Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6872. 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 21-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic \jsheny3_ex3_che_irc.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.81076 -0.0001 0.37049 O 3.12581 0.00032 -0.18026 O 1.4217 -0.00209 1.74024 C -0.65584 -0.72919 -0.64595 C -0.65635 0.73064 -0.64485 C -1.80229 1.41344 -0.05804 H -1.78509 2.50319 -0.05768 C -2.85311 0.72308 0.44692 H -3.72012 1.23027 0.86898 C -2.85239 -0.72489 0.44622 H -3.71879 -1.23337 0.86798 C -1.80096 -1.41371 -0.05961 H -1.78271 -2.50345 -0.06039 C 0.48561 -1.41179 -0.99234 H 0.60252 -2.46433 -0.76092 H 1.17755 -1.08992 -1.76487 C 0.4847 1.41447 -0.98949 H 1.17739 1.09456 -1.76216 H 0.60081 2.46658 -0.75577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.810763 -0.000098 0.370487 2 8 0 3.125806 0.000318 -0.180258 3 8 0 1.421695 -0.002092 1.740235 4 6 0 -0.655838 -0.729188 -0.645947 5 6 0 -0.656354 0.730638 -0.644845 6 6 0 -1.802289 1.413437 -0.058036 7 1 0 -1.785092 2.503191 -0.057683 8 6 0 -2.853113 0.723075 0.446922 9 1 0 -3.720121 1.230272 0.868981 10 6 0 -2.852385 -0.724893 0.446221 11 1 0 -3.718786 -1.233374 0.867980 12 6 0 -1.800960 -1.413712 -0.059611 13 1 0 -1.782709 -2.503450 -0.060389 14 6 0 0.485607 -1.411787 -0.992342 15 1 0 0.602516 -2.464325 -0.760923 16 1 0 1.177545 -1.089922 -1.764872 17 6 0 0.484704 1.414467 -0.989493 18 1 0 1.177393 1.094561 -1.762157 19 1 0 0.600812 2.466583 -0.755767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425713 0.000000 3 O 1.423934 2.567546 0.000000 4 C 2.765652 3.879417 3.246333 0.000000 5 C 2.766142 3.879941 3.247120 1.459827 0.000000 6 C 3.903314 5.128154 3.953679 2.500166 1.457301 7 H 4.402267 5.513286 4.448869 3.474125 2.181915 8 C 4.720229 6.055015 4.524656 2.851569 2.453113 9 H 5.687968 7.034231 5.358738 3.940091 3.453690 10 C 4.719747 6.054517 4.523790 2.453094 2.851587 11 H 5.687212 7.033437 5.357371 3.453669 3.940111 12 C 3.902285 5.127091 3.951914 1.457281 2.500172 13 H 4.400621 5.511510 4.446037 2.181908 3.474131 14 C 2.367743 3.102285 3.214106 1.374346 2.452512 15 H 2.968563 3.574721 3.604086 2.146480 3.435988 16 H 2.479605 2.737763 3.678146 2.177938 2.816396 17 C 2.368327 3.103240 3.214966 2.452370 1.374197 18 H 2.479437 2.737898 3.678190 2.816509 2.177947 19 H 2.969334 3.576209 3.605306 3.435721 2.146223 6 7 8 9 10 6 C 0.000000 7 H 1.089890 0.000000 8 C 1.354922 2.136377 0.000000 9 H 2.137987 2.494668 1.089535 0.000000 10 C 2.435042 3.437086 1.447968 2.180450 0.000000 11 H 3.396480 4.307893 2.180452 2.463647 1.089534 12 C 2.827150 3.916936 2.435048 3.396485 1.354929 13 H 3.916937 5.006642 3.437091 4.307897 2.136381 14 C 3.753570 4.621333 4.216179 5.304069 3.699118 15 H 4.616728 5.556207 4.853842 5.915389 4.052056 16 H 4.249648 4.960058 4.942185 6.025580 4.611129 17 C 2.469403 2.684318 3.698964 4.600914 4.215958 18 H 3.447349 3.696727 4.611183 5.561200 4.942313 19 H 2.714929 2.486202 4.051651 4.778989 4.853335 11 12 13 14 15 11 H 0.000000 12 C 2.137991 0.000000 13 H 2.494666 1.089891 0.000000 14 C 4.601038 2.469490 2.684310 0.000000 15 H 4.779353 2.715202 2.486278 1.084001 0.000000 16 H 5.561164 3.447354 3.696813 1.085900 1.796540 17 C 5.303828 3.753337 4.621090 2.826256 3.887306 18 H 6.025734 4.249786 4.960232 2.711635 3.741473 19 H 5.914826 4.616257 5.555713 3.887286 4.930911 16 17 18 19 16 H 0.000000 17 C 2.711679 0.000000 18 H 2.184485 1.085895 0.000000 19 H 3.741610 1.084000 1.796583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052513 0.7011254 0.6546572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7124821043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400178099198E-02 A.U. after 22 cycles NFock= 21 Conv=0.47D-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=1.45D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.04D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.32D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.87D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10953 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14857 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.659559 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.672868 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.643914 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948726 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.948851 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172152 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 0.844521 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.125536 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849773 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.125485 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849774 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172190 