637955 0.000000 11 C 3.678138 4.024885 5.305516 4.657801 2.944560 12 H 2.131345 5.615837 4.304429 5.008080 4.661100 13 H 1.088031 5.938640 2.460998 4.308937 5.306683 14 H 4.044958 5.105165 5.935510 5.611923 4.024828 15 S 3.340130 4.109529 3.623124 3.234613 3.721896 16 O 2.857033 4.942932 3.901647 4.119785 4.287143 17 O 4.530200 3.632336 4.613215 3.443058 3.460615 18 H 4.921474 1.801173 5.558446 3.718560 1.080670 19 H 4.604202 3.726925 6.003863 4.925195 2.703641 11 12 13 14 15 11 C 0.000000 12 H 2.640676 0.000000 13 H 4.573854 2.492796 0.000000 14 H 1.080375 2.439462 4.762829 0.000000 15 S 4.164656 4.106435 4.036857 4.806076 0.000000 16 O 3.697391 3.065923 3.394909 4.051509 1.413453 17 O 4.508068 5.157413 5.343379 5.277759 1.411733 18 H 2.702904 4.928530 6.003467 3.726606 4.378429 19 H 1.080371 3.720859 5.561813 1.801505 4.625585 16 17 18 19 16 O 0.000000 17 O 2.612458 0.000000 18 H 4.781749 3.995520 0.000000 19 H 4.392853 4.645766 2.085768 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2389969 0.9756968 0.8555499 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7537020937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000279 -0.000093 0.000171 Rot= 1.000000 0.000067 0.000024 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) = -0.705915635871E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 -0.000503381 -0.000193337 0.000391198 2 6 -0.001389119 -0.000365068 0.001099432 3 6 -0.000999735 -0.000282089 0.000747675 4 6 -0.001161473 -0.000325002 0.000801215 5 6 -0.002017898 -0.000534001 0.001486872 6 6 -0.000856053 -0.000244355 0.000614307 7 1 0.000020360 0.000002705 -0.000035800 8 1 -0.000006541 -0.000007833 -0.000002590 9 1 -0.000159621 -0.000038801 0.000119705 10 6 -0.000020078 -0.000073843 -0.000139422 11 6 0.000154986 0.000011077 -0.000081541 12 1 -0.000262785 -0.000047938 0.000231885 13 1 -0.000057657 -0.000016055 0.000044347 14 1 0.000017401 0.000009547 -0.000015398 15 16 0.002777897 0.001128222 -0.002947724 16 8 0.003350983 0.000398549 -0.002493620 17 8 0.000950541 0.000581782 0.000297890 18 1 0.000053256 -0.000000875 -0.000049646 19 1 0.000108916 -0.000002684 -0.000068784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350983 RMS 0.000955646 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005550971 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.18623 # 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 0.157310 -1.286774 1.644984 2 6 0 -0.005407 0.052074 1.686878 3 6 0 -0.923115 0.759962 0.775208 4 6 0 -1.583837 -0.051151 -0.282235 5 6 0 -1.289079 -1.496494 -0.303216 6 6 0 -0.502305 -2.084800 0.620453 7 1 0 -0.676659 2.671754 1.700273 8 1 0 0.796345 -1.811711 2.354084 9 1 0 0.497875 0.665154 2.435774 10 6 0 -1.152710 2.073902 0.936528 11 6 0 -2.425321 0.478716 -1.185319 12 1 0 -1.742368 -2.070543 -1.112579 13 1 0 -0.306432 -3.155085 0.612122 14 1 0 -2.908090 -0.102156 -1.957786 15 16 0 1.686290 0.172573 -0.558096 16 8 0 1.066922 -0.766832 -1.412311 17 8 0 1.915090 1.564846 -0.589752 18 1 0 -1.823567 2.646129 0.311735 19 1 0 -2.685527 1.526666 -1.221127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.472439 1.474597 0.000000 4 C 2.876200 2.525767 1.487495 0.000000 5 C 2.435468 2.829549 2.527552 1.475242 0.000000 6 C 1.456571 2.439343 2.879878 2.473920 1.348436 7 H 4.045801 2.704346 2.138092 3.488198 4.665118 8 H 1.089379 2.135805 3.473168 3.964216 3.392579 9 H 2.133391 1.090874 2.187620 3.497740 3.920203 10 C 3.675895 2.442769 1.343569 2.487389 3.781969 11 C 4.218714 3.779884 2.485837 1.343285 2.443483 12 H 3.439073 3.919119 3.499524 2.189188 1.090904 13 H 2.184593 3.395819 3.966672 3.473621 2.134095 14 H 4.876469 4.661860 3.486062 2.136287 2.702403 15 S 3.053038 2.813587 2.988599 3.289359 3.421048 16 O 3.231840 3.380159 3.328150 2.969140 2.704300 17 O 4.026856 3.340634 3.250593 3.866329 4.440789 18 H 4.600995 3.453382 2.140852 2.772290 4.221987 19 H 4.920545 4.220659 2.771152 2.141202 3.454291 6 7 8 9 10 6 C 0.000000 7 H 4.880698 0.000000 8 H 2.183241 4.764312 0.000000 9 H 3.443544 2.438634 2.496121 0.000000 10 C 4.221105 1.080444 4.572338 2.637563 0.000000 11 C 3.678371 4.024161 5.305898 4.657482 2.943873 12 H 2.131047 5.615804 4.304626 5.009345 4.660789 13 H 1.088093 5.939124 2.460732 4.308926 5.306951 14 H 4.045491 5.104436 5.936130 5.611839 4.024133 15 S 3.357776 4.114568 3.634581 3.258562 3.729461 16 O 2.886459 4.955011 3.917999 4.145137 4.302742 17 O 4.541840 3.631338 4.617239 3.460022 3.464111 18 H 4.921659 1.801136 5.559448 3.718184 1.080675 19 H 4.604407 3.725770 6.004193 4.924345 2.702679 11 12 13 14 15 11 C 0.000000 12 H 2.640158 0.000000 13 H 4.574384 2.492536 0.000000 14 H 1.080364 2.438817 4.763762 0.000000 15 S 4.170429 4.134576 4.051378 4.810711 0.000000 16 O 3.714657 3.111529 3.418799 4.066947 1.412721 17 O 4.513706 5.183280 5.353262 5.283321 1.411303 18 H 2.702028 4.927703 6.003834 3.725586 4.381117 19 H 1.080365 3.720382 5.562346 1.801461 4.624496 16 17 18 19 16 O 0.000000 17 O 2.613946 0.000000 18 H 4.793284 3.994922 0.000000 19 H 4.401995 4.643896 2.084668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2364849 0.9672764 0.8498235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2698943969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000307 -0.000106 0.000195 Rot= 1.000000 0.000067 0.000021 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) = -0.758085650909E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000534613 -0.000186882 0.000395567 2 6 -0.001209208 -0.000317423 0.000941818 3 6 -0.000891990 -0.000247128 0.000658899 4 6 -0.001040565 -0.000286137 0.000711092 5 6 -0.001799548 -0.000464088 0.001324833 6 6 -0.000871320 -0.000233046 0.000623118 7 1 0.000014123 -0.000000240 -0.000026969 8 1 -0.000015774 -0.000008614 0.000004233 9 1 -0.000133378 -0.000032881 0.000099731 10 6 -0.000064693 -0.000083609 -0.000075006 11 6 0.000092701 -0.000024972 -0.000040399 12 1 -0.000228942 -0.000040362 0.000203882 13 1 -0.000066159 -0.000017118 0.000050060 14 1 0.000010955 0.000004158 -0.000009604 15 16 0.002615114 0.001021459 -0.002699597 16 8 0.003120533 0.000402649 -0.002320394 17 8 0.000872342 0.000524071 0.000252988 18 1 0.000039623 -0.000002589 -0.000036921 19 1 0.000090800 -0.000007248 -0.000057330 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120533 RMS 0.000878876 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005348264 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49130 # 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 0.152667 -1.288287 1.648488 2 6 0 -0.015181 0.049520 1.694392 3 6 0 -0.930265 0.757665 0.780486 4 6 0 -1.591975 -0.053625 -0.276144 5 6 0 -1.303712 -1.500153 -0.292381 6 6 0 -0.509788 -2.086831 0.625843 7 1 0 -0.675442 2.671970 1.698114 8 1 0 0.794577 -1.812930 2.355145 9 1 0 0.485712 0.662275 2.445127 10 6 0 -1.153481 2.073393 0.936176 11 6 0 -2.425012 0.478448 -1.185783 12 1 0 -1.765639 -2.076044 -1.095518 13 1 0 -0.313526 -3.157103 0.617534 14 1 0 -2.907429 -0.102042 -1.958745 15 16 0 1.694511 0.175693 -0.566412 16 8 0 1.086297 -0.764342 -1.426839 17 8 0 1.920523 1.568209 -0.588244 18 1 0 -1.820642 2.646469 0.308209 19 1 0 -2.677984 1.527965 -1.226935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.472263 1.474474 0.000000 4 C 2.876173 2.525853 1.487453 0.000000 5 C 2.435754 2.830029 2.527498 1.475060 0.000000 6 C 1.456819 2.439350 2.879561 2.473588 1.348200 7 H 4.046215 2.704293 2.138116 3.488064 4.665126 8 H 1.089342 2.135655 3.473124 3.964149 3.392646 9 H 2.133130 1.090855 2.187492 3.497801 3.920724 10 C 3.676180 2.442679 1.343579 2.487208 3.781818 11 C 4.218870 3.779771 2.485647 1.343314 2.443428 12 H 3.439481 3.919914 3.499592 2.188998 1.090897 13 H 2.184645 3.395742 3.966399 3.473423 2.133986 14 H 4.876832 4.661918 3.485923 2.136330 2.702478 15 S 3.070228 2.837288 3.007037 3.307239 3.445706 16 O 3.256351 3.408477 3.354894 3.000394 2.746007 17 O 4.035821 3.356158 3.264567 3.881417 4.460725 18 H 4.601369 3.453308 2.140887 2.772050 4.221658 19 H 4.920560 4.220246 2.770852 2.141225 3.454202 6 7 8 9 10 6 C 0.000000 7 H 4.880921 0.000000 8 H 2.183318 4.765183 0.000000 9 H 3.443602 2.438274 2.496023 0.000000 10 C 4.221150 1.080446 4.572954 2.637260 0.000000 11 C 3.678413 4.023604 5.306066 4.657211 2.943357 12 H 2.130813 5.615741 4.304767 5.010303 4.660509 13 H 1.088150 5.939421 2.460485 4.308889 5.307084 14 H 4.045759 5.103873 5.936467 5.611744 4.023608 15 S 3.376303 4.120212 3.646916 3.281359 3.737658 16 O 2.917185 4.967625 3.935486 4.169899 4.318934 17 O 4.554090 3.631081 4.622056 3.475735 3.468223 18 H 4.921723 1.801102 5.560176 3.717891 1.080677 19 H 4.604412 3.724893 6.004295 4.923660 2.701971 11 12 13 14 15 11 C 0.000000 12 H 2.639763 0.000000 13 H 4.574664 2.492362 0.000000 14 H 1.080354 2.438345 4.764340 0.000000 15 S 4.176810 4.162080 4.067121 4.815971 0.000000 16 O 3.732549 3.156561 3.444455 4.083064 1.412065 17 O 4.519768 5.208233 5.364089 5.289341 1.410907 18 H 2.701405 4.927028 6.004042 3.724849 4.384745 19 H 1.080359 3.720017 5.562606 1.801420 4.624245 16 17 18 19 16 O 0.000000 17 O 2.615334 0.000000 18 H 4.805655 3.995321 0.000000 19 H 4.411853 4.642823 2.083927 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341000 0.9587482 0.8439973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7850081115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000336 -0.000118 0.000219 Rot= 1.000000 0.000065 0.000019 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) = -0.805771140222E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-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 -0.000557252 -0.000181825 0.000399698 2 6 -0.001050726 -0.000274815 0.000805233 3 6 -0.000793049 -0.000217362 0.000578298 4 6 -0.000928128 -0.000252109 0.000628966 5 6 -0.001601372 -0.000402050 0.001175892 6 6 -0.000875174 -0.000223265 0.000626636 7 1 0.000008088 -0.000002437 -0.000019163 8 1 -0.000023512 -0.000009502 0.000010392 9 1 -0.000110418 -0.000027466 0.000082406 10 6 -0.000105714 -0.000089857 -0.000020658 11 6 0.000036387 -0.000051070 -0.000004686 12 1 -0.000198999 -0.000034023 0.000177819 13 1 -0.000072502 -0.000017809 0.000054550 14 1 0.000004880 0.000000111 -0.000004541 15 16 0.002464279 0.000922856 -0.002475850 16 8 0.002900253 0.000403777 -0.002152921 17 8 0.000801053 0.000470990 0.000211149 18 1 0.000027439 -0.000003855 -0.000026174 19 1 0.000074471 -0.000010288 -0.000047045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900253 RMS 0.000808794 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005081608 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 5.79638 # 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 0.147409 -1.289871 1.652340 2 6 0 -0.024456 0.047075 1.701416 3 6 0 -0.937210 0.755471 0.785549 4 6 0 -1.599907 -0.055999 -0.270267 5 6 0 -1.317909 -1.503641 -0.281870 6 6 0 -0.517972 -2.088936 0.631712 7 1 0 -0.674780 2.671934 1.696532 8 1 0 0.791786 -1.814263 2.356881 9 1 0 0.474703 0.659582 2.453478 10 6 0 -1.154682 2.072746 0.936245 11 6 0 -2.425134 0.477940 -1.185943 12 1 0 -1.787705 -2.081180 -1.079226 13 1 0 -0.321912 -3.159300 0.623843 14 1 0 -2.907322 -0.102295 -1.959228 15 16 0 1.702986 0.178779 -0.574743 16 8 0 1.105935 -0.761646 -1.441572 17 8 0 1.925982 1.571530 -0.586879 18 1 0 -1.818600 2.646569 0.305531 19 1 0 -2.671335 1.528850 -1.232144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.472073 1.474366 0.000000 4 C 2.876103 2.525906 1.487414 0.000000 5 C 2.435985 2.830400 2.527430 1.474898 0.000000 6 C 1.457023 2.439337 2.879249 2.473253 1.347999 7 H 4.046461 2.704225 2.138128 3.487948 4.665096 8 H 1.089306 2.135524 3.473045 3.964038 3.392684 9 H 2.132911 1.090836 2.187391 3.497835 3.921112 10 C 3.676332 2.442589 1.343583 2.487056 3.781665 11 C 4.218883 3.779648 2.485503 1.343336 2.443349 12 H 3.439809 3.920521 3.499617 2.188845 1.090887 13 H 2.184681 3.395656 3.966128 3.473210 2.133901 14 H 4.877001 4.661925 3.485816 2.136368 2.702505 15 S 3.088146 2.860472 3.025492 3.325196 3.470175 16 O 3.281781 3.436595 3.381739 3.031745 2.787559 17 O 4.045372 3.371122 3.278319 3.896278 4.480238 18 H 4.601591 3.453233 2.140915 2.771866 4.221371 19 H 4.920442 4.219881 2.770630 2.141240 3.454096 6 7 8 9 10 6 C 0.000000 7 H 4.881016 0.000000 8 H 2.183373 4.765799 0.000000 9 H 3.443629 2.437999 2.495953 0.000000 10 C 4.221105 1.080449 4.573377 2.637029 0.000000 11 C 3.678313 4.023185 5.306069 4.656977 2.942981 12 H 2.130632 5.615651 4.304863 5.011014 4.660251 13 H 1.088201 5.939568 2.460257 4.308830 5.307109 14 H 4.045826 5.103448 5.936584 5.611642 4.023222 15 S 3.395691 4.126534 3.660180 3.303024 3.746526 16 O 2.949115 4.980775 3.954104 4.194015 4.335687 17 O 4.566933 3.631641 4.627711 3.490219 3.472983 18 H 4.921690 1.801070 5.560681 3.717665 1.080676 19 H 4.604270 3.724248 6.004224 4.923108 2.701475 11 12 13 14 15 11 C 0.000000 12 H 2.639469 0.000000 13 H 4.574755 2.492255 0.000000 14 H 1.080346 2.438018 4.764649 0.000000 15 S 4.183831 4.188895 4.084065 4.821902 0.000000 16 O 3.751050 3.200878 3.471805 4.099871 1.411475 17 O 4.526260 5.232224 5.375837 5.295834 1.410542 18 H 2.700987 4.926471 6.004125 3.724340 4.389355 19 H 1.080352 3.719745 5.562663 1.801382 4.624884 16 17 18 19 16 O 0.000000 17 O 2.616617 0.000000 18 H 4.818839 3.996748 0.000000 19 H 4.422443 4.642576 2.083482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318331 0.9501299 0.8380780 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2995810554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000366 -0.000128 0.000242 Rot= 1.000000 0.000064 0.000016 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) = -0.849402646583E-02 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-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 -0.000571280 -0.000177062 0.000402385 2 6 -0.000913335 -0.000237657 0.000688824 3 6 -0.000703923 -0.000192103 0.000506624 4 6 -0.000825178 -0.000222500 0.000555184 5 6 -0.001422139 -0.000347564 0.001040277 6 6 -0.000867597 -0.000213960 0.000623746 7 1 0.000002521 -0.000003991 -0.000012441 8 1 -0.000029767 -0.000010346 0.000015748 9 1 -0.000090854 -0.000022741 0.000067658 10 6 -0.000141596 -0.000093084 0.000023843 11 6 -0.000012640 -0.000068828 0.000025213 12 1 -0.000172646 -0.000028757 0.000153942 13 1 -0.000076704 -0.000018021 0.000057673 14 1 -0.000000520 -0.000002792 -0.000000299 15 16 0.002324048 0.000832623 -0.002274934 16 8 0.002688160 0.000401399 -0.001990686 17 8 0.000736531 0.000422226 0.000172517 18 1 0.000016922 -0.000004751 -0.000017308 19 1 0.000059998 -0.000012090 -0.000037966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688160 RMS 0.000744750 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004780855 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10145 # 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 0.141555 -1.291532 1.656553 2 6 0 -0.033262 0.044736 1.707987 3 6 0 -0.943944 0.753375 0.790399 4 6 0 -1.607613 -0.058275 -0.264615 5 6 0 -1.331642 -1.506961 -0.271714 6 6 0 -0.526797 -2.091112 0.638032 7 1 0 -0.674716 2.671673 1.695525 8 1 0 0.787987 -1.815723 2.359307 9 1 0 0.464786 0.657081 2.460889 10 6 0 -1.156324 2.071972 0.936717 11 6 0 -2.425692 0.477227 -1.185798 12 1 0 -1.808542 -2.085956 -1.063763 13 1 0 -0.331484 -3.161666 0.630998 14 1 0 -2.907784 -0.102859 -1.959246 15 16 0 1.711722 0.181822 -0.583098 16 8 0 1.125761 -0.758753 -1.456444 17 8 0 1.931471 1.574800 -0.585672 18 1 0 -1.817436 2.646444 0.303655 19 1 0 -2.665592 1.529368 -1.236734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.471877 1.474272 0.000000 4 C 2.876004 2.525935 1.487376 0.000000 5 C 2.436171 2.830683 2.527353 1.474755 0.000000 6 C 1.457191 2.439309 2.878946 2.472925 1.347830 7 H 4.046580 2.704148 2.138131 3.487844 4.665036 8 H 1.089272 2.135410 3.472941 3.963898 3.392702 9 H 2.132727 1.090816 2.187311 3.497848 3.921396 10 C 3.676386 2.442501 1.343582 2.486928 3.781508 11 C 4.218795 3.779519 2.485396 1.343352 2.443256 12 H 3.440073 3.920977 3.499606 2.188721 1.090876 13 H 2.184704 3.395564 3.965862 3.472991 2.133836 14 H 4.877029 4.661894 3.485735 2.136400 2.702497 15 S 3.106804 2.883198 3.043966 3.343212 3.494426 16 O 3.308061 3.464470 3.408594 3.063081 2.828821 17 O 4.055518 3.385578 3.291857 3.910899 4.499303 18 H 4.601699 3.453159 2.140938 2.771725 4.221115 19 H 4.920230 4.219558 2.770470 2.141249 3.453980 6 7 8 9 10 6 C 0.000000 7 H 4.881013 0.000000 8 H 2.183411 4.766217 0.000000 9 H 3.443633 2.437792 2.495904 0.000000 10 C 4.220993 1.080452 4.573650 2.636857 0.000000 11 C 3.678114 4.022876 5.305952 4.656774 2.942716 12 H 2.130493 5.615537 4.304926 5.011530 4.660007 13 H 1.088248 5.939602 2.460047 4.308756 5.307052 14 H 4.045751 5.103133 5.936541 5.611535 4.022947 15 S 3.415897 4.133589 3.674400 3.323639 3.756087 16 O 2.982106 4.994441 3.973818 4.217460 4.352946 17 O 4.580332 3.633070 4.634231 3.503556 3.478408 18 H 4.921584 1.801041 5.561013 3.717494 1.080673 19 H 4.604027 3.723787 6.004028 4.922658 2.701147 11 12 13 14 15 11 C 0.000000 12 H 2.639256 0.000000 13 H 4.574714 2.492201 0.000000 14 H 1.080339 2.437806 4.764766 0.000000 15 S 4.191505 4.214987 4.102150 4.828526 0.000000 16 O 3.770109 3.244349 3.500710 4.117341 1.410945 17 O 4.533177 5.255226 5.388447 5.302795 1.410206 18 H 2.700731 4.926004 6.004111 3.724009 4.394957 19 H 1.080346 3.719546 5.562579 1.801345 4.626445 16 17 18 19 16 O 0.000000 17 O 2.617801 0.000000 18 H 4.832776 3.999203 0.000000 19 H 4.433749 4.643160 2.083272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2296745 0.9414407 0.8320749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8142361659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000396 -0.000137 0.000266 Rot= 1.000000 0.000062 0.000014 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) = -0.889364982629E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-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 -0.000577046 -0.000171725 0.000402763 2 6 -0.000796220 -0.000206010 0.000591379 3 6 -0.000625082 -0.000170648 0.000444114 4 6 -0.000732260 -0.000196824 0.000489723 5 6 -0.001260693 -0.000300193 0.000917977 6 6 -0.000849241 -0.000204356 0.000613903 7 1 -0.000002398 -0.000005016 -0.000006802 8 1 -0.000034614 -0.000011018 0.000020222 9 1 -0.000074661 -0.000018810 0.000055385 10 6 -0.000171276 -0.000093866 0.000059088 11 6 -0.000053644 -0.000079896 0.000049313 12 1 -0.000149554 -0.000024408 0.000132414 13 1 -0.000078857 -0.000017719 0.000059371 14 1 -0.000005048 -0.000004754 0.000003099 15 16 0.002193323 0.000750647 -0.002094722 16 8 0.002483264 0.000395374 -0.001833963 17 8 0.000678410 0.000377499 0.000137020 18 1 0.000008181 -0.000005350 -0.000010186 19 1 0.000047415 -0.000012929 -0.000030098 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483264 RMS 0.000686113 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004474559 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.40653 # 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 0.135138 -1.293271 1.661128 2 6 0 -0.041653 0.042496 1.714162 3 6 0 -0.950480 0.751367 0.795049 4 6 0 -1.615088 -0.060459 -0.259188 5 6 0 -1.344894 -1.510117 -0.261931 6 6 0 -0.536183 -2.093352 0.644757 7 1 0 -0.675269 2.671211 1.695071 8 1 0 0.783219 -1.817314 2.362422 9 1 0 0.455848 0.654763 2.467460 10 6 0 -1.158405 2.071085 0.937568 11 6 0 -2.426676 0.476345 -1.185359 12 1 0 -1.828151 -2.090384 -1.049163 13 1 0 -0.342103 -3.164181 0.638916 14 1 0 -2.908801 -0.103675 -1.958826 15 16 0 1.720723 0.184819 -0.591489 16 8 0 1.145690 -0.755676 -1.471389 17 8 0 1.936996 1.578012 -0.584638 18 1 0 -1.817114 2.646110 0.302515 19 1 0 -2.660744 1.529570 -1.240704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.471680 1.474189 0.000000 4 C 2.875887 2.525947 1.487340 0.000000 5 C 2.436323 2.830899 2.527267 1.474626 0.000000 6 C 1.457330 2.439269 2.878655 2.472611 1.347686 7 H 4.046608 2.704067 2.138126 3.487751 4.664950 8 H 1.089240 2.135309 3.472822 3.963742 3.392707 9 H 2.132572 1.090796 2.187247 3.497846 3.921601 10 C 3.676368 2.442418 1.343578 2.486818 3.781347 11 C 4.218640 3.779390 2.485319 1.343364 2.443155 12 H 3.440286 3.921316 3.499568 2.188619 1.090863 13 H 2.184715 3.395468 3.965604 3.472776 2.133786 14 H 4.876963 4.661840 3.485677 2.136430 2.702469 15 S 3.126198 2.905556 3.062482 3.361283 3.518441 16 O 3.335099 3.492077 3.435382 3.094294 2.869665 17 O 4.066255 3.399610 3.305208 3.925278 4.517908 18 H 4.601721 3.453088 2.140957 2.771613 4.220879 19 H 4.919961 4.219273 2.770360 2.141252 3.453861 6 7 8 9 10 6 C 0.000000 7 H 4.880939 0.000000 8 H 2.183436 4.766488 0.000000 9 H 3.443619 2.437637 2.495871 0.000000 10 C 4.220833 1.080454 4.573812 2.636730 0.000000 11 C 3.677856 4.022654 5.305756 4.656594 2.942538 12 H 2.130388 5.615403 4.304966 5.011898 4.659774 13 H 1.088291 5.939551 2.459852 4.308670 5.306935 14 H 4.045587 5.102903 5.936392 5.611426 4.022757 15 S 3.436858 4.141411 3.689585 3.343341 3.766351 16 O 3.015982 5.008584 3.994567 4.240254 4.370641 17 O 4.594230 3.635394 4.641617 3.515891 3.484500 18 H 4.921424 1.801013 5.561214 3.717365 1.080668 19 H 4.603725 3.723470 6.003751 4.922287 2.700950 11 12 13 14 15 11 C 0.000000 12 H 2.639106 0.000000 13 H 4.574588 2.492186 0.000000 14 H 1.080333 2.437685 4.764756 0.000000 15 S 4.199832 4.240345 4.121280 4.835839 0.000000 16 O 3.789655 3.286860 3.530979 4.135408 1.410467 17 O 4.540504 5.277239 5.401831 5.310200 1.409897 18 H 2.700596 4.925600 6.004025 3.723811 4.401533 19 H 1.080340 3.719404 5.562407 1.801311 4.628941 16 17 18 19 16 O 0.000000 17 O 2.618892 0.000000 18 H 4.847380 4.002651 0.000000 19 H 4.445729 4.644566 2.083243 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276143 0.9326999 0.8259986 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3295876840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000425 -0.000144 0.000288 Rot= 1.000000 0.000060 0.000012 0.000054 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) = -0.925997752597E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000575239 -0.000165320 0.000400353 2 6 -0.000698151 -0.000179603 0.000511388 3 6 -0.000556477 -0.000152326 0.000390595 4 6 -0.000649480 -0.000174575 0.000432274 5 6 -0.001115857 -0.000259386 0.000808670 6 6 -0.000821300 -0.000193980 0.000597185 7 1 -0.000006557 -0.000005629 -0.000002190 8 1 -0.000038152 -0.000011448 0.000023779 9 1 -0.000061669 -0.000015676 0.000045432 10 6 -0.000194266 -0.000092736 0.000085908 11 6 -0.000086409 -0.000085796 0.000067926 12 1 -0.000129394 -0.000020826 0.000113294 13 1 -0.000079133 -0.000016945 0.000059686 14 1 -0.000008613 -0.000005977 0.000005683 15 16 0.002071191 0.000676579 -0.001932903 16 8 0.002285440 0.000385905 -0.001683537 17 8 0.000626161 0.000336523 0.000104486 18 1 0.000001233 -0.000005712 -0.000004640 19 1 0.000036672 -0.000013073 -0.000023390 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285440 RMS 0.000632313 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004185791 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.71162 # 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 0.128195 -1.295085 1.666059 2 6 0 -0.049703 0.040343 1.720015 3 6 0 -0.956842 0.749437 0.799525 4 6 0 -1.622337 -0.062557 -0.253976 5 6 0 -1.357659 -1.513118 -0.252528 6 6 0 -0.546040 -2.095643 0.651832 7 1 0 -0.676435 2.670578 1.695140 8 1 0 0.777537 -1.819032 2.366209 9 1 0 0.447734 0.652611 2.473326 10 6 0 -1.160907 2.070099 0.938770 11 6 0 -2.428062 0.475325 -1.184643 12 1 0 -1.846558 -2.094485 -1.035436 13 1 0 -0.353602 -3.166816 0.647488 14 1 0 -2.910335 -0.104692 -1.958011 15 16 0 1.729996 0.187764 -0.599931 16 8 0 1.165634 -0.752430 -1.486344 17 8 0 1.942567 1.581161 -0.583795 18 1 0 -1.817565 2.645594 0.302030 19 1 0 -2.656760 1.529501 -1.244068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.471489 1.474116 0.000000 4 C 2.875765 2.525946 1.487306 0.000000 5 C 2.436448 2.831063 2.527177 1.474511 0.000000 6 C 1.457445 2.439222 2.878376 2.472315 1.347564 7 H 4.046573 2.703988 2.138116 3.487665 4.664846 8 H 1.089209 2.135221 3.472694 3.963580 3.392703 9 H 2.132440 1.090776 2.187195 3.497833 3.921748 10 C 3.676302 2.442341 1.343571 2.486721 3.781183 11 C 4.218448 3.779264 2.485266 1.343373 2.443052 12 H 3.440460 3.921567 3.499509 2.188536 1.090850 13 H 2.184718 3.395370 3.965356 3.472571 2.133748 14 H 4.876841 4.661772 3.485638 2.136457 2.702431 15 S 3.146318 2.927664 3.081080 3.379420 3.542217 16 O 3.362796 3.519414 3.462038 3.125290 2.909976 17 O 4.077570 3.413327 3.318420 3.939432 4.536054 18 H 4.601685 3.453021 2.140971 2.771523 4.220656 19 H 4.919664 4.219019 2.770287 2.141252 3.453743 6 7 8 9 10 6 C 0.000000 7 H 4.880816 0.000000 8 H 2.183451 4.766652 0.000000 9 H 3.443592 2.437524 2.495849 0.000000 10 C 4.220641 1.080456 4.573893 2.636639 0.000000 11 C 3.677570 4.022497 5.305515 4.656433 2.942426 12 H 2.130310 5.615252 4.304990 5.012157 4.659546 13 H 1.088330 5.939441 2.459674 4.308577 5.306776 14 H 4.045374 5.102739 5.936180 5.611317 4.022630 15 S 3.458497 4.150016 3.705725 3.362319 3.777315 16 O 3.050549 5.023151 4.016270 4.262453 4.388695 17 O 4.608560 3.638619 4.649853 3.527423 3.491248 18 H 4.921227 1.800988 5.561320 3.717269 1.080662 19 H 4.603395 3.723263 6.003429 4.921975 2.700852 11 12 13 14 15 11 C 0.000000 12 H 2.639002 0.000000 13 H 4.574416 2.492197 0.000000 14 H 1.080326 2.437630 4.764673 0.000000 15 S 4.208804 4.264981 4.141333 4.843819 0.000000 16 O 3.809601 3.328322 3.562384 4.153981 1.410034 17 O 4.548218 5.298284 5.415878 5.318009 1.409610 18 H 2.700550 4.925242 6.003886 3.723708 4.409042 19 H 1.080334 3.719305 5.562186 1.801278 4.632364 16 17 18 19 16 O 0.000000 17 O 2.619898 0.000000 18 H 4.862543 4.007030 0.000000 19 H 4.458319 4.646766 2.083346 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256424 0.9239249 0.8198599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8461665754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000452 -0.000149 0.000308 Rot= 1.000000 0.000057 0.000010 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) = -0.959599466711E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566857 -0.000157705 0.000395062 2 6 -0.000617475 -0.000157906 0.000447035 3 6 -0.000497671 -0.000136569 0.000345569 4 6 -0.000576550 -0.000155278 0.000382356 5 6 -0.000986417 -0.000224463 0.000711715 6 6 -0.000785299 -0.000182662 0.000574229 7 1 -0.000009923 -0.000005930 0.000001477 8 1 -0.000040523 -0.000011603 0.000026444 9 1 -0.000051585 -0.000013268 0.000037617 10 6 -0.000210566 -0.000090161 0.000105299 11 6 -0.000111204 -0.000087861 0.000081584 12 1 -0.000111833 -0.000017878 0.000096541 13 1 -0.000077771 -0.000015799 0.000058740 14 1 -0.000011214 -0.000006646 0.000007523 15 16 0.001956851 0.000609907 -0.001787198 16 8 0.002095186 0.000373405 -0.001540463 17 8 0.000579193 0.000299035 0.000074721 18 1 -0.000004010 -0.000005883 -0.000000489 19 1 0.000027668 -0.000012737 -0.000017761 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095186 RMS 0.000582872 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003927928 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 7.01671 # 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 0.120770 -1.296964 1.671334 2 6 0 -0.057502 0.038262 1.725629 3 6 0 -0.963067 0.747573 0.803860 4 6 0 -1.629374 -0.064577 -0.248961 5 6 0 -1.369939 -1.515971 -0.243505 6 6 0 -0.556269 -2.097970 0.659194 7 1 0 -0.678193 2.669799 1.695697 8 1 0 0.771006 -1.820868 2.370641 9 1 0 0.440257 0.650595 2.478646 10 6 0 -1.163804 2.069031 0.940286 11 6 0 -2.429820 0.474195 -1.183669 12 1 0 -1.863801 -2.098281 -1.022570 13 1 0 -0.365797 -3.169536 0.656591 14 1 0 -2.912326 -0.105864 -1.956851 15 16 0 1.739547 0.190655 -0.608440 16 8 0 1.185512 -0.749031 -1.501255 17 8 0 1.948192 1.584240 -0.583158 18 1 0 -1.818697 2.644924 0.302103 19 1 0 -2.653591 1.529204 -1.246853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.471305 1.474051 0.000000 4 C 2.875642 2.525939 1.487274 0.000000 5 C 2.436552 2.831187 2.527083 1.474409 0.000000 6 C 1.457539 2.439169 2.878112 2.472042 1.347460 7 H 4.046498 2.703912 2.138102 3.487585 4.664728 8 H 1.089179 2.135142 3.472564 3.963420 3.392693 9 H 2.132325 1.090756 2.187151 3.497811 3.921852 10 C 3.676205 2.442271 1.343562 2.486634 3.781017 11 C 4.218242 3.779147 2.485231 1.343379 2.442952 12 H 3.440603 3.921751 3.499436 2.188465 1.090838 13 H 2.184714 3.395270 3.965118 3.472380 2.133718 14 H 4.876692 4.661701 3.485612 2.136483 2.702390 15 S 3.167147 2.949659 3.099818 3.397645 3.565761 16 O 3.391051 3.546505 3.488520 3.155994 2.949654 17 O 4.089443 3.426857 3.331555 3.953385 4.553752 18 H 4.601610 3.452958 2.140983 2.771445 4.220440 19 H 4.919362 4.218795 2.770242 2.141248 3.453629 6 7 8 9 10 6 C 0.000000 7 H 4.880659 0.000000 8 H 2.183460 4.766741 0.000000 9 H 3.443557 2.437443 2.495834 0.000000 10 C 4.220428 1.080456 4.573917 2.636574 0.000000 11 C 3.677278 4.022390 5.305254 4.656288 2.942361 12 H 2.130251 5.615089 4.305002 5.012336 4.659323 13 H 1.088365 5.939290 2.459511 4.308481 5.306588 14 H 4.045143 5.102623 5.935938 5.611210 4.022549 15 S 3.480729 4.159407 3.722797 3.380798 3.788970 16 O 3.085608 5.038085 4.038839 4.284153 4.407026 17 O 4.623249 3.642735 4.658911 3.538390 3.498631 18 H 4.921005 1.800965 5.561359 3.717199 1.080656 19 H 4.603060 3.723138 6.003091 4.921706 2.700825 11 12 13 14 15 11 C 0.000000 12 H 2.638932 0.000000 13 H 4.574224 2.492225 0.000000 14 H 1.080319 2.437624 4.764554 0.000000 15 S 4.218400 4.288922 4.162170 4.852428 0.000000 16 O 3.829852 3.368668 3.594676 4.172950 1.409640 17 O 4.556292 5.318395 5.430460 5.326173 1.409344 18 H 2.700565 4.924915 6.003709 3.723671 4.417423 19 H 1.080328 3.719236 5.561947 1.801246 4.636695 16 17 18 19 16 O 0.000000 17 O 2.620827 0.000000 18 H 4.878146 4.012255 0.000000 19 H 4.471441 4.649723 2.083541 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237484 0.9151308 0.8136693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3643808052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000476 -0.000153 0.000326 Rot= 1.000000 0.000055 0.000010 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) = -0.990433955042E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-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=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.15D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 -0.000553063 -0.000149013 0.000387125 2 6 -0.000552265 -0.000140214 0.000396363 3 6 -0.000447881 -0.000122911 0.000308272 4 6 -0.000512835 -0.000138488 0.000339322 5 6 -0.000871044 -0.000194689 0.000626202 6 6 -0.000743034 -0.000170491 0.000546072 7 1 -0.000012517 -0.000006000 0.000004307 8 1 -0.000041889 -0.000011496 0.000028297 9 1 -0.000044040 -0.000011466 0.000031725 10 6 -0.000220603 -0.000086509 0.000118340 11 6 -0.000128701 -0.000087194 0.000090982 12 1 -0.000096565 -0.000015444 0.000082023 13 1 -0.000075036 -0.000014415 0.000056719 14 1 -0.000012911 -0.000006910 0.000008709 15 16 0.001849567 0.000549988 -0.001655531 16 8 0.001913380 0.000358429 -0.001405855 17 8 0.000536904 0.000264824 0.000047564 18 1 -0.000007712 -0.000005897 0.000002462 19 1 0.000020247 -0.000012103 -0.000013098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913380 RMS 0.000537402 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003705666 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32181 # 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 0.112906 -1.298901 1.676939 2 6 0 -0.065148 0.036239 1.731097 3 6 0 -0.969197 0.745764 0.808098 4 6 0 -1.636219 -0.066527 -0.244120 5 6 0 -1.381739 -1.518685 -0.234853 6 6 0 -0.566768 -2.100315 0.666777 7 1 0 -0.680509 2.668901 1.696700 8 1 0 0.763697 -1.822806 2.375683 9 1 0 0.433210 0.648684 2.483597 10 6 0 -1.167059 2.067896 0.942083 11 6 0 -2.431910 0.472981 -1.182464 12 1 0 -1.879929 -2.101796 -1.010540 13 1 0 -0.378497 -3.172304 0.666090 14 1 0 -2.914703 -0.107150 -1.955403 15 16 0 1.749382 0.193490 -0.617031 16 8 0 1.205246 -0.745495 -1.516079 17 8 0 1.953882 1.587244 -0.582744 18 1 0 -1.820402 2.644131 0.302633 19 1 0 -2.651179 1.528717 -1.249094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.471130 1.473994 0.000000 4 C 2.875526 2.525927 1.487245 0.000000 5 C 2.436641 2.831283 2.526987 1.474316 0.000000 6 C 1.457618 2.439112 2.877861 2.471791 1.347370 7 H 4.046399 2.703841 2.138086 3.487510 4.664600 8 H 1.089151 2.135071 3.472434 3.963266 3.392681 9 H 2.132224 1.090736 2.187114 3.497785 3.921926 10 C 3.676090 2.442207 1.343553 2.486554 3.780850 11 C 4.218037 3.779040 2.485211 1.343385 2.442858 12 H 3.440723 3.921887 3.499353 2.188404 1.090826 13 H 2.184704 3.395170 3.964890 3.472204 2.133694 14 H 4.876535 4.661631 3.485598 2.136507 2.702351 15 S 3.188664 2.971692 3.118762 3.415987 3.589084 16 O 3.419771 3.573397 3.514805 3.186346 2.988621 17 O 4.101852 3.440343 3.344686 3.967172 4.571017 18 H 4.601510 3.452901 2.140991 2.771377 4.220231 19 H 4.919070 4.218599 2.770219 2.141242 3.453522 6 7 8 9 10 6 C 0.000000 7 H 4.880481 0.000000 8 H 2.183463 4.766779 0.000000 9 H 3.443514 2.437386 2.495823 0.000000 10 C 4.220204 1.080456 4.573903 2.636529 0.000000 11 C 3.676995 4.022320 5.304993 4.656156 2.942329 12 H 2.130207 5.614918 4.305009 5.012459 4.659104 13 H 1.088397 5.939111 2.459362 4.308382 5.306383 14 H 4.044914 5.102542 5.935690 5.611107 4.022500 15 S 3.503463 4.169578 3.740770 3.399030 3.801297 16 O 3.120966 5.053327 4.062189 4.305483 4.425557 17 O 4.638218 3.647720 4.668755 3.549054 3.506621 18 H 4.920768 1.800942 5.561351 3.717146 1.080648 19 H 4.602738 3.723071 6.002757 4.921472 2.700848 11 12 13 14 15 11 C 0.000000 12 H 2.638885 0.000000 13 H 4.574031 2.492263 0.000000 14 H 1.080313 2.437650 4.764425 0.000000 15 S 4.228597 4.312202 4.183639 4.861616 0.000000 16 O 3.850309 3.407848 3.627604 4.192191 1.409278 17 O 4.564693 5.337615 5.445446 5.334630 1.409094 18 H 2.700620 4.924610 6.003508 3.723676 4.426600 19 H 1.080323 3.719187 5.561709 1.801215 4.641904 16 17 18 19 16 O 0.000000 17 O 2.621687 0.000000 18 H 4.894060 4.018224 0.000000 19 H 4.485012 4.653389 2.083793 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219220 0.9063298 0.8074368 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8845063845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000498 -0.000156 0.000342 Rot= 1.000000 0.000052 0.000009 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) = -0.101873758098E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535137 -0.000139565 0.000377011 2 6 -0.000500418 -0.000125764 0.000357315 3 6 -0.000406083 -0.000110966 0.000277797 4 6 -0.000457455 -0.000123785 0.000302436 5 6 -0.000768387 -0.000169350 0.000551058 6 6 -0.000696306 -0.000157704 0.000514024 7 1 -0.000014418 -0.000005907 0.000006425 8 1 -0.000042436 -0.000011169 0.000029449 9 1 -0.000038629 -0.000010128 0.000027518 10 6 -0.000225112 -0.000082075 0.000126139 11 6 -0.000139835 -0.000084671 0.000096857 12 1 -0.000083281 -0.000013429 0.000069528 13 1 -0.000071228 -0.000012926 0.000053853 14 1 -0.000013817 -0.000006899 0.000009350 15 16 0.001748604 0.000496209 -0.001536178 16 8 0.001741071 0.000341607 -0.001280628 17 8 0.000498731 0.000233599 0.000022908 18 1 -0.000010081 -0.000005784 0.000004408 19 1 0.000014215 -0.000011292 -0.000009271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748604 RMS 0.000495602 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518409 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.62691 # 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 0.104641 -1.300882 1.682860 2 6 0 -0.072746 0.034259 1.736513 3 6 0 -0.975280 0.744000 0.812281 4 6 0 -1.642896 -0.068416 -0.239424 5 6 0 -1.393067 -1.521269 -0.226562 6 6 0 -0.577439 -2.102659 0.674513 7 1 0 -0.683341 2.667907 1.698107 8 1 0 0.755675 -1.824831 2.381302 9 1 0 0.426377 0.646846 2.488361 10 6 0 -1.170633 2.066710 0.944124 11 6 0 -2.434292 0.471701 -1.181049 12 1 0 -1.894988 -2.105054 -0.999316 13 1 0 -0.391514 -3.175086 0.675852 14 1 0 -2.917386 -0.108516 -1.953725 15 16 0 1.759508 0.196264 -0.625719 16 8 0 1.224767 -0.741836 -1.530788 17 8 0 1.959649 1.590168 -0.582569 18 1 0 -1.822564 2.643246 0.303519 19 1 0 -2.649464 1.528072 -1.250825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.470967 1.473942 0.000000 4 C 2.875418 2.525914 1.487217 0.000000 5 C 2.436718 2.831357 2.526893 1.474233 0.000000 6 C 1.457684 2.439052 2.877624 2.471563 1.347294 7 H 4.046286 2.703775 2.138067 3.487439 4.664468 8 H 1.089123 2.135005 3.472308 3.963122 3.392668 9 H 2.132133 1.090716 2.187081 3.497756 3.921978 10 C 3.675966 2.442149 1.343543 2.486480 3.780685 11 C 4.217844 3.778946 2.485203 1.343389 2.442770 12 H 3.440825 3.921988 3.499265 2.188351 1.090815 13 H 2.184691 3.395071 3.964673 3.472043 2.133675 14 H 4.876385 4.661569 3.485592 2.136530 2.702316 15 S 3.210851 2.993918 3.137981 3.434477 3.612198 16 O 3.448876 3.600156 3.540888 3.216303 3.026810 17 O 4.114777 3.453929 3.357888 3.980826 4.587863 18 H 4.601396 3.452847 2.140996 2.771313 4.220029 19 H 4.918799 4.218429 2.770211 2.141234 3.453423 6 7 8 9 10 6 C 0.000000 7 H 4.880292 0.000000 8 H 2.183463 4.766782 0.000000 9 H 3.443467 2.437347 2.495813 0.000000 10 C 4.219977 1.080454 4.573863 2.636497 0.000000 11 C 3.676730 4.022275 5.304743 4.656037 2.942321 12 H 2.130175 5.614742 4.305011 5.012542 4.658891 13 H 1.088425 5.938917 2.459226 4.308282 5.306168 14 H 4.044699 5.102486 5.935450 5.611011 4.022473 15 S 3.526609 4.180514 3.759612 3.417273 3.814276 16 O 3.156444 5.068825 4.086242 4.326595 4.444217 17 O 4.653390 3.653546 4.679348 3.559690 3.515188 18 H 4.920527 1.800920 5.561313 3.717107 1.080641 19 H 4.602436 3.723045 6.002439 4.921267 2.700903 11 12 13 14 15 11 C 0.000000 12 H 2.638852 0.000000 13 H 4.573848 2.492306 0.000000 14 H 1.080305 2.437695 4.764300 0.000000 15 S 4.239365 4.334856 4.205589 4.871327 0.000000 16 O 3.870879 3.445823 3.660919 4.211579 1.408946 17 O 4.573387 5.355984 5.460699 5.343320 1.408860 18 H 2.700697 4.924325 6.003293 3.723705 4.436490 19 H 1.080318 3.719152 5.561485 1.801186 4.647957 16 17 18 19 16 O 0.000000 17 O 2.622483 0.000000 18 H 4.910162 4.024830 0.000000 19 H 4.498947 4.657718 2.084074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201524 0.8975325 0.8011717 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4067118281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000516 -0.000157 0.000357 Rot= 1.000000 0.000050 0.000010 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) = -0.104472591649E-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=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-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 -0.000514378 -0.000129746 0.000365352 2 6 -0.000459767 -0.000113825 0.000327876 3 6 -0.000371135 -0.000100434 0.000253127 4 6 -0.000409379 -0.000110834 0.000270938 5 6 -0.000677056 -0.000147722 0.000485099 6 6 -0.000646862 -0.000144632 0.000479471 7 1 -0.000015714 -0.000005695 0.000007949 8 1 -0.000042346 -0.000010671 0.000030040 9 1 -0.000034942 -0.000009118 0.000024734 10 6 -0.000225021 -0.000077103 0.000129772 11 6 -0.000145697 -0.000080960 0.000099965 12 1 -0.000071704 -0.000011755 0.000058818 13 1 -0.000066638 -0.000011450 0.000050374 14 1 -0.000014073 -0.000006707 0.000009557 15 16 0.001653279 0.000447911 -0.001427709 16 8 0.001579253 0.000323535 -0.001165458 17 8 0.000464166 0.000205164 0.000000702 18 1 -0.000011356 -0.000005567 0.000005545 19 1 0.000009369 -0.000010391 -0.000006152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653279 RMS 0.000457231 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361266 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.93201 # 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 0.096010 -1.302896 1.689085 2 6 0 -0.080398 0.032307 1.741973 3 6 0 -0.981360 0.742273 0.816456 4 6 0 -1.649424 -0.070249 -0.234847 5 6 0 -1.403927 -1.523731 -0.218621 6 6 0 -0.588186 -2.104984 0.682341 7 1 0 -0.686648 2.666839 1.699881 8 1 0 0.746999 -1.826923 2.387469 9 1 0 0.419546 0.645047 2.493120 10 6 0 -1.174485 2.065489 0.946377 11 6 0 -2.436926 0.470374 -1.179448 12 1 0 -1.909015 -2.108076 -0.988869 13 1 0 -0.404666 -3.177847 0.685747 14 1 0 -2.920295 -0.109937 -1.951870 15 16 0 1.769925 0.198975 -0.634521 16 8 0 1.244016 -0.738069 -1.545363 17 8 0 1.965500 1.593007 -0.582648 18 1 0 -1.825064 2.642301 0.304659 19 1 0 -2.648389 1.527296 -1.252081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.470814 1.473895 0.000000 4 C 2.875321 2.525902 1.487192 0.000000 5 C 2.436785 2.831416 2.526801 1.474158 0.000000 6 C 1.457739 2.438992 2.877402 2.471357 1.347227 7 H 4.046167 2.703714 2.138048 3.487372 4.664335 8 H 1.089097 2.134945 3.472186 3.962990 3.392656 9 H 2.132048 1.090695 2.187051 3.497726 3.922014 10 C 3.675839 2.442095 1.343532 2.486410 3.780525 11 C 4.217669 3.778866 2.485203 1.343393 2.442689 12 H 3.440912 3.922063 3.499176 2.188304 1.090804 13 H 2.184675 3.394975 3.964467 3.471898 2.133659 14 H 4.876249 4.661516 3.485594 2.136553 2.702284 15 S 3.233689 3.016487 3.157542 3.453139 3.635109 16 O 3.478304 3.626862 3.566777 3.245833 3.064165 17 O 4.128197 3.467758 3.371235 3.994379 4.604303 18 H 4.601276 3.452796 2.141000 2.771254 4.219835 19 H 4.918553 4.218285 2.770215 2.141225 3.453330 6 7 8 9 10 6 C 0.000000 7 H 4.880100 0.000000 8 H 2.183460 4.766762 0.000000 9 H 3.443416 2.437321 2.495802 0.000000 10 C 4.219752 1.080451 4.573808 2.636475 0.000000 11 C 3.676488 4.022247 5.304512 4.655931 2.942326 12 H 2.130151 5.614568 4.305010 5.012597 4.658686 13 H 1.088451 5.938715 2.459102 4.308183 5.305952 14 H 4.044504 5.102446 5.935230 5.610925 4.022459 15 S 3.550076 4.192200 3.779294 3.435788 3.827880 16 O 3.191878 5.084533 4.110936 4.347655 4.462943 17 O 4.668688 3.660184 4.690657 3.570567 3.524297 18 H 4.920288 1.800899 5.561256 3.717076 1.080633 19 H 4.602160 3.723046 6.002147 4.921089 2.700975 11 12 13 14 15 11 C 0.000000 12 H 2.638828 0.000000 13 H 4.573679 2.492351 0.000000 14 H 1.080298 2.437748 4.764187 0.000000 15 S 4.250670 4.356907 4.227869 4.881496 0.000000 16 O 3.891473 3.482557 3.694390 4.230991 1.408640 17 O 4.582339 5.373536 5.476090 5.352176 1.408640 18 H 2.700781 4.924058 6.003073 3.723745 4.447005 19 H 1.080313 3.719124 5.561280 1.801158 4.654816 16 17 18 19 16 O 0.000000 17 O 2.623219 0.000000 18 H 4.926331 4.031961 0.000000 19 H 4.513170 4.662664 2.084357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184288 0.8887482 0.7948832 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9311002843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000531 -0.000157 0.000370 Rot= 1.000000 0.000047 0.000011 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) = -0.106859897517E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491971 -0.000119917 0.000352818 2 6 -0.000428236 -0.000103766 0.000306142 3 6 -0.000341866 -0.000091067 0.000233270 4 6 -0.000367543 -0.000099355 0.000244041 5 6 -0.000595689 -0.000129173 0.000427149 6 6 -0.000596314 -0.000131603 0.000443752 7 1 -0.000016522 -0.000005404 0.000009000 8 1 -0.000041804 -0.000010063 0.000030208 9 1 -0.000032589 -0.000008324 0.000023100 10 6 -0.000221300 -0.000071781 0.000130220 11 6 -0.000147408 -0.000076546 0.000101004 12 1 -0.000061573 -0.000010353 0.000049640 13 1 -0.000061548 -0.000010075 0.000046513 14 1 -0.000013822 -0.000006406 0.000009441 15 16 0.001562916 0.000404475 -0.001328982 16 8 0.001428751 0.000304779 -0.001060674 17 8 0.000432780 0.000179313 -0.000019084 18 1 -0.000011763 -0.000005278 0.000006058 19 1 0.000005500 -0.000009455 -0.000003614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562916 RMS 0.000422088 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230502 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23712 # 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 0.087042 -1.304931 1.695608 2 6 0 -0.088200 0.030374 1.747566 3 6 0 -0.987479 0.740577 0.820663 4 6 0 -1.655822 -0.072032 -0.230363 5 6 0 -1.414313 -1.526075 -0.211024 6 6 0 -0.598921 -2.107274 0.690203 7 1 0 -0.690388 2.665720 1.701986 8 1 0 0.737715 -1.829068 2.394164 9 1 0 0.412516 0.643261 2.498045 10 6 0 -1.178577 2.064250 0.948811 11 6 0 -2.439773 0.469012 -1.177677 12 1 0 -1.922029 -2.110879 -0.979179 13 1 0 -0.417787 -3.180556 0.695656 14 1 0 -2.923354 -0.111390 -1.949887 15 16 0 1.780630 0.201617 -0.643446 16 8 0 1.262943 -0.734208 -1.559796 17 8 0 1.971444 1.595753 -0.582993 18 1 0 -1.827790 2.641326 0.305962 19 1 0 -2.647904 1.526411 -1.252888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.470673 1.473852 0.000000 4 C 2.875235 2.525891 1.487168 0.000000 5 C 2.436845 2.831463 2.526713 1.474091 0.000000 6 C 1.457786 2.438932 2.877195 2.471172 1.347169 7 H 4.046048 2.703656 2.138029 3.487308 4.664206 8 H 1.089071 2.134888 3.472070 3.962869 3.392644 9 H 2.131969 1.090673 2.187023 3.497696 3.922038 10 C 3.675714 2.442045 1.343522 2.486345 3.780374 11 C 4.217515 3.778803 2.485210 1.343396 2.442614 12 H 3.440989 3.922120 3.499088 2.188262 1.090795 13 H 2.184657 3.394880 3.964273 3.471767 2.133645 14 H 4.876132 4.661476 3.485600 2.136575 2.702256 15 S 3.257162 3.039538 3.177502 3.471991 3.657809 16 O 3.508009 3.653603 3.592489 3.274913 3.100635 17 O 4.142096 3.481961 3.384790 4.007856 4.620338 18 H 4.601157 3.452748 2.141002 2.771196 4.219653 19 H 4.918338 4.218167 2.770227 2.141215 3.453244 6 7 8 9 10 6 C 0.000000 7 H 4.879912 0.000000 8 H 2.183455 4.766729 0.000000 9 H 3.443362 2.437303 2.495788 0.000000 10 C 4.219537 1.080447 4.573745 2.636458 0.000000 11 C 3.676270 4.022230 5.304305 4.655841 2.942338 12 H 2.130132 5.614399 4.305008 5.012632 4.658494 13 H 1.088473 5.938515 2.458991 4.308085 5.305741 14 H 4.044332 5.102416 5.935034 5.610850 4.022451 15 S 3.573774 4.204614 3.799793 3.454816 3.842081 16 O 3.227126 5.100415 4.136228 4.368836 4.481685 17 O 4.684038 3.667602 4.702653 3.581940 3.533913 18 H 4.920057 1.800878 5.561189 3.717050 1.080625 19 H 4.601912 3.723060 6.001886 4.920937 2.701050 11 12 13 14 15 11 C 0.000000 12 H 2.638806 0.000000 13 H 4.573528 2.492394 0.000000 14 H 1.080289 2.437803 4.764090 0.000000 15 S 4.262476 4.378360 4.250333 4.892057 0.000000 16 O 3.912015 3.518008 3.727806 4.250312 1.408356 17 O 4.591518 5.390289 5.491493 5.361137 1.408432 18 H 2.700863 4.923812 6.002857 3.723784 4.458055 19 H 1.080309 3.719097 5.561096 1.801131 4.662446 16 17 18 19 16 O 0.000000 17 O 2.623898 0.000000 18 H 4.942461 4.039510 0.000000 19 H 4.527616 4.668184 2.084620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167403 0.8799861 0.7885807 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4577561091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000543 -0.000157 0.000381 Rot= 1.000000 0.000044 0.000013 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) = -0.109054459809E-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-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 -0.000468963 -0.000110384 0.000340012 2 6 -0.000403900 -0.000095083 0.000290393 3 6 -0.000317182 -0.000082667 0.000217280 4 6 -0.000330928 -0.000089094 0.000221011 5 6 -0.000522991 -0.000113179 0.000376112 6 6 -0.000546026 -0.000118902 0.000408044 7 1 -0.000016952 -0.000005060 0.000009685 8 1 -0.000040972 -0.000009391 0.000030081 9 1 -0.000031232 -0.000007666 0.000022349 10 6 -0.000214878 -0.000066286 0.000128358 11 6 -0.000146017 -0.000071782 0.000100579 12 1 -0.000052663 -0.000009169 0.000041757 13 1 -0.000056209 -0.000008854 0.000042479 14 1 -0.000013202 -0.000006043 0.000009095 15 16 0.001476887 0.000365356 -0.001239095 16 8 0.001290126 0.000285819 -0.000966263 17 8 0.000404209 0.000155848 -0.000036454 18 1 -0.000011511 -0.000004944 0.000006113 19 1 0.000002405 -0.000008519 -0.000001536 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476887 RMS 0.000389985 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124579 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.54222 # 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 0.077756 -1.306976 1.702428 2 6 0 -0.096240 0.028449 1.753375 3 6 0 -0.993673 0.738908 0.824942 4 6 0 -1.662098 -0.073766 -0.225952 5 6 0 -1.424214 -1.528305 -0.203767 6 6 0 -0.609563 -2.109514 0.698047 7 1 0 -0.694524 2.664567 1.704394 8 1 0 0.727856 -1.831248 2.401377 9 1 0 0.405107 0.641465 2.503296 10 6 0 -1.182869 2.063006 0.951400 11 6 0 -2.442799 0.467628 -1.175752 12 1 0 -1.934034 -2.113476 -0.970235 13 1 0 -0.430723 -3.183189 0.705474 14 1 0 -2.926491 -0.112857 -1.947818 15 16 0 1.791612 0.204187 -0.652506 16 8 0 1.281507 -0.730268 -1.574089 17 8 0 1.977484 1.598400 -0.583613 18 1 0 -1.830635 2.640348 0.307344 19 1 0 -2.647968 1.525434 -1.253265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.470543 1.473813 0.000000 4 C 2.875160 2.525884 1.487147 0.000000 5 C 2.436900 2.831502 2.526630 1.474030 0.000000 6 C 1.457825 2.438873 2.877003 2.471007 1.347119 7 H 4.045933 2.703601 2.138010 3.487247 4.664086 8 H 1.089046 2.134833 3.471961 3.962762 3.392633 9 H 2.131894 1.090651 2.186996 3.497668 3.922054 10 C 3.675596 2.441998 1.343512 2.486285 3.780235 11 C 4.217385 3.778757 2.485223 1.343399 2.442543 12 H 3.441056 3.922165 3.499004 2.188224 1.090786 13 H 2.184638 3.394789 3.964092 3.471650 2.133632 14 H 4.876035 4.661450 3.485611 2.136596 2.702229 15 S 3.281254 3.063189 3.197903 3.491033 3.680276 16 O 3.537962 3.680469 3.618047 3.303525 3.136172 17 O 4.156460 3.496654 3.398606 4.021270 4.635959 18 H 4.601042 3.452702 2.141002 2.771141 4.219488 19 H 4.918154 4.218076 2.770246 2.141204 3.453164 6 7 8 9 10 6 C 0.000000 7 H 4.879733 0.000000 8 H 2.183450 4.766687 0.000000 9 H 3.443307 2.437288 2.495769 0.000000 10 C 4.219335 1.080442 4.573677 2.636443 0.000000 11 C 3.676076 4.022218 5.304124 4.655768 2.942351 12 H 2.130118 5.614241 4.305006 5.012653 4.658318 13 H 1.088493 5.938323 2.458890 4.307987 5.305542 14 H 4.044181 5.102392 5.934864 5.610790 4.022445 15 S 3.597616 4.217738 3.821095 3.474577 3.856846 16 O 3.262065 5.116449 4.162093 4.390307 4.500403 17 O 4.699371 3.675774 4.715318 3.594037 3.544003 18 H 4.919843 1.800856 5.561118 3.717026 1.080617 19 H 4.601691 3.723078 6.001659 4.920815 2.701119 11 12 13 14 15 11 C 0.000000 12 H 2.638783 0.000000 13 H 4.573393 2.492434 0.000000 14 H 1.080281 2.437851 4.764006 0.000000 15 S 4.274742 4.399198 4.272844 4.902942 0.000000 16 O 3.932439 3.552127 3.760979 4.269439 1.408094 17 O 4.600888 5.406244 5.506796 5.370142 1.408235 18 H 2.700931 4.923590 6.002654 3.723814 4.469549 19 H 1.080304 3.719069 5.560932 1.801104 4.670811 16 17 18 19 16 O 0.000000 17 O 2.624523 0.000000 18 H 4.958455 4.047374 0.000000 19 H 4.542234 4.674245 2.084842 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2150765 0.8712559 0.7822741 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9867883464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000553 -0.000155 0.000391 Rot= 1.000000 0.000041 0.000016 0.000032 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) = -0.111074003408E-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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 -0.000446207 -0.000101362 0.000327456 2 6 -0.000385048 -0.000087394 0.000279091 3 6 -0.000296067 -0.000075076 0.000204302 4 6 -0.000298619 -0.000079864 0.000201187 5 6 -0.000457835 -0.000099296 0.000331022 6 6 -0.000497101 -0.000106745 0.000373303 7 1 -0.000017099 -0.000004688 0.000010094 8 1 -0.000039987 -0.000008695 0.000029759 9 1 -0.000030598 -0.000007090 0.000022229 10 6 -0.000206598 -0.000060774 0.000124921 11 6 -0.000142454 -0.000066903 0.000099192 12 1 -0.000044769 -0.000008156 0.000034963 13 1 -0.000050819 -0.000007802 0.000038432 14 1 -0.000012337 -0.000005652 0.000008615 15 16 0.001394592 0.000330051 -0.001157198 16 8 0.001163653 0.000267081 -0.000881942 17 8 0.000378153 0.000134567 -0.000051466 18 1 -0.000010786 -0.000004600 0.000005869 19 1 -0.000000075 -0.000007604 0.000000171 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394592 RMS 0.000360731 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048070 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 8.84733 # 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 0.068169 -1.309022 1.709547 2 6 0 -0.104591 0.026528 1.759471 3 6 0 -0.999966 0.737265 0.829322 4 6 0 -1.668256 -0.075452 -0.221596 5 6 0 -1.433611 -1.530421 -0.196853 6 6 0 -0.620038 -2.111689 0.705830 7 1 0 -0.699024 2.663396 1.707080 8 1 0 0.717443 -1.833452 2.409107 9 1 0 0.397162 0.639640 2.509009 10 6 0 -1.187327 2.061772 0.954119 11 6 0 -2.445971 0.466232 -1.173683 12 1 0 -1.945014 -2.115875 -0.962036 13 1 0 -0.443342 -3.185723 0.715109 14 1 0 -2.929643 -0.114323 -1.945696 15 16 0 1.802851 0.206678 -0.661705 16 8 0 1.299678 -0.726261 -1.588251 17 8 0 1.983624 1.600939 -0.584514 18 1 0 -1.833506 2.639392 0.308731 19 1 0 -2.648552 1.524382 -1.253224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.470424 1.473777 0.000000 4 C 2.875097 2.525881 1.487128 0.000000 5 C 2.436949 2.831534 2.526555 1.473976 0.000000 6 C 1.457859 2.438815 2.876827 2.470859 1.347075 7 H 4.045825 2.703548 2.137992 3.487190 4.663977 8 H 1.089022 2.134781 3.471858 3.962666 3.392623 9 H 2.131821 1.090628 2.186971 3.497644 3.922063 10 C 3.675486 2.441952 1.343503 2.486228 3.780112 11 C 4.217279 3.778729 2.485240 1.343403 2.442477 12 H 3.441115 3.922199 3.498926 2.188189 1.090777 13 H 2.184619 3.394702 3.963926 3.471544 2.133620 14 H 4.875960 4.661440 3.485625 2.136616 2.702202 15 S 3.305949 3.087536 3.218767 3.510253 3.702469 16 O 3.568150 3.707547 3.643477 3.331656 3.170729 17 O 4.171277 3.511933 3.412722 4.034628 4.651148 18 H 4.600937 3.452658 2.141002 2.771088 4.219344 19 H 4.918004 4.218013 2.770269 2.141193 3.453089 6 7 8 9 10 6 C 0.000000 7 H 4.879568 0.000000 8 H 2.183443 4.766641 0.000000 9 H 3.443249 2.437273 2.495746 0.000000 10 C 4.219153 1.080436 4.573610 2.636427 0.000000 11 C 3.675905 4.022207 5.303972 4.655716 2.942359 12 H 2.130107 5.614099 4.305002 5.012664 4.658162 13 H 1.088511 5.938146 2.458798 4.307892 5.305361 14 H 4.044050 5.102368 5.934724 5.610748 4.022436 15 S 3.621514 4.231546 3.843192 3.495260 3.872135 16 O 3.296593 5.132620 4.188525 4.412228 4.519068 17 O 4.714621 3.684673 4.728638 3.607054 3.554531 18 H 4.919651 1.800834 5.561047 3.717002 1.080609 19 H 4.601497 3.723092 6.001470 4.920725 2.701172 11 12 13 14 15 11 C 0.000000 12 H 2.638755 0.000000 13 H 4.573274 2.492471 0.000000 14 H 1.080272 2.437886 4.763935 0.000000 15 S 4.287421 4.419382 4.295275 4.914079 0.000000 16 O 3.952694 3.584857 3.793750 4.288285 1.407851 17 O 4.610421 5.421385 5.521894 5.379139 1.408049 18 H 2.700979 4.923397 6.002471 3.723830 4.481398 19 H 1.080300 3.719036 5.560790 1.801079 4.679875 16 17 18 19 16 O 0.000000 17 O 2.625096 0.000000 18 H 4.974234 4.055459 0.000000 19 H 4.556990 4.680821 2.085006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134272 0.8625684 0.7759743 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5183609671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000559 -0.000152 0.000400 Rot= 1.000000 0.000038 0.000019 0.000029 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) = -0.112935205573E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000424289 -0.000092966 0.000315465 2 6 -0.000370244 -0.000080446 0.000270970 3 6 -0.000277679 -0.000068172 0.000193618 4 6 -0.000269844 -0.000071535 0.000183994 5 6 -0.000399222 -0.000087172 0.000291052 6 6 -0.000450371 -0.000095264 0.000340244 7 1 -0.000017048 -0.000004307 0.000010295 8 1 -0.000038963 -0.000008005 0.000029319 9 1 -0.000030461 -0.000006578 0.000022507 10 6 -0.000197136 -0.000055367 0.000120488 11 6 -0.000137478 -0.000062068 0.000097218 12 1 -0.000037726 -0.000007269 0.000029095 13 1 -0.000045547 -0.000006917 0.000034516 14 1 -0.000011330 -0.000005248 0.000008070 15 16 0.001315497 0.000298102 -0.001082533 16 8 0.001049295 0.000248903 -0.000807159 17 8 0.000354359 0.000115311 -0.000064196 18 1 -0.000009730 -0.000004275 0.000005449 19 1 -0.000002083 -0.000006728 0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315497 RMS 0.000334122 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003006578 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.15243 # 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 0.058290 -1.311059 1.716972 2 6 0 -0.113313 0.024608 1.765914 3 6 0 -1.006376 0.735648 0.833829 4 6 0 -1.674294 -0.077090 -0.217285 5 6 0 -1.442474 -1.532422 -0.190290 6 6 0 -0.630283 -2.113790 0.713516 7 1 0 -0.703858 2.662224 1.710028 8 1 0 0.706483 -1.835668 2.417364 9 1 0 0.388549 0.637776 2.515300 10 6 0 -1.191918 2.060560 0.956951 11 6 0 -2.449264 0.464833 -1.171478 12 1 0 -1.954941 -2.118082 -0.954592 13 1 0 -0.455531 -3.188141 0.724489 14 1 0 -2.932759 -0.115778 -1.943548 15 16 0 1.814317 0.209084 -0.671045 16 8 0 1.317436 -0.722203 -1.602296 17 8 0 1.989862 1.603360 -0.585697 18 1 0 -1.836318 2.638476 0.310065 19 1 0 -2.649634 1.523266 -1.252770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.470316 1.473745 0.000000 4 C 2.875044 2.525883 1.487110 0.000000 5 C 2.436994 2.831562 2.526488 1.473927 0.000000 6 C 1.457887 2.438759 2.876668 2.470728 1.347036 7 H 4.045725 2.703495 2.137975 3.487136 4.663884 8 H 1.088998 2.134731 3.471762 3.962584 3.392614 9 H 2.131749 1.090605 2.186947 3.497624 3.922068 10 C 3.675386 2.441908 1.343494 2.486175 3.780008 11 C 4.217198 3.778722 2.485261 1.343407 2.442413 12 H 3.441168 3.922227 3.498857 2.188157 1.090769 13 H 2.184600 3.394619 3.963775 3.471450 2.133608 14 H 4.875908 4.661448 3.485642 2.136636 2.702174 15 S 3.331230 3.112645 3.240096 3.529618 3.724333 16 O 3.598575 3.734918 3.668806 3.359296 3.204266 17 O 4.186537 3.527872 3.427159 4.047922 4.665876 18 H 4.600843 3.452616 2.141002 2.771037 4.219225 19 H 4.917887 4.217980 2.770295 2.141181 3.453017 6 7 8 9 10 6 C 0.000000 7 H 4.879422 0.000000 8 H 2.183436 4.766594 0.000000 9 H 3.443190 2.437254 2.495716 0.000000 10 C 4.218992 1.080428 4.573546 2.636407 0.000000 11 C 3.675756 4.022194 5.303850 4.655687 2.942359 12 H 2.130098 5.613976 4.304999 5.012668 4.658031 13 H 1.088527 5.937990 2.458717 4.307798 5.305202 14 H 4.043938 5.102343 5.934615 5.610727 4.022421 15 S 3.645384 4.246012 3.866080 3.517014 3.887903 16 O 3.330632 5.148929 4.215535 4.434746 4.537662 17 O 4.729727 3.694276 4.742610 3.621151 3.565462 18 H 4.919484 1.800812 5.560981 3.716974 1.080602 19 H 4.601329 3.723095 6.001320 4.920670 2.701201 11 12 13 14 15 11 C 0.000000 12 H 2.638719 0.000000 13 H 4.573169 2.492503 0.000000 14 H 1.080263 2.437905 4.763874 0.000000 15 S 4.300461 4.438852 4.317507 4.925397 0.000000 16 O 3.972742 3.616137 3.825989 4.306781 1.407627 17 O 4.620089 5.435686 5.536697 5.388078 1.407873 18 H 2.700999 4.923238 6.002316 3.723824 4.493514 19 H 1.080296 3.718995 5.560666 1.801056 4.689600 16 17 18 19 16 O 0.000000 17 O 2.625619 0.000000 18 H 4.989735 4.063682 0.000000 19 H 4.571865 4.687891 2.085096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2117835 0.8539356 0.7696929 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0527089571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000564 -0.000149 0.000409 Rot= 1.000000 0.000035 0.000023 0.000026 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) = -0.114653611217E-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=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000403591 -0.000085259 0.000304198 2 6 -0.000358300 -0.000074068 0.000264967 3 6 -0.000261350 -0.000061859 0.000184648 4 6 -0.000243971 -0.000063997 0.000168952 5 6 -0.000346354 -0.000076538 0.000255541 6 6 -0.000406389 -0.000084533 0.000309350 7 1 -0.000016868 -0.000003932 0.000010346 8 1 -0.000037972 -0.000007336 0.000028797 9 1 -0.000030654 -0.000006126 0.000022986 10 6 -0.000187009 -0.000050169 0.000115480 11 6 -0.000131676 -0.000057378 0.000094926 12 1 -0.000031392 -0.000006463 0.000024024 13 1 -0.000040504 -0.000006166 0.000030817 14 1 -0.000010250 -0.000004842 0.000007507 15 16 0.001239074 0.000269089 -0.001014313 16 8 0.000946756 0.000231563 -0.000741190 17 8 0.000332627 0.000097918 -0.000074774 18 1 -0.000008449 -0.000003997 0.000004954 19 1 -0.000003731 -0.000005907 0.000002784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239074 RMS 0.000309931 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011109 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.45753 # 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 0.048127 -1.313079 1.724710 2 6 0 -0.122451 0.022688 1.772751 3 6 0 -1.012910 0.734060 0.838479 4 6 0 -1.680201 -0.078676 -0.213012 5 6 0 -1.450774 -1.534306 -0.184085 6 6 0 -0.640245 -2.115805 0.721076 7 1 0 -0.709003 2.661062 1.713221 8 1 0 0.694978 -1.837887 2.426158 9 1 0 0.379166 0.635865 2.522260 10 6 0 -1.196611 2.059381 0.959879 11 6 0 -2.452654 0.463437 -1.169141 12 1 0 -1.963775 -2.120099 -0.947917 13 1 0 -0.467196 -3.190430 0.733554 14 1 0 -2.935794 -0.117211 -1.941392 15 16 0 1.825973 0.211399 -0.680524 16 8 0 1.334772 -0.718107 -1.616246 17 8 0 1.996198 1.605653 -0.587160 18 1 0 -1.839001 2.637620 0.311295 19 1 0 -2.651201 1.522097 -1.251903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.470220 1.473715 0.000000 4 C 2.875002 2.525889 1.487095 0.000000 5 C 2.437036 2.831586 2.526430 1.473883 0.000000 6 C 1.457911 2.438705 2.876525 2.470612 1.347002 7 H 4.045636 2.703443 2.137959 3.487086 4.663808 8 H 1.088976 2.134682 3.471674 3.962514 3.392607 9 H 2.131679 1.090582 2.186925 3.497610 3.922069 10 C 3.675299 2.441864 1.343487 2.486125 3.779925 11 C 4.217142 3.778735 2.485284 1.343411 2.442350 12 H 3.441216 3.922250 3.498797 2.188128 1.090762 13 H 2.184581 3.394541 3.963639 3.471366 2.133597 14 H 4.875879 4.661474 3.485661 2.136656 2.702142 15 S 3.357070 3.138555 3.261871 3.549079 3.745798 16 O 3.629247 3.762656 3.694059 3.386443 3.236747 17 O 4.202228 3.544521 3.441926 4.061140 4.680110 18 H 4.600763 3.452574 2.141001 2.770989 4.219133 19 H 4.917806 4.217978 2.770323 2.141170 3.452949 6 7 8 9 10 6 C 0.000000 7 H 4.879296 0.000000 8 H 2.183429 4.766548 0.000000 9 H 3.443131 2.437227 2.495680 0.000000 10 C 4.218856 1.080420 4.573486 2.636381 0.000000 11 C 3.675627 4.022175 5.303758 4.655683 2.942347 12 H 2.130091 5.613876 4.304997 5.012668 4.657926 13 H 1.088541 5.937859 2.458644 4.307706 5.305071 14 H 4.043842 5.102314 5.934537 5.610729 4.022398 15 S 3.669140 4.261099 3.889754 3.539950 3.904097 16 O 3.364123 5.165379 4.243144 4.457988 4.556178 17 O 4.744635 3.704558 4.757228 3.636451 3.576762 18 H 4.919348 1.800790 5.560922 3.716942 1.080596 19 H 4.601186 3.723082 6.001211 4.920654 2.701200 11 12 13 14 15 11 C 0.000000 12 H 2.638674 0.000000 13 H 4.573077 2.492530 0.000000 14 H 1.080254 2.437903 4.763821 0.000000 15 S 4.313806 4.457530 4.339433 4.936821 0.000000 16 O 3.992561 3.645910 3.857594 4.324874 1.407421 17 O 4.629865 5.449107 5.551127 5.396921 1.407707 18 H 2.700987 4.923116 6.002192 3.723795 4.505806 19 H 1.080292 3.718945 5.560560 1.801033 4.699946 16 17 18 19 16 O 0.000000 17 O 2.626093 0.000000 18 H 5.004912 4.071968 0.000000 19 H 4.586855 4.695443 2.085101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101381 0.8453704 0.7634418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5901340002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000567 -0.000145 0.000417 Rot= 1.000000 0.000032 0.000026 0.000023 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) = -0.116243504341E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384286 -0.000078256 0.000293666 2 6 -0.000348268 -0.000068152 0.000260239 3 6 -0.000246529 -0.000056066 0.000176908 4 6 -0.000220525 -0.000057178 0.000155681 5 6 -0.000298576 -0.000067169 0.000223949 6 6 -0.000365464 -0.000074557 0.000280879 7 1 -0.000016601 -0.000003573 0.000010277 8 1 -0.000037061 -0.000006698 0.000028208 9 1 -0.000031050 -0.000005742 0.000023498 10 6 -0.000176601 -0.000045263 0.000110201 11 6 -0.000125462 -0.000052896 0.000092482 12 1 -0.000025658 -0.000005704 0.000019663 13 1 -0.000035769 -0.000005518 0.000027400 14 1 -0.000009161 -0.000004438 0.000006972 15 16 0.001164863 0.000242632 -0.000951734 16 8 0.000855484 0.000215251 -0.000683190 17 8 0.000312783 0.000082270 -0.000083355 18 1 -0.000007029 -0.000003786 0.000004466 19 1 -0.000005089 -0.000005156 0.000003789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164863 RMS 0.000287915 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067384 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76262 # 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 0.037685 -1.315077 1.732768 2 6 0 -0.132035 0.020769 1.780015 3 6 0 -1.019570 0.732505 0.843283 4 6 0 -1.685964 -0.080209 -0.208775 5 6 0 -1.458479 -1.536071 -0.178249 6 6 0 -0.649877 -2.117727 0.728489 7 1 0 -0.714432 2.659920 1.716650 8 1 0 0.682926 -1.840101 2.435502 9 1 0 0.368940 0.633903 2.529955 10 6 0 -1.201378 2.058243 0.962889 11 6 0 -2.456123 0.462052 -1.166676 12 1 0 -1.971477 -2.121927 -0.942025 13 1 0 -0.478264 -3.192579 0.742265 14 1 0 -2.938716 -0.118616 -1.939242 15 16 0 1.837769 0.213617 -0.690133 16 8 0 1.351690 -0.713985 -1.630124 17 8 0 2.002630 1.607810 -0.588896 18 1 0 -1.841494 2.636835 0.312385 19 1 0 -2.653242 1.520882 -1.250622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470134 1.473687 0.000000 4 C 2.874971 2.525901 1.487081 0.000000 5 C 2.437075 2.831608 2.526381 1.473844 0.000000 6 C 1.457932 2.438654 2.876399 2.470510 1.346972 7 H 4.045558 2.703390 2.137945 3.487039 4.663752 8 H 1.088954 2.134634 3.471593 3.962457 3.392601 9 H 2.131610 1.090559 2.186904 3.497604 3.922068 10 C 3.675224 2.441820 1.343481 2.486080 3.779866 11 C 4.217113 3.778770 2.485310 1.343416 2.442289 12 H 3.441259 3.922270 3.498748 2.188102 1.090756 13 H 2.184563 3.394467 3.963521 3.471291 2.133585 14 H 4.875874 4.661519 3.485681 2.136675 2.702106 15 S 3.383439 3.165272 3.284051 3.568576 3.766787 16 O 3.660186 3.790824 3.719266 3.413099 3.268151 17 O 4.218341 3.561914 3.457020 4.074264 4.693814 18 H 4.600697 3.452534 2.141001 2.770943 4.219072 19 H 4.917760 4.218007 2.770354 2.141159 3.452883 6 7 8 9 10 6 C 0.000000 7 H 4.879194 0.000000 8 H 2.183423 4.766502 0.000000 9 H 3.443071 2.437192 2.495637 0.000000 10 C 4.218746 1.080410 4.573431 2.636349 0.000000 11 C 3.675518 4.022148 5.303699 4.655706 2.942322 12 H 2.130085 5.613802 4.304994 5.012664 4.657851 13 H 1.088553 5.937755 2.458579 4.307616 5.304969 14 H 4.043763 5.102278 5.934492 5.610758 4.022365 15 S 3.692701 4.276766 3.914207 3.564136 3.920656 16 O 3.397031 5.181987 4.271382 4.482060 4.574617 17 O 4.759299 3.715495 4.772494 3.653036 3.588397 18 H 4.919243 1.800767 5.560871 3.716904 1.080590 19 H 4.601068 3.723049 6.001144 4.920679 2.701166 11 12 13 14 15 11 C 0.000000 12 H 2.638617 0.000000 13 H 4.572997 2.492552 0.000000 14 H 1.080245 2.437878 4.763775 0.000000 15 S 4.327392 4.475330 4.360957 4.948279 0.000000 16 O 4.012142 3.674129 3.888494 4.342534 1.407232 17 O 4.639728 5.461609 5.565120 5.405634 1.407552 18 H 2.700939 4.923034 6.002105 3.723739 4.518186 19 H 1.080288 3.718883 5.560471 1.801012 4.710867 16 17 18 19 16 O 0.000000 17 O 2.626521 0.000000 18 H 5.019737 4.080256 0.000000 19 H 4.601970 4.703465 2.085013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2084855 0.8368862 0.7572332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1309909600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000568 -0.000140 0.000424 Rot= 1.000000 0.000030 0.000030 0.000020 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) = -0.117717781824E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366369 -0.000071931 0.000283740 2 6 -0.000339404 -0.000062642 0.000256115 3 6 -0.000232826 -0.000050746 0.000170044 4 6 -0.000199155 -0.000051030 0.000143873 5 6 -0.000255382 -0.000058903 0.000195853 6 6 -0.000327719 -0.000065308 0.000254924 7 1 -0.000016282 -0.000003240 0.000010113 8 1 -0.000036255 -0.000006091 0.000027547 9 1 -0.000031558 -0.000005438 0.000023918 10 6 -0.000166147 -0.000040686 0.000104834 11 6 -0.000119106 -0.000048652 0.000089969 12 1 -0.000020439 -0.000004951 0.000015952 13 1 -0.000031378 -0.000004933 0.000024294 14 1 -0.000008093 -0.000004035 0.000006483 15 16 0.001092414 0.000218383 -0.000893987 16 8 0.000774758 0.000200110 -0.000632230 17 8 0.000294685 0.000068246 -0.000090125 18 1 -0.000005529 -0.000003660 0.000004039 19 1 -0.000006215 -0.000004494 0.000004644 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092414 RMS 0.000267819 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003182766 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06772 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026971 -1.317046 1.741151 2 6 0 -0.142082 0.018855 1.787724 3 6 0 -1.026348 0.730985 0.848245 4 6 0 -1.691570 -0.081684 -0.204572 5 6 0 -1.465560 -1.537714 -0.172789 6 6 0 -0.659146 -2.119550 0.735742 7 1 0 -0.720125 2.658807 1.720302 8 1 0 0.670322 -1.842306 2.445407 9 1 0 0.357821 0.631891 2.538427 10 6 0 -1.206193 2.057154 0.965970 11 6 0 -2.459654 0.460682 -1.164085 12 1 0 -1.978010 -2.123568 -0.936927 13 1 0 -0.488680 -3.194581 0.750592 14 1 0 -2.941498 -0.119986 -1.937106 15 16 0 1.849650 0.215735 -0.699858 16 8 0 1.368204 -0.709847 -1.643958 17 8 0 2.009158 1.609821 -0.590896 18 1 0 -1.843748 2.636133 0.313307 19 1 0 -2.655749 1.519627 -1.248927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.470059 1.473661 0.000000 4 C 2.874950 2.525919 1.487069 0.000000 5 C 2.437110 2.831626 2.526343 1.473809 0.000000 6 C 1.457949 2.438605 2.876289 2.470422 1.346946 7 H 4.045490 2.703336 2.137932 3.486995 4.663716 8 H 1.088934 2.134588 3.471519 3.962413 3.392598 9 H 2.131541 1.090538 2.186884 3.497605 3.922065 10 C 3.675162 2.441777 1.343476 2.486038 3.779830 11 C 4.217110 3.778826 2.485337 1.343421 2.442228 12 H 3.441298 3.922287 3.498710 2.188077 1.090751 13 H 2.184546 3.394399 3.963419 3.471226 2.133574 14 H 4.875893 4.661584 3.485703 2.136694 2.702066 15 S 3.410294 3.192777 3.306580 3.588037 3.787216 16 O 3.691417 3.819478 3.744456 3.439279 3.298472 17 O 4.234862 3.580061 3.472431 4.087276 4.706957 18 H 4.600646 3.452494 2.141002 2.770900 4.219041 19 H 4.917750 4.218067 2.770385 2.141149 3.452819 6 7 8 9 10 6 C 0.000000 7 H 4.879115 0.000000 8 H 2.183416 4.766459 0.000000 9 H 3.443011 2.437146 2.495588 0.000000 10 C 4.218663 1.080400 4.573382 2.636310 0.000000 11 C 3.675427 4.022114 5.303672 4.655757 2.942281 12 H 2.130080 5.613755 4.304993 5.012659 4.657806 13 H 1.088564 5.937681 2.458523 4.307529 5.304897 14 H 4.043699 5.102236 5.934480 5.610813 4.022321 15 S 3.715987 4.292961 3.939422 3.589600 3.937510 16 O 3.429341 5.198768 4.300281 4.507048 4.592988 17 O 4.773680 3.727062 4.788403 3.670957 3.600336 18 H 4.919171 1.800744 5.560828 3.716860 1.080585 19 H 4.600972 3.722995 6.001121 4.920745 2.701096 11 12 13 14 15 11 C 0.000000 12 H 2.638547 0.000000 13 H 4.572929 2.492568 0.000000 14 H 1.080236 2.437828 4.763735 0.000000 15 S 4.341153 4.492163 4.381992 4.959697 0.000000 16 O 4.031490 3.700763 3.918647 4.359748 1.407060 17 O 4.649660 5.473156 5.578626 5.414194 1.407406 18 H 2.700854 4.922993 6.002054 3.723654 4.530565 19 H 1.080285 3.718810 5.560398 1.800992 4.722313 16 17 18 19 16 O 0.000000 17 O 2.626903 0.000000 18 H 5.034193 4.088494 0.000000 19 H 4.617229 4.711952 2.084827 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068225 0.8284965 0.7510786 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6756616806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000567 -0.000135 0.000432 Rot= 1.000000 0.000027 0.000035 0.000016 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) = -0.119087864856E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-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 -0.000349732 -0.000066255 0.000274233 2 6 -0.000331135 -0.000057479 0.000252077 3 6 -0.000219923 -0.000045864 0.000163768 4 6 -0.000179579 -0.000045502 0.000133276 5 6 -0.000216373 -0.000051595 0.000170912 6 6 -0.000293118 -0.000056731 0.000231435 7 1 -0.000015928 -0.000002938 0.000009867 8 1 -0.000035551 -0.000005518 0.000026793 9 1 -0.000032115 -0.000005226 0.000024150 10 6 -0.000155805 -0.000036472 0.000099492 11 6 -0.000112787 -0.000044667 0.000087439 12 1 -0.000015674 -0.000004177 0.000012846 13 1 -0.000027350 -0.000004379 0.000021515 14 1 -0.000007072 -0.000003633 0.000006052 15 16 0.001021375 0.000196033 -0.000840239 16 8 0.000703698 0.000186197 -0.000587399 17 8 0.000278197 0.000055769 -0.000095280 18 1 -0.000003991 -0.000003622 0.000003706 19 1 -0.000007136 -0.000003941 0.000005358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021375 RMS 0.000249387 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003363949 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37282 # 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 0.015990 -1.318982 1.749859 2 6 0 -0.152596 0.016947 1.795886 3 6 0 -1.033235 0.729503 0.853363 4 6 0 -1.697004 -0.083100 -0.200405 5 6 0 -1.471994 -1.539233 -0.167707 6 6 0 -0.668025 -2.121269 0.742825 7 1 0 -0.726055 2.657729 1.724166 8 1 0 0.657167 -1.844496 2.455877 9 1 0 0.345784 0.629831 2.547694 10 6 0 -1.211029 2.056119 0.969111 11 6 0 -2.463232 0.459332 -1.161370 12 1 0 -1.983348 -2.125022 -0.932625 13 1 0 -0.498406 -3.196433 0.758523 14 1 0 -2.944122 -0.121318 -1.934986 15 16 0 1.861555 0.217748 -0.709683 16 8 0 1.384342 -0.705703 -1.657779 17 8 0 2.015782 1.611678 -0.593151 18 1 0 -1.845723 2.635519 0.314043 19 1 0 -2.658713 1.518339 -1.246820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.469994 1.473638 0.000000 4 C 2.874940 2.525941 1.487058 0.000000 5 C 2.437143 2.831643 2.526314 1.473778 0.000000 6 C 1.457964 2.438559 2.876196 2.470346 1.346923 7 H 4.045432 2.703281 2.137922 3.486955 4.663700 8 H 1.088914 2.134543 3.471452 3.962381 3.392596 9 H 2.131473 1.090517 2.186866 3.497613 3.922061 10 C 3.675112 2.441733 1.343472 2.486000 3.779817 11 C 4.217131 3.778903 2.485365 1.343426 2.442167 12 H 3.441333 3.922302 3.498683 2.188055 1.090748 13 H 2.184530 3.394336 3.963333 3.471169 2.133562 14 H 4.875936 4.661667 3.485726 2.136712 2.702021 15 S 3.437585 3.221025 3.329386 3.607383 3.807003 16 O 3.722968 3.848662 3.769659 3.465006 3.327723 17 O 4.251779 3.598962 3.488142 4.100158 4.719515 18 H 4.600610 3.452456 2.141004 2.770860 4.219041 19 H 4.917775 4.218158 2.770417 2.141140 3.452757 6 7 8 9 10 6 C 0.000000 7 H 4.879059 0.000000 8 H 2.183411 4.766417 0.000000 9 H 3.442952 2.437090 2.495533 0.000000 10 C 4.218605 1.080390 4.573339 2.636264 0.000000 11 C 3.675354 4.022071 5.303677 4.655835 2.942226 12 H 2.130075 5.613735 4.304992 5.012653 4.657791 13 H 1.088574 5.937634 2.458473 4.307446 5.304854 14 H 4.043649 5.102187 5.934501 5.610894 4.022266 15 S 3.738924 4.309623 3.965371 3.616335 3.954584 16 O 3.461060 5.215745 4.329873 4.533018 4.611308 17 O 4.787749 3.739231 4.804950 3.690233 3.612548 18 H 4.919131 1.800721 5.560795 3.716810 1.080580 19 H 4.600899 3.722920 6.001140 4.920852 2.700990 11 12 13 14 15 11 C 0.000000 12 H 2.638465 0.000000 13 H 4.572871 2.492580 0.000000 14 H 1.080227 2.437754 4.763701 0.000000 15 S 4.355017 4.507943 4.402462 4.971003 0.000000 16 O 4.050624 3.725808 3.948036 4.376523 1.406904 17 O 4.659650 5.483722 5.591609 5.422586 1.407270 18 H 2.700732 4.922994 6.002040 3.723542 4.542856 19 H 1.080283 3.718725 5.560342 1.800974 4.734224 16 17 18 19 16 O 0.000000 17 O 2.627242 0.000000 18 H 5.048283 4.096641 0.000000 19 H 4.632661 4.720900 2.084547 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051483 0.8202138 0.7449888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2245273875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000565 -0.000130 0.000439 Rot= 1.000000 0.000024 0.000039 0.000013 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) = -0.120363670787E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334164 -0.000061179 0.000264907 2 6 -0.000323046 -0.000052639 0.000247751 3 6 -0.000207613 -0.000041382 0.000157877 4 6 -0.000161613 -0.000040559 0.000123686 5 6 -0.000181219 -0.000045129 0.000148831 6 6 -0.000261538 -0.000048774 0.000210287 7 1 -0.000015547 -0.000002667 0.000009542 8 1 -0.000034935 -0.000004974 0.000025926 9 1 -0.000032666 -0.000005111 0.000024128 10 6 -0.000145646 -0.000032630 0.000094218 11 6 -0.000106578 -0.000040950 0.000084884 12 1 -0.000011316 -0.000003360 0.000010315 13 1 -0.000023681 -0.000003828 0.000019054 14 1 -0.000006109 -0.000003228 0.000005683 15 16 0.000951423 0.000175325 -0.000789737 16 8 0.000641365 0.000173522 -0.000547781 17 8 0.000263206 0.000044752 -0.000099008 18 1 -0.000002445 -0.000003678 0.000003486 19 1 -0.000007879 -0.000003510 0.000005953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951423 RMS 0.000232375 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633448 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 10.67791 # 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 0.004752 -1.320882 1.758888 2 6 0 -0.163574 0.015048 1.804497 3 6 0 -1.040215 0.728064 0.858635 4 6 0 -1.702251 -0.084455 -0.196275 5 6 0 -1.477768 -1.540627 -0.163003 6 6 0 -0.676496 -2.122882 0.749735 7 1 0 -0.732198 2.656691 1.728229 8 1 0 0.643462 -1.846669 2.466908 9 1 0 0.332823 0.627726 2.557756 10 6 0 -1.215864 2.055143 0.972303 11 6 0 -2.466846 0.458004 -1.158535 12 1 0 -1.987474 -2.126290 -0.929112 13 1 0 -0.507420 -3.198132 0.766053 14 1 0 -2.946576 -0.122610 -1.932886 15 16 0 1.873417 0.219652 -0.719584 16 8 0 1.400141 -0.701557 -1.671618 17 8 0 2.022507 1.613375 -0.595648 18 1 0 -1.847386 2.634997 0.314583 19 1 0 -2.662123 1.517020 -1.244305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.469937 1.473616 0.000000 4 C 2.874939 2.525968 1.487049 0.000000 5 C 2.437174 2.831658 2.526293 1.473750 0.000000 6 C 1.457976 2.438516 2.876116 2.470282 1.346903 7 H 4.045383 2.703225 2.137913 3.486919 4.663702 8 H 1.088896 2.134500 3.471392 3.962362 3.392596 9 H 2.131406 1.090497 2.186850 3.497630 3.922056 10 C 3.675073 2.441689 1.343470 2.485965 3.779825 11 C 4.217177 3.778998 2.485394 1.343432 2.442107 12 H 3.441365 3.922316 3.498668 2.188034 1.090745 13 H 2.184516 3.394278 3.963263 3.471121 2.133551 14 H 4.876001 4.661768 3.485749 2.136731 2.701973 15 S 3.465253 3.249951 3.352389 3.626533 3.826070 16 O 3.754869 3.878415 3.794908 3.490314 3.355937 17 O 4.269079 3.618604 3.504137 4.112901 4.731473 18 H 4.600587 3.452418 2.141006 2.770822 4.219069 19 H 4.917833 4.218277 2.770450 2.141131 3.452697 6 7 8 9 10 6 C 0.000000 7 H 4.879024 0.000000 8 H 2.183407 4.766376 0.000000 9 H 3.442893 2.437024 2.495472 0.000000 10 C 4.218571 1.080379 4.573300 2.636212 0.000000 11 C 3.675298 4.022019 5.303712 4.655939 2.942155 12 H 2.130071 5.613741 4.304993 5.012648 4.657804 13 H 1.088584 5.937614 2.458432 4.307365 5.304839 14 H 4.043613 5.102132 5.934555 5.611001 4.022200 15 S 3.761439 4.326683 3.992018 3.644299 3.971797 16 O 3.492210 5.232940 4.360188 4.560018 4.629599 17 O 4.801488 3.751975 4.822128 3.710862 3.625007 18 H 4.919121 1.800697 5.560769 3.716755 1.080576 19 H 4.600847 3.722824 6.001200 4.920997 2.700850 11 12 13 14 15 11 C 0.000000 12 H 2.638372 0.000000 13 H 4.572823 2.492587 0.000000 14 H 1.080219 2.437657 4.763673 0.000000 15 S 4.368910 4.522591 4.422302 4.982126 0.000000 16 O 4.069572 3.749282 3.976671 4.392879 1.406764 17 O 4.669691 5.493291 5.604049 5.430804 1.407143 18 H 2.700575 4.923033 6.002059 3.723403 4.554972 19 H 1.080280 3.718630 5.560300 1.800957 4.746538 16 17 18 19 16 O 0.000000 17 O 2.627539 0.000000 18 H 5.062017 4.104668 0.000000 19 H 4.648297 4.730306 2.084179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034645 0.8120497 0.7389730 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7779411478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000562 -0.000125 0.000446 Rot= 1.000000 0.000022 0.000043 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) = -0.121553655082E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.82D-09 Max=2.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000319458 -0.000056661 0.000255538 2 6 -0.000314802 -0.000048095 0.000242870 3 6 -0.000195730 -0.000037269 0.000152188 4 6 -0.000145099 -0.000036161 0.000114946 5 6 -0.000149642 -0.000039406 0.000129357 6 6 -0.000232788 -0.000041371 0.000191298 7 1 -0.000015142 -0.000002432 0.000009149 8 1 -0.000034391 -0.000004457 0.000024927 9 1 -0.000033175 -0.000005094 0.000023815 10 6 -0.000135710 -0.000029157 0.000089024 11 6 -0.000100523 -0.000037505 0.000082293 12 1 -0.000007329 -0.000002483 0.000008319 13 1 -0.000020354 -0.000003264 0.000016896 14 1 -0.000005215 -0.000002828 0.000005378 15 16 0.000882328 0.000156005 -0.000741830 16 8 0.000586807 0.000162081 -0.000512501 17 8 0.000249598 0.000035126 -0.000101492 18 1 -0.000000918 -0.000003819 0.000003391 19 1 -0.000008457 -0.000003207 0.000006435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882328 RMS 0.000216560 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004031800 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98301 # 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 -0.006732 -1.322743 1.768230 2 6 0 -0.175003 0.013162 1.813545 3 6 0 -1.047273 0.726669 0.864051 4 6 0 -1.707303 -0.085748 -0.192184 5 6 0 -1.482872 -1.541897 -0.158670 6 6 0 -0.684549 -2.124387 0.756472 7 1 0 -0.738528 2.655697 1.732479 8 1 0 0.629217 -1.848824 2.478488 9 1 0 0.318945 0.625579 2.568597 10 6 0 -1.220674 2.054227 0.975536 11 6 0 -2.470483 0.456698 -1.155582 12 1 0 -1.990388 -2.127375 -0.926371 13 1 0 -0.515713 -3.199677 0.773189 14 1 0 -2.948853 -0.123864 -1.930803 15 16 0 1.885169 0.221448 -0.729538 16 8 0 1.415646 -0.697412 -1.685508 17 8 0 2.029341 1.614909 -0.598377 18 1 0 -1.848713 2.634568 0.314922 19 1 0 -2.665964 1.515672 -1.241392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.469890 1.473597 0.000000 4 C 2.874947 2.525999 1.487041 0.000000 5 C 2.437204 2.831671 2.526281 1.473725 0.000000 6 C 1.457986 2.438474 2.876050 2.470228 1.346885 7 H 4.045342 2.703169 2.137906 3.486885 4.663721 8 H 1.088879 2.134458 3.471338 3.962354 3.392598 9 H 2.131340 1.090479 2.186836 3.497653 3.922051 10 C 3.675043 2.441645 1.343468 2.485934 3.779852 11 C 4.217245 3.779109 2.485423 1.343439 2.442047 12 H 3.441395 3.922329 3.498663 2.188015 1.090744 13 H 2.184503 3.394225 3.963207 3.471079 2.133540 14 H 4.876088 4.661884 3.485773 2.136749 2.701921 15 S 3.493231 3.279476 3.375499 3.645404 3.844343 16 O 3.787151 3.908766 3.820239 3.515247 3.383164 17 O 4.286750 3.638968 3.520401 4.125498 4.742827 18 H 4.600577 3.452382 2.141011 2.770789 4.219122 19 H 4.917920 4.218419 2.770482 2.141124 3.452640 6 7 8 9 10 6 C 0.000000 7 H 4.879007 0.000000 8 H 2.183404 4.766336 0.000000 9 H 3.442835 2.436950 2.495407 0.000000 10 C 4.218558 1.080368 4.573266 2.636154 0.000000 11 C 3.675256 4.021960 5.303775 4.656065 2.942072 12 H 2.130067 5.613770 4.304996 5.012642 4.657843 13 H 1.088593 5.937617 2.458397 4.307288 5.304849 14 H 4.043589 5.102071 5.934637 5.611130 4.022125 15 S 3.783467 4.344063 4.019312 3.673429 3.989063 16 O 3.522833 5.250375 4.391251 4.588079 4.647887 17 O 4.814889 3.765266 4.839926 3.732821 3.637692 18 H 4.919136 1.800673 5.560751 3.716697 1.080574 19 H 4.600815 3.722711 6.001296 4.921176 2.700680 11 12 13 14 15 11 C 0.000000 12 H 2.638268 0.000000 13 H 4.572785 2.492590 0.000000 14 H 1.080211 2.437539 4.763651 0.000000 15 S 4.382757 4.536040 4.441454 4.993000 0.000000 16 O 4.088373 3.771227 4.004581 4.408852 1.406639 17 O 4.679781 5.501863 5.615936 5.438852 1.407027 18 H 2.700389 4.923107 6.002109 3.723242 4.566828 19 H 1.080279 3.718525 5.560273 1.800941 4.759183 16 17 18 19 16 O 0.000000 17 O 2.627794 0.000000 18 H 5.075416 4.112557 0.000000 19 H 4.664174 4.740170 2.083733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017744 0.8040139 0.7330390 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3362113543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000557 -0.000119 0.000452 Rot= 1.000000 0.000020 0.000047 0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122664922155E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305397 -0.000052651 0.000245957 2 6 -0.000306196 -0.000043820 0.000237246 3 6 -0.000184167 -0.000033511 0.000146603 4 6 -0.000129907 -0.000032271 0.000106907 5 6 -0.000121394 -0.000034338 0.000112261 6 6 -0.000206653 -0.000034482 0.000174249 7 1 -0.000014713 -0.000002229 0.000008688 8 1 -0.000033886 -0.000003961 0.000023776 9 1 -0.000033610 -0.000005171 0.000023199 10 6 -0.000126007 -0.000026037 0.000083908 11 6 -0.000094634 -0.000034324 0.000079651 12 1 -0.000003691 -0.000001545 0.000006826 13 1 -0.000017352 -0.000002676 0.000015019 14 1 -0.000004390 -0.000002429 0.000005128 15 16 0.000814000 0.000137873 -0.000695970 16 8 0.000539056 0.000151812 -0.000480779 17 8 0.000237249 0.000026841 -0.000102898 18 1 0.000000577 -0.000004042 0.000003413 19 1 -0.000008885 -0.000003041 0.000006815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814000 RMS 0.000201751 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660643 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28810 # 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 -0.018452 -1.324565 1.777874 2 6 0 -0.186865 0.011290 1.823011 3 6 0 -1.054394 0.725319 0.869601 4 6 0 -1.712149 -0.086978 -0.188132 5 6 0 -1.487306 -1.543043 -0.154697 6 6 0 -0.692180 -2.125785 0.763042 7 1 0 -0.745015 2.654749 1.736898 8 1 0 0.614444 -1.850958 2.490598 9 1 0 0.304173 0.623393 2.580189 10 6 0 -1.225438 2.053372 0.978802 11 6 0 -2.474135 0.455413 -1.152515 12 1 0 -1.992100 -2.128279 -0.924375 13 1 0 -0.523283 -3.201071 0.779941 14 1 0 -2.950950 -0.125079 -1.928735 15 16 0 1.896741 0.223133 -0.739517 16 8 0 1.430911 -0.693267 -1.699484 17 8 0 2.036298 1.616277 -0.601326 18 1 0 -1.849682 2.634232 0.315058 19 1 0 -2.670221 1.514293 -1.238092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.469850 1.473579 0.000000 4 C 2.874963 2.526034 1.487034 0.000000 5 C 2.437231 2.831683 2.526276 1.473703 0.000000 6 C 1.457995 2.438436 2.875995 2.470183 1.346869 7 H 4.045307 2.703113 2.137901 3.486855 4.663753 8 H 1.088863 2.134417 3.471290 3.962355 3.392602 9 H 2.131275 1.090462 2.186825 3.497683 3.922046 10 C 3.675022 2.441602 1.343468 2.485905 3.779894 11 C 4.217331 3.779234 2.485452 1.343445 2.441987 12 H 3.441423 3.922341 3.498666 2.187998 1.090744 13 H 2.184491 3.394177 3.963163 3.471044 2.133529 14 H 4.876193 4.662012 3.485798 2.136768 2.701867 15 S 3.521446 3.309508 3.398625 3.663916 3.861757 16 O 3.819843 3.939742 3.845689 3.539858 3.409468 17 O 4.304780 3.660033 3.536920 4.137953 4.753584 18 H 4.600577 3.452348 2.141016 2.770758 4.219196 19 H 4.918033 4.218582 2.770515 2.141118 3.452585 6 7 8 9 10 6 C 0.000000 7 H 4.879005 0.000000 8 H 2.183403 4.766297 0.000000 9 H 3.442779 2.436871 2.495337 0.000000 10 C 4.218563 1.080356 4.573236 2.636094 0.000000 11 C 3.675229 4.021896 5.303861 4.656210 2.941978 12 H 2.130064 5.613818 4.305000 5.012638 4.657903 13 H 1.088601 5.937640 2.458368 4.307215 5.304879 14 H 4.043578 5.102006 5.934745 5.611277 4.022041 15 S 3.804946 4.361682 4.047195 3.703637 4.006295 16 O 3.552978 5.268073 4.423082 4.617221 4.666201 17 O 4.827951 3.779076 4.858331 3.756076 3.650586 18 H 4.919173 1.800650 5.560740 3.716636 1.080572 19 H 4.600799 3.722584 6.001423 4.921382 2.700486 11 12 13 14 15 11 C 0.000000 12 H 2.638157 0.000000 13 H 4.572755 2.492589 0.000000 14 H 1.080204 2.437405 4.763635 0.000000 15 S 4.396485 4.548230 4.459870 5.003559 0.000000 16 O 4.107071 3.791709 4.031811 4.424489 1.406529 17 O 4.689927 5.509450 5.627272 5.446740 1.406919 18 H 2.700179 4.923209 6.002184 3.723063 4.578342 19 H 1.080278 3.718414 5.560258 1.800927 4.772088 16 17 18 19 16 O 0.000000 17 O 2.628010 0.000000 18 H 5.088509 4.120295 0.000000 19 H 4.680330 4.750494 2.083224 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2000835 0.7961147 0.7271930 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8995959752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000552 -0.000113 0.000458 Rot= 1.000000 0.000017 0.000051 0.000005 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) = -0.123703392564E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000291784 -0.000049099 0.000236012 2 6 -0.000297100 -0.000039800 0.000230813 3 6 -0.000172859 -0.000030070 0.000141030 4 6 -0.000115941 -0.000028850 0.000099473 5 6 -0.000096241 -0.000029853 0.000097321 6 6 -0.000182920 -0.000028057 0.000158937 7 1 -0.000014260 -0.000002057 0.000008167 8 1 -0.000033400 -0.000003489 0.000022473 9 1 -0.000033949 -0.000005331 0.000022277 10 6 -0.000116531 -0.000023258 0.000078853 11 6 -0.000088912 -0.000031406 0.000076936 12 1 -0.000000383 -0.000000547 0.000005790 13 1 -0.000014648 -0.000002060 0.000013398 14 1 -0.000003635 -0.000002033 0.000004929 15 16 0.000746443 0.000120785 -0.000651776 16 8 0.000497218 0.000142648 -0.000451903 17 8 0.000226042 0.000019816 -0.000103375 18 1 0.000002023 -0.000004337 0.000003547 19 1 -0.000009164 -0.000003002 0.000007096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746443 RMS 0.000187798 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553533 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59320 # 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 -0.030392 -1.326346 1.787802 2 6 0 -0.199140 0.009434 1.832872 3 6 0 -1.061560 0.724016 0.875276 4 6 0 -1.716785 -0.088147 -0.184122 5 6 0 -1.491076 -1.544067 -0.151070 6 6 0 -0.699389 -2.127075 0.769448 7 1 0 -0.751632 2.653848 1.741472 8 1 0 0.599158 -1.853073 2.503215 9 1 0 0.288532 0.621172 2.592494 10 6 0 -1.230134 2.052580 0.982092 11 6 0 -2.477794 0.454149 -1.149338 12 1 0 -1.992630 -2.129005 -0.923091 13 1 0 -0.530139 -3.202315 0.786328 14 1 0 -2.952867 -0.126260 -1.926679 15 16 0 1.908065 0.224708 -0.749491 16 8 0 1.445991 -0.689121 -1.713576 17 8 0 2.043392 1.617478 -0.604486 18 1 0 -1.850277 2.633987 0.314994 19 1 0 -2.674877 1.512883 -1.234421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.469817 1.473562 0.000000 4 C 2.874985 2.526070 1.487028 0.000000 5 C 2.437257 2.831693 2.526276 1.473683 0.000000 6 C 1.458002 2.438399 2.875950 2.470145 1.346855 7 H 4.045278 2.703059 2.137897 3.486828 4.663795 8 H 1.088849 2.134379 3.471248 3.962365 3.392609 9 H 2.131212 1.090447 2.186816 3.497717 3.922041 10 C 3.675008 2.441561 1.343469 2.485879 3.779949 11 C 4.217432 3.779367 2.485480 1.343452 2.441930 12 H 3.441450 3.922353 3.498677 2.187983 1.090745 13 H 2.184481 3.394134 3.963130 3.471015 2.133518 14 H 4.876313 4.662150 3.485823 2.136786 2.701813 15 S 3.549823 3.339948 3.421673 3.681991 3.878251 16 O 3.852974 3.971363 3.871295 3.564205 3.434927 17 O 4.323162 3.681776 3.553688 4.150276 4.763761 18 H 4.600585 3.452316 2.141023 2.770731 4.219286 19 H 4.918166 4.218758 2.770546 2.141114 3.452533 6 7 8 9 10 6 C 0.000000 7 H 4.879015 0.000000 8 H 2.183404 4.766259 0.000000 9 H 3.442724 2.436792 2.495265 0.000000 10 C 4.218581 1.080345 4.573210 2.636033 0.000000 11 C 3.675212 4.021828 5.303966 4.656369 2.941876 12 H 2.130061 5.613881 4.305006 5.012635 4.657979 13 H 1.088610 5.937677 2.458346 4.307146 5.304925 14 H 4.043578 5.101938 5.934874 5.611439 4.021952 15 S 3.825817 4.379452 4.075599 3.734827 4.023405 16 O 3.582705 5.286052 4.455697 4.647452 4.684569 17 O 4.840684 3.793381 4.877330 3.780588 3.663675 18 H 4.919226 1.800626 5.560733 3.716576 1.080570 19 H 4.600798 3.722447 6.001575 4.921608 2.700275 11 12 13 14 15 11 C 0.000000 12 H 2.638041 0.000000 13 H 4.572734 2.492586 0.000000 14 H 1.080198 2.437259 4.763625 0.000000 15 S 4.410020 4.559114 4.477506 5.013742 0.000000 16 O 4.125715 3.810807 4.058417 4.439840 1.406433 17 O 4.700141 5.516078 5.638070 5.454486 1.406822 18 H 2.699952 4.923334 6.002278 3.722871 4.589432 19 H 1.080277 3.718298 5.560254 1.800914 4.785175 16 17 18 19 16 O 0.000000 17 O 2.628186 0.000000 18 H 5.101326 4.127880 0.000000 19 H 4.696804 4.761283 2.082673 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1983985 0.7883585 0.7214400 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4683031473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000546 -0.000108 0.000464 Rot= 1.000000 0.000015 0.000054 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) = -0.124674007469E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-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 -0.000278488 -0.000045965 0.000225638 2 6 -0.000287458 -0.000036020 0.000223546 3 6 -0.000161766 -0.000026915 0.000135426 4 6 -0.000103116 -0.000025863 0.000092553 5 6 -0.000073953 -0.000025880 0.000084327 6 6 -0.000161365 -0.000022065 0.000145158 7 1 -0.000013779 -0.000001910 0.000007588 8 1 -0.000032912 -0.000003036 0.000021020 9 1 -0.000034181 -0.000005568 0.000021071 10 6 -0.000107283 -0.000020808 0.000073847 11 6 -0.000083342 -0.000028735 0.000074140 12 1 0.000002604 0.000000502 0.000005172 13 1 -0.000012222 -0.000001419 0.000012007 14 1 -0.000002945 -0.000001645 0.000004769 15 16 0.000679803 0.000104606 -0.000609051 16 8 0.000460458 0.000134538 -0.000425229 17 8 0.000215848 0.000013966 -0.000103059 18 1 0.000003412 -0.000004697 0.000003786 19 1 -0.000009314 -0.000003085 0.000007290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679803 RMS 0.000174590 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006749554 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89829 # 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 -0.042541 -1.328088 1.797998 2 6 0 -0.211807 0.007593 1.843102 3 6 0 -1.068756 0.722759 0.881063 4 6 0 -1.721207 -0.089256 -0.180151 5 6 0 -1.494192 -1.544971 -0.147770 6 6 0 -0.706179 -2.128260 0.775699 7 1 0 -0.758346 2.652995 1.746181 8 1 0 0.583381 -1.855170 2.516308 9 1 0 0.272055 0.618916 2.605470 10 6 0 -1.234740 2.051847 0.985397 11 6 0 -2.481452 0.452902 -1.146057 12 1 0 -1.992004 -2.129557 -0.922478 13 1 0 -0.536291 -3.203411 0.792367 14 1 0 -2.954606 -0.127411 -1.924630 15 16 0 1.919072 0.226175 -0.759433 16 8 0 1.460945 -0.684969 -1.727814 17 8 0 2.050644 1.618514 -0.607852 18 1 0 -1.850480 2.633830 0.314732 19 1 0 -2.679911 1.511439 -1.230396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347119 0.000000 3 C 2.469789 1.473547 0.000000 4 C 2.875013 2.526107 1.487023 0.000000 5 C 2.437282 2.831702 2.526281 1.473665 0.000000 6 C 1.458008 2.438364 2.875913 2.470115 1.346843 7 H 4.045254 2.703008 2.137894 3.486803 4.663844 8 H 1.088836 2.134343 3.471210 3.962382 3.392617 9 H 2.131151 1.090433 2.186810 3.497755 3.922036 10 C 3.674999 2.441521 1.343470 2.485855 3.780011 11 C 4.217543 3.779504 2.485508 1.343459 2.441875 12 H 3.441475 3.922364 3.498694 2.187969 1.090747 13 H 2.184473 3.394095 3.963105 3.470991 2.133508 14 H 4.876444 4.662292 3.485848 2.136805 2.701761 15 S 3.578283 3.370699 3.444552 3.699553 3.893772 16 O 3.886569 4.003645 3.897091 3.588345 3.459621 17 O 4.341889 3.704177 3.570700 4.162484 4.773383 18 H 4.600599 3.452286 2.141031 2.770707 4.219387 19 H 4.918313 4.218942 2.770577 2.141110 3.452484 6 7 8 9 10 6 C 0.000000 7 H 4.879032 0.000000 8 H 2.183406 4.766223 0.000000 9 H 3.442671 2.436715 2.495191 0.000000 10 C 4.218607 1.080334 4.573187 2.635975 0.000000 11 C 3.675205 4.021759 5.304084 4.656535 2.941770 12 H 2.130059 5.613952 4.305014 5.012633 4.658066 13 H 1.088618 5.937723 2.458331 4.307081 5.304982 14 H 4.043587 5.101869 5.935017 5.611609 4.021860 15 S 3.846028 4.397287 4.104455 3.766893 4.040302 16 O 3.612075 5.304328 4.489105 4.678774 4.703019 17 O 4.853102 3.808156 4.896910 3.806312 3.676951 18 H 4.919290 1.800603 5.560732 3.716519 1.080570 19 H 4.600809 3.722307 6.001743 4.921846 2.700055 11 12 13 14 15 11 C 0.000000 12 H 2.637923 0.000000 13 H 4.572719 2.492581 0.000000 14 H 1.080192 2.437108 4.763622 0.000000 15 S 4.423290 4.568651 4.494324 5.023489 0.000000 16 O 4.144356 3.828610 4.084460 4.454963 1.406351 17 O 4.710437 5.521778 5.648346 5.462114 1.406733 18 H 2.699718 4.923471 6.002383 3.722672 4.600017 19 H 1.080278 3.718182 5.560259 1.800902 4.798369 16 17 18 19 16 O 0.000000 17 O 2.628326 0.000000 18 H 5.113898 4.135311 0.000000 19 H 4.713631 4.772544 2.082099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967272 0.7807508 0.7157837 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0425076422 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000539 -0.000103 0.000469 Rot= 1.000000 0.000014 0.000058 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125580948867E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-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=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265415 -0.000043207 0.000214818 2 6 -0.000277283 -0.000032463 0.000215485 3 6 -0.000150890 -0.000024028 0.000129785 4 6 -0.000091345 -0.000023259 0.000086078 5 6 -0.000054312 -0.000022370 0.000073085 6 6 -0.000141804 -0.000016481 0.000132743 7 1 -0.000013270 -0.000001791 0.000006962 8 1 -0.000032406 -0.000002606 0.000019429 9 1 -0.000034300 -0.000005871 0.000019603 10 6 -0.000098263 -0.000018666 0.000068882 11 6 -0.000077930 -0.000026305 0.000071262 12 1 0.000005284 0.000001592 0.000004907 13 1 -0.000010050 -0.000000757 0.000010819 14 1 -0.000002320 -0.000001269 0.000004646 15 16 0.000614348 0.000089242 -0.000567726 16 8 0.000428020 0.000127427 -0.000400218 17 8 0.000206536 0.000009203 -0.000102076 18 1 0.000004740 -0.000005113 0.000004116 19 1 -0.000009340 -0.000003278 0.000007400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614348 RMS 0.000162057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008284513 at pt 34 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20339 # 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 -0.054883 -1.329791 1.808442 2 6 0 -0.224843 0.005768 1.853673 3 6 0 -1.075965 0.721548 0.886952 4 6 0 -1.725412 -0.090308 -0.176220 5 6 0 -1.496667 -1.545756 -0.144781 6 6 0 -0.712553 -2.129341 0.781800 7 1 0 -0.765128 2.652189 1.751007 8 1 0 0.567130 -1.857251 2.529845 9 1 0 0.254774 0.616627 2.619073 10 6 0 -1.239236 2.051174 0.988707 11 6 0 -2.485102 0.451667 -1.142674 12 1 0 -1.990255 -2.129937 -0.922497 13 1 0 -0.541754 -3.204362 0.798080 14 1 0 -2.956170 -0.128538 -1.922584 15 16 0 1.929697 0.227534 -0.769314 16 8 0 1.475828 -0.680805 -1.742223 17 8 0 2.058077 1.619389 -0.611415 18 1 0 -1.850277 2.633756 0.314276 19 1 0 -2.685304 1.509954 -1.226034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.469766 1.473533 0.000000 4 C 2.875043 2.526144 1.487019 0.000000 5 C 2.437307 2.831710 2.526288 1.473650 0.000000 6 C 1.458014 2.438332 2.875881 2.470089 1.346833 7 H 4.045233 2.702960 2.137893 3.486781 4.663894 8 H 1.088824 2.134308 3.471177 3.962402 3.392626 9 H 2.131092 1.090421 2.186806 3.497794 3.922032 10 C 3.674994 2.441484 1.343472 2.485833 3.780076 11 C 4.217659 3.779642 2.485534 1.343465 2.441822 12 H 3.441500 3.922376 3.498713 2.187957 1.090751 13 H 2.184466 3.394060 3.963086 3.470971 2.133499 14 H 4.876580 4.662436 3.485873 2.136823 2.701711 15 S 3.606750 3.401659 3.467171 3.716531 3.908269 16 O 3.920648 4.036600 3.923111 3.612338 3.483631 17 O 4.360960 3.727219 3.587958 4.174595 4.782478 18 H 4.600617 3.452260 2.141041 2.770687 4.219491 19 H 4.918466 4.219128 2.770607 2.141107 3.452439 6 7 8 9 10 6 C 0.000000 7 H 4.879053 0.000000 8 H 2.183411 4.766189 0.000000 9 H 3.442620 2.436647 2.495116 0.000000 10 C 4.218638 1.080324 4.573167 2.635922 0.000000 11 C 3.675205 4.021691 5.304208 4.656702 2.941664 12 H 2.130059 5.614026 4.305025 5.012632 4.658156 13 H 1.088626 5.937774 2.458321 4.307021 5.305042 14 H 4.043603 5.101802 5.935168 5.611781 4.021768 15 S 3.865527 4.415094 4.133687 3.799727 4.056900 16 O 3.641148 5.322912 4.523309 4.711179 4.721574 17 O 4.865225 3.823375 4.917059 3.833208 3.690407 18 H 4.919359 1.800579 5.560733 3.716469 1.080570 19 H 4.600827 3.722170 6.001919 4.922087 2.699835 11 12 13 14 15 11 C 0.000000 12 H 2.637808 0.000000 13 H 4.572710 2.492575 0.000000 14 H 1.080187 2.436958 4.763624 0.000000 15 S 4.436224 4.576806 4.510288 5.032744 0.000000 16 O 4.163042 3.845213 4.110001 4.469914 1.406282 17 O 4.720835 5.526591 5.658124 5.469651 1.406654 18 H 2.699485 4.923614 6.002493 3.722474 4.610019 19 H 1.080278 3.718069 5.560271 1.800891 4.811593 16 17 18 19 16 O 0.000000 17 O 2.628428 0.000000 18 H 5.126254 4.142593 0.000000 19 H 4.730845 4.784286 2.081527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950781 0.7732958 0.7102270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6223692291 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000532 -0.000098 0.000473 Rot= 1.000000 0.000012 0.000061 -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) = -0.126427851810E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.83D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252526 -0.000040798 0.000203581 2 6 -0.000266655 -0.000029128 0.000206737 3 6 -0.000140236 -0.000021384 0.000124110 4 6 -0.000080567 -0.000021013 0.000080004 5 6 -0.000037098 -0.000019267 0.000063398 6 6 -0.000124064 -0.000011279 0.000121525 7 1 -0.000012740 -0.000001692 0.000006299 8 1 -0.000031875 -0.000002193 0.000017712 9 1 -0.000034308 -0.000006231 0.000017900 10 6 -0.000089478 -0.000016820 0.000063960 11 6 -0.000072669 -0.000024097 0.000068301 12 1 0.000007678 0.000002709 0.000004975 13 1 -0.000008107 -0.000000077 0.000009809 14 1 -0.000001759 -0.000000902 0.000004551 15 16 0.000550433 0.000074657 -0.000527915 16 8 0.000399242 0.000121254 -0.000376387 17 8 0.000197979 0.000005407 -0.000100523 18 1 0.000006003 -0.000005581 0.000004526 19 1 -0.000009255 -0.000003566 0.000007437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550433 RMS 0.000150165 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010189402 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50849 # 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 -0.067404 -1.331457 1.819113 2 6 0 -0.238228 0.003957 1.864560 3 6 0 -1.083175 0.720382 0.892930 4 6 0 -1.729399 -0.091305 -0.172329 5 6 0 -1.498514 -1.546426 -0.142083 6 6 0 -0.718518 -2.130319 0.787760 7 1 0 -0.771944 2.651430 1.755932 8 1 0 0.550430 -1.859319 2.543791 9 1 0 0.236722 0.614305 2.633257 10 6 0 -1.243600 2.050557 0.992013 11 6 0 -2.488737 0.450442 -1.139196 12 1 0 -1.987415 -2.130147 -0.923103 13 1 0 -0.546540 -3.205169 0.803485 14 1 0 -2.957563 -0.129644 -1.920539 15 16 0 1.939877 0.228788 -0.779106 16 8 0 1.490692 -0.676624 -1.756824 17 8 0 2.065712 1.620107 -0.615173 18 1 0 -1.849650 2.633763 0.313628 19 1 0 -2.691035 1.508425 -1.221353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.469747 1.473521 0.000000 4 C 2.875074 2.526180 1.487016 0.000000 5 C 2.437330 2.831718 2.526297 1.473636 0.000000 6 C 1.458019 2.438301 2.875853 2.470068 1.346823 7 H 4.045215 2.702918 2.137893 3.486761 4.663943 8 H 1.088813 2.134276 3.471147 3.962424 3.392638 9 H 2.131035 1.090411 2.186806 3.497832 3.922029 10 C 3.674990 2.441451 1.343473 2.485813 3.780139 11 C 4.217773 3.779774 2.485560 1.343471 2.441774 12 H 3.441526 3.922387 3.498734 2.187947 1.090755 13 H 2.184461 3.394028 3.963071 3.470954 2.133490 14 H 4.876717 4.662575 3.485897 2.136842 2.701666 15 S 3.635145 3.432733 3.489442 3.732856 3.921697 16 O 3.955224 4.070230 3.949381 3.636235 3.507035 17 O 4.380372 3.750887 3.605463 4.186634 4.791080 18 H 4.600637 3.452238 2.141052 2.770669 4.219592 19 H 4.918619 4.219307 2.770635 2.141105 3.452398 6 7 8 9 10 6 C 0.000000 7 H 4.879072 0.000000 8 H 2.183418 4.766157 0.000000 9 H 3.442572 2.436593 2.495041 0.000000 10 C 4.218668 1.080314 4.573149 2.635878 0.000000 11 C 3.675209 4.021628 5.304331 4.656864 2.941562 12 H 2.130059 5.614096 4.305039 5.012634 4.658242 13 H 1.088635 5.937821 2.458316 4.306965 5.305101 14 H 4.043625 5.101739 5.935320 5.611949 4.021680 15 S 3.884265 4.432785 4.163220 3.833221 4.073111 16 O 3.669979 5.341808 4.558306 4.744655 4.740251 17 O 4.877074 3.839017 4.937767 3.861236 3.704036 18 H 4.919425 1.800556 5.560737 3.716428 1.080570 19 H 4.600851 3.722042 6.002092 4.922320 2.699624 11 12 13 14 15 11 C 0.000000 12 H 2.637699 0.000000 13 H 4.572705 2.492569 0.000000 14 H 1.080182 2.436817 4.763632 0.000000 15 S 4.448754 4.583549 4.525364 5.041454 0.000000 16 O 4.181818 3.860705 4.135098 4.484747 1.406226 17 O 4.731355 5.530557 5.667428 5.477125 1.406583 18 H 2.699263 4.923751 6.002598 3.722283 4.619360 19 H 1.080279 3.717962 5.560288 1.800880 4.824769 16 17 18 19 16 O 0.000000 17 O 2.628496 0.000000 18 H 5.138416 4.149726 0.000000 19 H 4.748475 4.796517 2.080981 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934602 0.7659974 0.7047726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2080538919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000523 -0.000093 0.000477 Rot= 1.000000 0.000011 0.000063 -0.000005 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) = -0.127217991509E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.78D-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 -0.000239840 -0.000038711 0.000192009 2 6 -0.000255661 -0.000026004 0.000197409 3 6 -0.000129838 -0.000018959 0.000118437 4 6 -0.000070707 -0.000019084 0.000074281 5 6 -0.000022104 -0.000016529 0.000055088 6 6 -0.000107988 -0.000006440 0.000111381 7 1 -0.000012187 -0.000001611 0.000005603 8 1 -0.000031320 -0.000001802 0.000015893 9 1 -0.000034217 -0.000006642 0.000015998 10 6 -0.000080950 -0.000015260 0.000059095 11 6 -0.000067571 -0.000022089 0.000065285 12 1 0.000009795 0.000003842 0.000005318 13 1 -0.000006377 0.000000613 0.000008960 14 1 -0.000001252 -0.000000550 0.000004476 15 16 0.000488522 0.000060843 -0.000489822 16 8 0.000373530 0.000115980 -0.000353333 17 8 0.000190036 0.000002437 -0.000098497 18 1 0.000007204 -0.000006095 0.000005008 19 1 -0.000009076 -0.000003940 0.000007410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489822 RMS 0.000138911 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012501688 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81359 # 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 -0.080090 -1.333090 1.829991 2 6 0 -0.251940 0.002158 1.875734 3 6 0 -1.090369 0.719258 0.898985 4 6 0 -1.733166 -0.092249 -0.168478 5 6 0 -1.499747 -1.546983 -0.139658 6 6 0 -0.724077 -2.131198 0.793584 7 1 0 -0.778760 2.650716 1.760933 8 1 0 0.533300 -1.861378 2.558111 9 1 0 0.217928 0.611946 2.647978 10 6 0 -1.247808 2.049995 0.995305 11 6 0 -2.492352 0.449220 -1.135627 12 1 0 -1.983517 -2.130189 -0.924256 13 1 0 -0.550663 -3.205836 0.808601 14 1 0 -2.958788 -0.130738 -1.918489 15 16 0 1.949553 0.229940 -0.788784 16 8 0 1.505582 -0.672421 -1.771628 17 8 0 2.073573 1.620672 -0.619120 18 1 0 -1.848580 2.633845 0.312791 19 1 0 -2.697086 1.506845 -1.216372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.469730 1.473510 0.000000 4 C 2.875104 2.526212 1.487014 0.000000 5 C 2.437353 2.831725 2.526305 1.473623 0.000000 6 C 1.458024 2.438273 2.875827 2.470048 1.346815 7 H 4.045198 2.702883 2.137893 3.486743 4.663984 8 H 1.088804 2.134246 3.471121 3.962445 3.392651 9 H 2.130982 1.090403 2.186808 3.497869 3.922027 10 C 3.674987 2.441422 1.343475 2.485794 3.780194 11 C 4.217882 3.779895 2.485583 1.343476 2.441730 12 H 3.441551 3.922398 3.498753 2.187939 1.090760 13 H 2.184457 3.394000 3.963056 3.470940 2.133483 14 H 4.876849 4.662705 3.485921 2.136860 2.701628 15 S 3.663399 3.463829 3.511285 3.748467 3.934016 16 O 3.990300 4.104533 3.975916 3.660079 3.529899 17 O 4.400127 3.775168 3.623219 4.198623 4.799222 18 H 4.600655 3.452221 2.141064 2.770655 4.219682 19 H 4.918763 4.219472 2.770663 2.141104 3.452362 6 7 8 9 10 6 C 0.000000 7 H 4.879084 0.000000 8 H 2.183427 4.766129 0.000000 9 H 3.442527 2.436559 2.494969 0.000000 10 C 4.218692 1.080305 4.573133 2.635848 0.000000 11 C 3.675215 4.021573 5.304444 4.657012 2.941469 12 H 2.130062 5.614155 4.305055 5.012636 4.658318 13 H 1.088644 5.937859 2.458318 4.306913 5.305152 14 H 4.043651 5.101682 5.935465 5.612105 4.021597 15 S 3.902200 4.450270 4.192981 3.867271 4.088849 16 O 3.698611 5.361012 4.594082 4.779180 4.759057 17 O 4.888672 3.855055 4.959024 3.890357 3.717829 18 H 4.919483 1.800533 5.560742 3.716400 1.080571 19 H 4.600875 3.721930 6.002253 4.922535 2.699432 11 12 13 14 15 11 C 0.000000 12 H 2.637602 0.000000 13 H 4.572703 2.492565 0.000000 14 H 1.080179 2.436690 4.763645 0.000000 15 S 4.460818 4.588856 4.539524 5.049567 0.000000 16 O 4.200721 3.875170 4.159798 4.499510 1.406182 17 O 4.742020 5.533719 5.676283 5.484565 1.406522 18 H 2.699063 4.923872 6.002691 3.722109 4.627963 19 H 1.080281 3.717867 5.560307 1.800871 4.837827 16 17 18 19 16 O 0.000000 17 O 2.628529 0.000000 18 H 5.150398 4.156713 0.000000 19 H 4.766543 4.809246 2.080488 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1918830 0.7588590 0.6994228 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7997566671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000514 -0.000089 0.000481 Rot= 1.000000 0.000010 0.000066 -0.000007 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127954431002E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227394 -0.000036918 0.000180194 2 6 -0.000244447 -0.000023093 0.000187651 3 6 -0.000119734 -0.000016725 0.000112805 4 6 -0.000061721 -0.000017444 0.000068886 5 6 -0.000009117 -0.000014119 0.000047995 6 6 -0.000093450 -0.000001945 0.000102211 7 1 -0.000011620 -0.000001548 0.000004888 8 1 -0.000030742 -0.000001432 0.000013993 9 1 -0.000034040 -0.000007100 0.000013928 10 6 -0.000072702 -0.000013975 0.000054300 11 6 -0.000062643 -0.000020271 0.000062231 12 1 0.000011656 0.000004983 0.000005894 13 1 -0.000004842 0.000001311 0.000008249 14 1 -0.000000800 -0.000000211 0.000004421 15 16 0.000429097 0.000047855 -0.000453719 16 8 0.000350372 0.000111544 -0.000330731 17 8 0.000182588 0.000000125 -0.000096076 18 1 0.000008346 -0.000006654 0.000005555 19 1 -0.000008808 -0.000004384 0.000007325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453719 RMS 0.000128308 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015260118 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11868 # 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 -0.092927 -1.334692 1.841052 2 6 0 -0.265962 0.000368 1.887171 3 6 0 -1.097533 0.718175 0.905108 4 6 0 -1.736713 -0.093144 -0.164667 5 6 0 -1.500379 -1.547428 -0.137489 6 6 0 -0.729237 -2.131979 0.799277 7 1 0 -0.785542 2.650046 1.765993 8 1 0 0.515760 -1.863434 2.572768 9 1 0 0.198422 0.609549 2.663191 10 6 0 -1.251837 2.049484 0.998571 11 6 0 -2.495940 0.447997 -1.131973 12 1 0 -1.978593 -2.130065 -0.925915 13 1 0 -0.554137 -3.206365 0.813445 14 1 0 -2.959848 -0.131823 -1.916434 15 16 0 1.958671 0.230996 -0.798328 16 8 0 1.520536 -0.668192 -1.786637 17 8 0 2.081680 1.621093 -0.623252 18 1 0 -1.847047 2.633999 0.311764 19 1 0 -2.703435 1.505208 -1.211109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.469714 1.473501 0.000000 4 C 2.875131 2.526240 1.487013 0.000000 5 C 2.437377 2.831732 2.526312 1.473612 0.000000 6 C 1.458030 2.438246 2.875799 2.470029 1.346808 7 H 4.045181 2.702858 2.137893 3.486727 4.664014 8 H 1.088796 2.134219 3.471096 3.962463 3.392665 9 H 2.130932 1.090395 2.186815 3.497900 3.922026 10 C 3.674983 2.441400 1.343477 2.485777 3.780236 11 C 4.217977 3.780000 2.485605 1.343481 2.441692 12 H 3.441578 3.922410 3.498768 2.187933 1.090765 13 H 2.184456 3.393975 3.963041 3.470927 2.133477 14 H 4.876970 4.662822 3.485945 2.136877 2.701598 15 S 3.691445 3.494865 3.532622 3.763304 3.945190 16 O 4.025868 4.139493 4.002722 3.683902 3.552277 17 O 4.420224 3.800052 3.641228 4.210586 4.806937 18 H 4.600671 3.452209 2.141077 2.770644 4.219756 19 H 4.918890 4.219616 2.770689 2.141104 3.452331 6 7 8 9 10 6 C 0.000000 7 H 4.879086 0.000000 8 H 2.183439 4.766106 0.000000 9 H 3.442485 2.436550 2.494899 0.000000 10 C 4.218704 1.080297 4.573119 2.635835 0.000000 11 C 3.675220 4.021528 5.304541 4.657140 2.941389 12 H 2.130066 5.614196 4.305076 5.012640 4.658374 13 H 1.088653 5.937882 2.458325 4.306867 5.305187 14 H 4.043679 5.101634 5.935593 5.612243 4.021525 15 S 3.919291 4.467466 4.222904 3.901781 4.104035 16 O 3.727076 5.380509 4.630614 4.814725 4.777991 17 O 4.900040 3.871460 4.980821 3.920535 3.731778 18 H 4.919524 1.800509 5.560746 3.716390 1.080573 19 H 4.600896 3.721842 6.002391 4.922722 2.699271 11 12 13 14 15 11 C 0.000000 12 H 2.637520 0.000000 13 H 4.572703 2.492564 0.000000 14 H 1.080177 2.436587 4.763664 0.000000 15 S 4.472355 4.592704 4.552742 5.057038 0.000000 16 O 4.219779 3.888678 4.184138 4.514242 1.406149 17 O 4.752847 5.536119 5.684715 5.491998 1.406468 18 H 2.698896 4.923967 6.002762 3.721957 4.635754 19 H 1.080283 3.717787 5.560326 1.800862 4.850694 16 17 18 19 16 O 0.000000 17 O 2.628530 0.000000 18 H 5.162205 4.163548 0.000000 19 H 4.785063 4.822482 2.080075 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903563 0.7518840 0.6941798 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3977116458 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000504 -0.000085 0.000484 Rot= 1.000000 0.000009 0.000068 -0.000009 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) = -0.128640123856E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215259 -0.000035407 0.000168261 2 6 -0.000233146 -0.000020385 0.000177602 3 6 -0.000109974 -0.000014670 0.000107267 4 6 -0.000053546 -0.000016064 0.000063803 5 6 0.000002052 -0.000011999 0.000041966 6 6 -0.000080338 0.000002221 0.000093925 7 1 -0.000011045 -0.000001498 0.000004163 8 1 -0.000030149 -0.000001084 0.000012032 9 1 -0.000033792 -0.000007598 0.000011717 10 6 -0.000064766 -0.000012957 0.000049602 11 6 -0.000057901 -0.000018621 0.000059163 12 1 0.000013283 0.000006123 0.000006664 13 1 -0.000003481 0.000002011 0.000007661 14 1 -0.000000396 0.000000115 0.000004376 15 16 0.000372679 0.000035782 -0.000419890 16 8 0.000329311 0.000107878 -0.000308336 17 8 0.000175506 -0.000001705 -0.000093335 18 1 0.000009433 -0.000007255 0.000006161 19 1 -0.000008469 -0.000004888 0.000007197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419890 RMS 0.000118381 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018509627 at pt 51 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.42378 # 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 -0.105905 -1.336268 1.852277 2 6 0 -0.280277 -0.001417 1.898843 3 6 0 -1.104654 0.717130 0.911285 4 6 0 -1.740038 -0.093993 -0.160896 5 6 0 -1.500425 -1.547763 -0.135562 6 6 0 -0.734000 -2.132665 0.804842 7 1 0 -0.792255 2.649416 1.771092 8 1 0 0.497830 -1.865492 2.587727 9 1 0 0.178230 0.607108 2.678855 10 6 0 -1.255661 2.049022 1.001801 11 6 0 -2.499494 0.446769 -1.128240 12 1 0 -1.972674 -2.129773 -0.928044 13 1 0 -0.556972 -3.206756 0.818032 14 1 0 -2.960747 -0.132906 -1.914371 15 16 0 1.967185 0.231961 -0.807721 16 8 0 1.535577 -0.663935 -1.801842 17 8 0 2.090052 1.621376 -0.627565 18 1 0 -1.845026 2.634220 0.310546 19 1 0 -2.710063 1.503507 -1.205582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.469698 1.473492 0.000000 4 C 2.875153 2.526262 1.487012 0.000000 5 C 2.437400 2.831740 2.526314 1.473603 0.000000 6 C 1.458037 2.438221 2.875768 2.470009 1.346802 7 H 4.045163 2.702843 2.137894 3.486712 4.664027 8 H 1.088789 2.134194 3.471073 3.962473 3.392680 9 H 2.130886 1.090390 2.186825 3.497925 3.922027 10 C 3.674974 2.441385 1.343478 2.485759 3.780260 11 C 4.218053 3.780083 2.485625 1.343484 2.441661 12 H 3.441607 3.922422 3.498777 2.187929 1.090771 13 H 2.184456 3.393952 3.963021 3.470914 2.133472 14 H 4.877073 4.662919 3.485968 2.136894 2.701578 15 S 3.719225 3.525768 3.553388 3.777318 3.955191 16 O 4.061906 4.175084 4.029791 3.707721 3.574206 17 O 4.440664 3.825527 3.659490 4.222542 4.814253 18 H 4.600679 3.452204 2.141091 2.770636 4.219804 19 H 4.918990 4.219729 2.770713 2.141103 3.452307 6 7 8 9 10 6 C 0.000000 7 H 4.879071 0.000000 8 H 2.183454 4.766089 0.000000 9 H 3.442448 2.436575 2.494834 0.000000 10 C 4.218700 1.080289 4.573107 2.635843 0.000000 11 C 3.675221 4.021497 5.304613 4.657240 2.941328 12 H 2.130073 5.614211 4.305100 5.012646 4.658405 13 H 1.088662 5.937881 2.458337 4.306825 5.305200 14 H 4.043706 5.101598 5.935697 5.612354 4.021466 15 S 3.935508 4.484292 4.252926 3.936662 4.118595 16 O 3.755390 5.400274 4.667866 4.851246 4.797037 17 O 4.911200 3.888203 5.003151 3.951736 3.745867 18 H 4.919542 1.800486 5.560749 3.716401 1.080574 19 H 4.600910 3.721785 6.002494 4.922867 2.699150 11 12 13 14 15 11 C 0.000000 12 H 2.637458 0.000000 13 H 4.572703 2.492566 0.000000 14 H 1.080176 2.436515 4.763688 0.000000 15 S 4.483313 4.595080 4.564999 5.063825 0.000000 16 O 4.239009 3.901286 4.208140 4.528972 1.406127 17 O 4.763854 5.537793 5.692745 5.499450 1.406423 18 H 2.698773 4.924025 6.002802 3.721837 4.642664 19 H 1.080285 3.717727 5.560342 1.800853 4.863309 16 17 18 19 16 O 0.000000 17 O 2.628500 0.000000 18 H 5.173827 4.170222 0.000000 19 H 4.804039 4.836228 2.079770 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1888899 0.7450757 0.6890457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0022007477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000494 -0.000081 0.000486 Rot= 1.000000 0.000008 0.000070 -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) = -0.129277971188E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203520 -0.000034164 0.000156319 2 6 -0.000221892 -0.000017875 0.000167403 3 6 -0.000100593 -0.000012772 0.000101872 4 6 -0.000046133 -0.000014917 0.000059009 5 6 0.000011589 -0.000010140 0.000036857 6 6 -0.000068547 0.000006085 0.000086463 7 1 -0.000010470 -0.000001460 0.000003436 8 1 -0.000029554 -0.000000761 0.000010033 9 1 -0.000033492 -0.000008132 0.000009396 10 6 -0.000057179 -0.000012197 0.000045032 11 6 -0.000053359 -0.000017123 0.000056112 12 1 0.000014696 0.000007257 0.000007598 13 1 -0.000002285 0.000002713 0.000007186 14 1 -0.000000037 0.000000424 0.000004343 15 16 0.000319758 0.000024767 -0.000388584 16 8 0.000309942 0.000104886 -0.000285990 17 8 0.000168682 -0.000003250 -0.000090338 18 1 0.000010465 -0.000007899 0.000006824 19 1 -0.000008072 -0.000005442 0.000007030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388584 RMS 0.000109153 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022293833 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 13.72887 # 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 -0.119011 -1.337823 1.863643 2 6 0 -0.294868 -0.003203 1.910727 3 6 0 -1.111718 0.716119 0.917505 4 6 0 -1.743140 -0.094798 -0.157169 5 6 0 -1.499894 -1.547991 -0.133862 6 6 0 -0.738373 -2.133258 0.810282 7 1 0 -0.798864 2.648822 1.776210 8 1 0 0.479525 -1.867560 2.602954 9 1 0 0.157374 0.604617 2.694928 10 6 0 -1.259257 2.048603 1.004985 11 6 0 -2.503007 0.445531 -1.124434 12 1 0 -1.965786 -2.129313 -0.930608 13 1 0 -0.559179 -3.207013 0.822374 14 1 0 -2.961487 -0.133990 -1.912299 15 16 0 1.975060 0.232844 -0.816951 16 8 0 1.550721 -0.659652 -1.817223 17 8 0 2.098703 1.621529 -0.632052 18 1 0 -1.842494 2.634502 0.309138 19 1 0 -2.716951 1.501735 -1.199807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.469681 1.473486 0.000000 4 C 2.875167 2.526277 1.487012 0.000000 5 C 2.437424 2.831749 2.526311 1.473595 0.000000 6 C 1.458045 2.438198 2.875732 2.469988 1.346797 7 H 4.045144 2.702841 2.137894 3.486698 4.664018 8 H 1.088783 2.134172 3.471051 3.962475 3.392697 9 H 2.130844 1.090385 2.186838 3.497941 3.922029 10 C 3.674961 2.441378 1.343478 2.485742 3.780260 11 C 4.218103 3.780139 2.485643 1.343486 2.441638 12 H 3.441638 3.922435 3.498777 2.187929 1.090777 13 H 2.184459 3.393932 3.962994 3.470901 2.133469 14 H 4.877153 4.662992 3.485989 2.136911 2.701571 15 S 3.746694 3.556476 3.573527 3.790471 3.963999 16 O 4.098377 4.211263 4.057101 3.731536 3.595706 17 O 4.461447 3.851579 3.678002 4.234506 4.821198 18 H 4.600678 3.452205 2.141106 2.770630 4.219819 19 H 4.919056 4.219805 2.770736 2.141103 3.452289 6 7 8 9 10 6 C 0.000000 7 H 4.879034 0.000000 8 H 2.183471 4.766078 0.000000 9 H 3.442414 2.436640 2.494775 0.000000 10 C 4.218672 1.080283 4.573096 2.635877 0.000000 11 C 3.675216 4.021484 5.304650 4.657303 2.941290 12 H 2.130084 5.614192 4.305128 5.012654 4.658400 13 H 1.088672 5.937850 2.458355 4.306789 5.305183 14 H 4.043730 5.101576 5.935768 5.612431 4.021424 15 S 3.950829 4.500676 4.282998 3.971838 4.132461 16 O 3.783550 5.420269 4.705791 4.888691 4.816169 17 O 4.922169 3.905246 5.026006 3.983925 3.760076 18 H 4.919529 1.800463 5.560749 3.716436 1.080576 19 H 4.600914 3.721766 6.002550 4.922959 2.699082 11 12 13 14 15 11 C 0.000000 12 H 2.637422 0.000000 13 H 4.572702 2.492574 0.000000 14 H 1.080175 2.436483 4.763716 0.000000 15 S 4.493647 4.595974 4.576284 5.069896 0.000000 16 O 4.258415 3.913031 4.231808 4.543718 1.406114 17 O 4.775055 5.538774 5.700395 5.506941 1.406385 18 H 2.698704 4.924033 6.002800 3.721757 4.648629 19 H 1.080288 3.717692 5.560352 1.800845 4.875616 16 17 18 19 16 O 0.000000 17 O 2.628441 0.000000 18 H 5.185246 4.176719 0.000000 19 H 4.823466 4.850487 2.079604 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1874937 0.7384370 0.6840223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6135477054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000482 -0.000078 0.000487 Rot= 1.000000 0.000007 0.000072 -0.000012 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) = -0.129870837956E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.01D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192239 -0.000033170 0.000144480 2 6 -0.000210823 -0.000015555 0.000157182 3 6 -0.000091634 -0.000011009 0.000096669 4 6 -0.000039442 -0.000013978 0.000054498 5 6 0.000019672 -0.000008520 0.000032555 6 6 -0.000057993 0.000009659 0.000079757 7 1 -0.000009900 -0.000001434 0.000002715 8 1 -0.000028966 -0.000000460 0.000008012 9 1 -0.000033154 -0.000008701 0.000006988 10 6 -0.000049976 -0.000011689 0.000040619 11 6 -0.000049029 -0.000015757 0.000053103 12 1 0.000015914 0.000008380 0.000008665 13 1 -0.000001238 0.000003413 0.000006808 14 1 0.000000283 0.000000723 0.000004316 15 16 0.000270780 0.000014981 -0.000359986 16 8 0.000291906 0.000102446 -0.000263611 17 8 0.000162014 -0.000004705 -0.000087145 18 1 0.000011447 -0.000008587 0.000007540 19 1 -0.000007623 -0.000006037 0.000006834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359986 RMS 0.000100640 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026662308 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.03396 # 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 -0.132239 -1.339363 1.875130 2 6 0 -0.309724 -0.004996 1.922799 3 6 0 -1.118713 0.715140 0.923758 4 6 0 -1.746017 -0.095562 -0.153487 5 6 0 -1.498801 -1.548112 -0.132378 6 6 0 -0.742361 -2.133762 0.815599 7 1 0 -0.805335 2.648261 1.781330 8 1 0 0.460857 -1.869649 2.618415 9 1 0 0.135876 0.602068 2.711371 10 6 0 -1.262599 2.048224 1.008112 11 6 0 -2.506474 0.444277 -1.120563 12 1 0 -1.957957 -2.128684 -0.933577 13 1 0 -0.560772 -3.207138 0.826483 14 1 0 -2.962068 -0.135081 -1.910220 15 16 0 1.982268 0.233657 -0.826016 16 8 0 1.565966 -0.655348 -1.832748 17 8 0 2.107640 1.621561 -0.636704 18 1 0 -1.839425 2.634840 0.307539 19 1 0 -2.724080 1.499887 -1.193801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.469661 1.473480 0.000000 4 C 2.875171 2.526283 1.487013 0.000000 5 C 2.437449 2.831760 2.526302 1.473588 0.000000 6 C 1.458055 2.438178 2.875688 2.469962 1.346792 7 H 4.045121 2.702854 2.137894 3.486684 4.663981 8 H 1.088778 2.134152 3.471028 3.962464 3.392714 9 H 2.130807 1.090381 2.186856 3.497945 3.922034 10 C 3.674940 2.441380 1.343477 2.485724 3.780230 11 C 4.218121 3.780160 2.485658 1.343487 2.441624 12 H 3.441672 3.922449 3.498766 2.187931 1.090783 13 H 2.184464 3.393913 3.962957 3.470886 2.133467 14 H 4.877202 4.663034 3.486010 2.136926 2.701579 15 S 3.773821 3.586944 3.592996 3.802734 3.971609 16 O 4.135231 4.247977 4.084614 3.755331 3.616778 17 O 4.482571 3.878194 3.696755 4.246491 4.827793 18 H 4.600665 3.452215 2.141121 2.770626 4.219791 19 H 4.919077 4.219833 2.770756 2.141102 3.452278 6 7 8 9 10 6 C 0.000000 7 H 4.878969 0.000000 8 H 2.183491 4.766074 0.000000 9 H 3.442385 2.436752 2.494722 0.000000 10 C 4.218615 1.080278 4.573085 2.635942 0.000000 11 C 3.675201 4.021492 5.304645 4.657320 2.941280 12 H 2.130098 5.614130 4.305160 5.012663 4.658352 13 H 1.088682 5.937780 2.458378 4.306759 5.305127 14 H 4.043750 5.101571 5.935796 5.612463 4.021402 15 S 3.965246 4.516558 4.313083 4.007243 4.145581 16 O 3.811538 5.440447 4.744327 4.926994 4.835346 17 O 4.932965 3.922553 5.049380 4.017067 3.774383 18 H 4.919476 1.800439 5.560743 3.716501 1.080578 19 H 4.600902 3.721794 6.002548 4.922986 2.699078 11 12 13 14 15 11 C 0.000000 12 H 2.637417 0.000000 13 H 4.572699 2.492589 0.000000 14 H 1.080176 2.436499 4.763748 0.000000 15 S 4.503324 4.595389 4.586598 5.075227 0.000000 16 O 4.277985 3.923934 4.255133 4.558484 1.406111 17 O 4.786457 5.539093 5.707686 5.514488 1.406355 18 H 2.698702 4.923980 6.002746 3.721726 4.653597 19 H 1.080290 3.717686 5.560353 1.800837 4.887568 16 17 18 19 16 O 0.000000 17 O 2.628355 0.000000 18 H 5.196428 4.183019 0.000000 19 H 4.843324 4.865252 2.079605 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861778 0.7319699 0.6791107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2321034781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000470 -0.000075 0.000488 Rot= 1.000000 0.000006 0.000074 -0.000013 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) = -0.130421538325E-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.85D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.40D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181489 -0.000032412 0.000132842 2 6 -0.000200035 -0.000013417 0.000147040 3 6 -0.000083133 -0.000009365 0.000091705 4 6 -0.000033421 -0.000013225 0.000050249 5 6 0.000026460 -0.000007113 0.000028957 6 6 -0.000048597 0.000012969 0.000073753 7 1 -0.000009343 -0.000001417 0.000002008 8 1 -0.000028396 -0.000000180 0.000005984 9 1 -0.000032794 -0.000009299 0.000004516 10 6 -0.000043189 -0.000011424 0.000036391 11 6 -0.000044913 -0.000014512 0.000050156 12 1 0.000016958 0.000009490 0.000009846 13 1 -0.000000330 0.000004110 0.000006521 14 1 0.000000563 0.000001007 0.000004295 15 16 0.000226137 0.000006606 -0.000334114 16 8 0.000274862 0.000100374 -0.000241263 17 8 0.000155411 -0.000006212 -0.000083814 18 1 0.000012382 -0.000009317 0.000008311 19 1 -0.000007135 -0.000006664 0.000006618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334114 RMS 0.000092838 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031743283 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.33906 # 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 -0.145583 -1.340896 1.886719 2 6 0 -0.324832 -0.006803 1.935037 3 6 0 -1.125627 0.714188 0.930033 4 6 0 -1.748668 -0.096289 -0.149854 5 6 0 -1.497155 -1.548127 -0.131098 6 6 0 -0.745970 -2.134179 0.820795 7 1 0 -0.811634 2.647726 1.786437 8 1 0 0.441835 -1.871768 2.634078 9 1 0 0.113752 0.599453 2.728145 10 6 0 -1.265663 2.047879 1.011174 11 6 0 -2.509887 0.443006 -1.116632 12 1 0 -1.949209 -2.127884 -0.936921 13 1 0 -0.561763 -3.207132 0.830372 14 1 0 -2.962491 -0.136181 -1.908135 15 16 0 1.988800 0.234413 -0.834917 16 8 0 1.581300 -0.651032 -1.848372 17 8 0 2.116867 1.621483 -0.641512 18 1 0 -1.835794 2.635229 0.305748 19 1 0 -2.731429 1.497955 -1.187581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.469636 1.473476 0.000000 4 C 2.875162 2.526279 1.487014 0.000000 5 C 2.437474 2.831773 2.526283 1.473582 0.000000 6 C 1.458066 2.438159 2.875634 2.469931 1.346788 7 H 4.045093 2.702883 2.137892 3.486670 4.663910 8 H 1.088775 2.134135 3.471005 3.962437 3.392731 9 H 2.130776 1.090378 2.186877 3.497935 3.922040 10 C 3.674909 2.441394 1.343475 2.485706 3.780163 11 C 4.218099 3.780142 2.485670 1.343486 2.441621 12 H 3.441710 3.922465 3.498740 2.187937 1.090789 13 H 2.184471 3.393896 3.962906 3.470869 2.133467 14 H 4.877215 4.663041 3.486029 2.136939 2.701603 15 S 3.800591 3.617143 3.611771 3.814098 3.978026 16 O 4.172403 4.285156 4.112276 3.779073 3.637403 17 O 4.504034 3.905358 3.715738 4.258501 4.834058 18 H 4.600636 3.452234 2.141137 2.770623 4.219713 19 H 4.919044 4.219804 2.770773 2.141100 3.452275 6 7 8 9 10 6 C 0.000000 7 H 4.878871 0.000000 8 H 2.183514 4.766078 0.000000 9 H 3.442361 2.436919 2.494679 0.000000 10 C 4.218523 1.080274 4.573073 2.636042 0.000000 11 C 3.675175 4.021525 5.304589 4.657282 2.941304 12 H 2.130116 5.614018 4.305197 5.012673 4.658251 13 H 1.088693 5.937664 2.458406 4.306734 5.305026 14 H 4.043764 5.101586 5.935772 5.612444 4.021406 15 S 3.978766 4.531888 4.343159 4.042830 4.157913 16 O 3.839319 5.460748 4.783402 4.966077 4.854516 17 O 4.943600 3.940080 5.073266 4.051124 3.788759 18 H 4.919374 1.800416 5.560731 3.716601 1.080580 19 H 4.600872 3.721877 6.002476 4.922934 2.699150 11 12 13 14 15 11 C 0.000000 12 H 2.637447 0.000000 13 H 4.572692 2.492611 0.000000 14 H 1.080178 2.436571 4.763786 0.000000 15 S 4.512323 4.593339 4.595954 5.079805 0.000000 16 O 4.297694 3.933997 4.278088 4.573258 1.406115 17 O 4.798063 5.538772 5.714633 5.522101 1.406332 18 H 2.698779 4.923853 6.002630 3.721751 4.657526 19 H 1.080293 3.717715 5.560344 1.800829 4.899130 16 17 18 19 16 O 0.000000 17 O 2.628245 0.000000 18 H 5.207329 4.189094 0.000000 19 H 4.863581 4.880515 2.079805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849516 0.7256759 0.6743113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8582261352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000457 -0.000073 0.000488 Rot= 1.000000 0.000005 0.000076 -0.000014 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) = -0.130932801524E-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171311 -0.000031880 0.000121474 2 6 -0.000189616 -0.000011439 0.000137061 3 6 -0.000075095 -0.000007825 0.000087000 4 6 -0.000028026 -0.000012639 0.000046263 5 6 0.000032098 -0.000005898 0.000025969 6 6 -0.000040282 0.000016032 0.000068411 7 1 -0.000008808 -0.000001408 0.000001322 8 1 -0.000027854 0.000000082 0.000003958 9 1 -0.000032420 -0.000009923 0.000001995 10 6 -0.000036864 -0.000011393 0.000032387 11 6 -0.000041012 -0.000013369 0.000047285 12 1 0.000017849 0.000010588 0.000011121 13 1 0.000000452 0.000004804 0.000006313 14 1 0.000000811 0.000001279 0.000004278 15 16 0.000186104 -0.000000188 -0.000310895 16 8 0.000258516 0.000098488 -0.000219053 17 8 0.000148803 -0.000007904 -0.000080408 18 1 0.000013271 -0.000010092 0.000009134 19 1 -0.000006617 -0.000007314 0.000006386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310895 RMS 0.000085729 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037570787 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 14.64415 # 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 -0.159041 -1.342429 1.898393 2 6 0 -0.340187 -0.008631 1.947420 3 6 0 -1.132449 0.713259 0.936322 4 6 0 -1.751092 -0.096981 -0.146272 5 6 0 -1.494970 -1.548039 -0.130013 6 6 0 -0.749211 -2.134514 0.825873 7 1 0 -0.817735 2.647209 1.791519 8 1 0 0.422461 -1.873930 2.649915 9 1 0 0.091018 0.596762 2.745216 10 6 0 -1.268430 2.047561 1.014164 11 6 0 -2.513239 0.441712 -1.112651 12 1 0 -1.939567 -2.126909 -0.940616 13 1 0 -0.562169 -3.206999 0.834053 14 1 0 -2.962756 -0.137293 -1.906046 15 16 0 1.994657 0.235129 -0.843665 16 8 0 1.596696 -0.646714 -1.864043 17 8 0 2.126382 1.621306 -0.646466 18 1 0 -1.831578 2.635660 0.303769 19 1 0 -2.738979 1.495934 -1.181164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469606 1.473473 0.000000 4 C 2.875138 2.526263 1.487016 0.000000 5 C 2.437501 2.831789 2.526254 1.473578 0.000000 6 C 1.458080 2.438144 2.875566 2.469893 1.346785 7 H 4.045060 2.702933 2.137890 3.486656 4.663801 8 H 1.088772 2.134120 3.470979 3.962391 3.392749 9 H 2.130750 1.090375 2.186902 3.497907 3.922049 10 C 3.674866 2.441420 1.343471 2.485687 3.780053 11 C 4.218031 3.780078 2.485680 1.343482 2.441629 12 H 3.441751 3.922482 3.498697 2.187947 1.090794 13 H 2.184480 3.393879 3.962839 3.470848 2.133469 14 H 4.877184 4.663006 3.486046 2.136951 2.701647 15 S 3.827008 3.647063 3.629842 3.824565 3.983276 16 O 4.209817 4.322720 4.140024 3.802714 3.657547 17 O 4.525836 3.933052 3.734936 4.270540 4.840007 18 H 4.600586 3.452262 2.141152 2.770621 4.219574 19 H 4.918948 4.219710 2.770787 2.141098 3.452281 6 7 8 9 10 6 C 0.000000 7 H 4.878734 0.000000 8 H 2.183540 4.766091 0.000000 9 H 3.442343 2.437151 2.494645 0.000000 10 C 4.218388 1.080270 4.573061 2.636183 0.000000 11 C 3.675134 4.021586 5.304472 4.657180 2.941367 12 H 2.130138 5.613846 4.305239 5.012685 4.658089 13 H 1.088703 5.937491 2.458440 4.306715 5.304870 14 H 4.043768 5.101623 5.935688 5.612362 4.021437 15 S 3.991413 4.546633 4.373218 4.078564 4.169434 16 O 3.866843 5.481107 4.822935 5.005853 4.873617 17 O 4.954089 3.957786 5.097661 4.086062 3.803175 18 H 4.919215 1.800392 5.560710 3.716739 1.080582 19 H 4.600818 3.722023 6.002320 4.922789 2.699310 11 12 13 14 15 11 C 0.000000 12 H 2.637519 0.000000 13 H 4.572681 2.492642 0.000000 14 H 1.080180 2.436708 4.763828 0.000000 15 S 4.520637 4.589852 4.604383 5.083631 0.000000 16 O 4.317503 3.943203 4.300637 4.588015 1.406126 17 O 4.809871 5.537832 5.721256 5.529787 1.406316 18 H 2.698947 4.923639 6.002438 3.721843 4.660389 19 H 1.080295 3.717783 5.560321 1.800822 4.910280 16 17 18 19 16 O 0.000000 17 O 2.628112 0.000000 18 H 5.217897 4.194915 0.000000 19 H 4.884194 4.896260 2.080235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838243 0.7195548 0.6696234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4922491289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\Exercise 3\exoirc.chk" B after Tr= -0.000443 -0.000071 0.000487 Rot= 1.000000 0.000005 0.000077 -0.000015 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131407230267E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-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 -0.000161715 -0.000031552 0.000110432 2 6 -0.000179616 -0.000009618 0.000127291 3 6 -0.000067543 -0.000006385 0.000082584 4 6 -0.000023215 -0.000012194 0.000042512 5 6 0.000036700 -0.000004874 0.000023536 6 6 -0.000032981 0.000018877 0.000063670 7 1 -0.000008304 -0.000001408 0.000000667 8 1 -0.000027342 0.000000330 0.000001939 9 1 -0.000032035 -0.000010557 -0.000000535 10 6 -0.000031016 -0.000011576 0.000028625 11 6 -0.000037322 -0.000012311 0.000044500 12 1 0.000018606 0.000011672 0.000012476 13 1 0.000001118 0.000005491 0.000006174 14 1 0.000001030 0.000001543 0.000004269 15 16 0.000150845 -0.000005258 -0.000290113 16 8 0.000242610 0.000096548 -0.000197197 17 8 0.000142137 -0.000009835 -0.000076974 18 1 0.000014115 -0.000010906 0.000010006 19 1 -0.000006069 -0.000007985 0.000006138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290113 RMS 0.000079269 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044136841 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94925 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94925 2 -0.02263 -14.64415 3 -0.02258 -14.33906 4 -0.02252 -14.03396 5 -0.02246 -13.72887 6 -0.02240 -13.42378 7 -0.02233 -13.11868 8 -0.02226 -12.81359 9 -0.02218 -12.50849 10 -0.02209 -12.20339 11 -0.02200 -11.89829 12 -0.02191 -11.59320 13 -0.02180 -11.28810 14 -0.02169 -10.98301 15 -0.02157 -10.67791 16 -0.02144 -10.37282 17 -0.02131 -10.06772 18 -0.02116 -9.76262 19 -0.02100 -9.45753 20 -0.02083 -9.15243 21 -0.02064 -8.84733 22 -0.02044 -8.54222 23 -0.02022 -8.23712 24 -0.01998 -7.93201 25 -0.01972 -7.62691 26 -0.01944 -7.32181 27 -0.01913 -7.01671 28 -0.01880 -6.71162 29 -0.01843 -6.40653 30 -0.01803 -6.10145 31 -0.01759 -5.79638 32 -0.01712 -5.49130 33 -0.01659 -5.18623 34 -0.01602 -4.88115 35 -0.01540 -4.57606 36 -0.01471 -4.27097 37 -0.01396 -3.96587 38 -0.01314 -3.66077 39 -0.01224 -3.35566 40 -0.01126 -3.05055 41 -0.01020 -2.74544 42 -0.00906 -2.44034 43 -0.00784 -2.13524 44 -0.00654 -1.83016 45 -0.00518 -1.52509 46 -0.00380 -1.22003 47 -0.00246 -0.91500 48 -0.00126 -0.60998 49 -0.00036 -0.30500 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61011 53 -0.00469 0.91518 54 -0.00846 1.22026 55 -0.01299 1.52533 56 -0.01785 1.83036 57 -0.02261 2.13529 58 -0.02691 2.43998 59 -0.03054 2.74429 60 -0.03345 3.04838 61 -0.03574 3.35252 62 -0.03745 3.65635 63 -0.03870 3.95970 64 -0.03963 4.26324 65 -0.04035 4.56730 66 -0.04089 4.87167 67 -0.04131 5.17628 68 -0.04161 5.48105 69 -0.04179 5.78572 70 -0.04188 6.08682 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159041 -1.342429 1.898393 2 6 0 -0.340187 -0.008631 1.947420 3 6 0 -1.132449 0.713259 0.936322 4 6 0 -1.751092 -0.096981 -0.146272 5 6 0 -1.494970 -1.548039 -0.130013 6 6 0 -0.749211 -2.134514 0.825873 7 1 0 -0.817735 2.647209 1.791519 8 1 0 0.422461 -1.873930 2.649915 9 1 0 0.091018 0.596762 2.745216 10 6 0 -1.268430 2.047561 1.014164 11 6 0 -2.513239 0.441712 -1.112651 12 1 0 -1.939567 -2.126909 -0.940616 13 1 0 -0.562169 -3.206999 0.834053 14 1 0 -2.962756 -0.137293 -1.906046 15 16 0 1.994657 0.235129 -0.843665 16 8 0 1.596696 -0.646714 -1.864043 17 8 0 2.126382 1.621306 -0.646466 18 1 0 -1.831578 2.635660 0.303769 19 1 0 -2.738979 1.495934 -1.181164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469606 1.473473 0.000000 4 C 2.875138 2.526263 1.487016 0.000000 5 C 2.437501 2.831789 2.526254 1.473578 0.000000 6 C 1.458080 2.438144 2.875566 2.469893 1.346785 7 H 4.045060 2.702933 2.137890 3.486656 4.663801 8 H 1.088772 2.134120 3.470979 3.962391 3.392749 9 H 2.130750 1.090375 2.186902 3.497907 3.922049 10 C 3.674866 2.441420 1.343471 2.485687 3.780053 11 C 4.218031 3.780078 2.485680 1.343482 2.441629 12 H 3.441751 3.922482 3.498697 2.187947 1.090794 13 H 2.184480 3.393879 3.962839 3.470848 2.133469 14 H 4.877184 4.663006 3.486046 2.136951 2.701647 15 S 3.827008 3.647063 3.629842 3.824565 3.983276 16 O 4.209817 4.322720 4.140024 3.802714 3.657547 17 O 4.525836 3.933052 3.734936 4.270540 4.840007 18 H 4.600586 3.452262 2.141152 2.770621 4.219574 19 H 4.918948 4.219710 2.770787 2.141098 3.452281 6 7 8 9 10 6 C 0.000000 7 H 4.878734 0.000000 8 H 2.183540 4.766091 0.000000 9 H 3.442343 2.437151 2.494645 0.000000 10 C 4.218388 1.080270 4.573061 2.636183 0.000000 11 C 3.675134 4.021586 5.304472 4.657180 2.941367 12 H 2.130138 5.613846 4.305239 5.012685 4.658089 13 H 1.088703 5.937491 2.458440 4.306715 5.304870 14 H 4.043768 5.101623 5.935688 5.612362 4.021437 15 S 3.991413 4.546633 4.373218 4.078564 4.169434 16 O 3.866843 5.481107 4.822935 5.005853 4.873617 17 O 4.954089 3.957786 5.097661 4.086062 3.803175 18 H 4.919215 1.800392 5.560710 3.716739 1.080582 19 H 4.600818 3.722023 6.002320 4.922789 2.699310 11 12 13 14 15 11 C 0.000000 12 H 2.637519 0.000000 13 H 4.572681 2.492642 0.000000 14 H 1.080180 2.436708 4.763828 0.000000 15 S 4.520637 4.589852 4.604383 5.083631 0.000000 16 O 4.317503 3.943203 4.300637 4.588015 1.406126 17 O 4.809871 5.537832 5.721256 5.529787 1.406316 18 H 2.698947 4.923639 6.002438 3.721843 4.660389 19 H 1.080295 3.717783 5.560321 1.800822 4.910280 16 17 18 19 16 O 0.000000 17 O 2.628112 0.000000 18 H 5.217897 4.194915 0.000000 19 H 4.884194 4.896260 2.080235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838243 0.7195548 0.6696234 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142630 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177491 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960369 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.953012 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152303 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841907 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853949 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847356 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.343639 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.352665 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846280 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850906 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841812 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.859348 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.569306 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572102 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841097 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841590 Mulliken charges: 1 1 C -0.142630 2 C -0.177491 3 C 0.039631 4 C 0.046988 5 C -0.152238 6 C -0.152303 7 H 0.158093 8 H 0.146051 9 H 0.152644 10 C -0.343639 11 C -0.352665 12 H 0.153720 13 H 0.149094 14 H 0.158188 15 S 1.140652 16 O -0.569306 17 O -0.572102 18 H 0.158903 19 H 0.158410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003421 2 C -0.024847 3 C 0.039631 4 C 0.046988 5 C 0.001482 6 C -0.003209 10 C -0.026644 11 C -0.036066 15 S 1.140652 16 O -0.569306 17 O -0.572102 APT charges: 1 1 C -0.142630 2 C -0.177491 3 C 0.039631 4 C 0.046988 5 C -0.152238 6 C -0.152303 7 H 0.158093 8 H 0.146051 9 H 0.152644 10 C -0.343639 11 C -0.352665 12 H 0.153720 13 H 0.149094 14 H 0.158188 15 S 1.140652 16 O -0.569306 17 O -0.572102 18 H 0.158903 19 H 0.158410 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003421 2 C -0.024847 3 C 0.039631 4 C 0.046988 5 C 0.001482 6 C -0.003209 10 C -0.026644 11 C -0.036066 15 S 1.140652 16 O -0.569306 17 O -0.572102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3211 Y= -0.2601 Z= 1.5562 Tot= 1.6101 N-N= 3.274922491289D+02 E-N=-5.836307349668D+02 KE=-3.417619649898D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.963 -4.676 123.801 33.566 14.522 67.084 This type of calculation cannot be archived. Any fool can criticize, condemn, and complain -- and most do. -- Dale Carnegie Job cpu time: 0 days 0 hours 5 minutes 13.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 10:55:00 2017.