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.844508 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.412726 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834109 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824297 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.412579 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824302 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.834131 Mulliken charges: 1 1 S 1.340441 2 O -0.672868 3 O -0.643914 4 C 0.051274 5 C 0.051149 6 C -0.172152 7 H 0.155479 8 C -0.125536 9 H 0.150227 10 C -0.125485 11 H 0.150226 12 C -0.172190 13 H 0.155492 14 C -0.412726 15 H 0.165891 16 H 0.175703 17 C -0.412579 18 H 0.175698 19 H 0.165869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.340441 2 O -0.672868 3 O -0.643914 4 C 0.051274 5 C 0.051149 6 C -0.016673 8 C 0.024691 10 C 0.024741 12 C -0.016698 14 C -0.071132 17 C -0.071011 APT charges: 1 1 S 1.340441 2 O -0.672868 3 O -0.643914 4 C 0.051274 5 C 0.051149 6 C -0.172152 7 H 0.155479 8 C -0.125536 9 H 0.150227 10 C -0.125485 11 H 0.150226 12 C -0.172190 13 H 0.155492 14 C -0.412726 15 H 0.165891 16 H 0.175703 17 C -0.412579 18 H 0.175698 19 H 0.165869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.340441 2 O -0.672868 3 O -0.643914 4 C 0.051274 5 C 0.051149 6 C -0.016673 8 C 0.024691 10 C 0.024741 12 C -0.016698 14 C -0.071132 17 C -0.071011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2218 Y= 0.0043 Z= -1.9531 Tot= 3.7676 N-N= 3.377124821043D+02 E-N=-6.035238388537D+02 KE=-3.434129738307D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.070 0.022 83.332 -27.281 -0.004 56.609 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008313 -0.000011209 -0.000011424 2 8 -0.000000478 0.000007022 -0.000002711 3 8 -0.000001515 0.000005003 0.000000609 4 6 0.000046114 -0.000050552 -0.000022339 5 6 -0.000047521 -0.000046363 0.000034586 6 6 -0.000014861 -0.000000233 0.000015956 7 1 -0.000001298 0.000000302 0.000000263 8 6 0.000006262 0.000014958 -0.000008184 9 1 0.000001683 0.000000780 0.000001490 10 6 0.000010586 -0.000016541 -0.000006630 11 1 0.000000507 -0.000000862 -0.000000379 12 6 -0.000020983 0.000001488 0.000002270 13 1 -0.000000473 -0.000000248 0.000001653 14 6 -0.000040802 0.000021313 0.000005603 15 1 -0.000008573 0.000004095 0.000008217 16 1 0.000003466 0.000005079 0.000007813 17 6 0.000074270 0.000059451 -0.000027421 18 1 -0.000001908 -0.000004149 0.000009117 19 1 0.000003838 0.000010664 -0.000008489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074270 RMS 0.000021111 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 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 16 0 1.758973 -0.000075 0.341464 2 8 0 3.080258 0.000344 -0.198676 3 8 0 1.379205 -0.002060 1.716046 4 6 0 -0.701522 -0.726371 -0.664164 5 6 0 -0.702032 0.727858 -0.663069 6 6 0 -1.844617 1.412780 -0.079515 7 1 0 -1.827695 2.502401 -0.079009 8 6 0 -2.897051 0.721910 0.426506 9 1 0 -3.763212 1.230702 0.848310 10 6 0 -2.896326 -0.723685 0.425806 11 1 0 -3.761879 -1.233758 0.847309 12 6 0 -1.843293 -1.413011 -0.081093 13 1 0 -1.825321 -2.502617 -0.081723 14 6 0 0.454384 -1.403086 -0.999820 15 1 0 0.573171 -2.453993 -0.761134 16 1 0 1.125755 -1.092868 -1.795959 17 6 0 0.453479 1.405786 -0.996994 18 1 0 1.125603 1.097560 -1.793263 19 1 0 0.571485 2.456247 -0.755973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.427426 0.000000 3 O 1.426080 2.561201 0.000000 4 C 2.755508 3.879001 3.243370 0.000000 5 C 2.755997 3.879517 3.244151 1.454229 0.000000 6 C 3.893487 5.124799 3.952067 2.494884 1.454356 7 H 4.393560 5.510228 4.447331 3.469242 2.181112 8 C 4.712436 6.053076 4.524755 2.847354 2.450574 9 H 5.680337 7.031574 5.358835 3.935944 3.450788 10 C 4.711956 6.052582 4.523895 2.450552 2.847376 11 H 5.679583 7.030784 5.357474 3.450765 3.935968 12 C 3.892463 5.123744 3.950315 1.454334 2.494893 13 H 4.391921 5.508466 4.444519 2.181104 3.469252 14 C 2.338682 3.083287 3.192820 1.380843 2.447779 15 H 2.939993 3.553254 3.577441 2.149168 3.429277 16 H 2.482688 2.750728 3.686229 2.180418 2.817675 17 C 2.339280 3.084242 3.193680 2.447631 1.380688 18 H 2.482542 2.750866 3.686289 2.817796 2.180429 19 H 2.940751 3.554713 3.578626 3.428999 2.148908 6 7 8 9 10 6 C 0.000000 7 H 1.089753 0.000000 8 C 1.356826 2.137573 0.000000 9 H 2.138930 2.494668 1.089506 0.000000 10 C 2.434323 3.435760 1.445596 2.179364 0.000000 11 H 3.396920 4.307903 2.179367 2.464460 1.089505 12 C 2.825792 3.915444 2.434327 3.396924 1.356833 13 H 3.915445 5.005020 3.435764 4.307905 2.137577 14 C 3.749862 4.616125 4.216886 5.304765 3.704221 15 H 4.611099 5.549351 4.851730 5.913671 4.054652 16 H 4.248242 4.959511 4.941228 6.024378 4.609737 17 C 2.474482 2.692400 3.704064 4.606114 4.216658 18 H 3.443618 3.692454 4.609797 5.558430 4.941368 19 H 2.717345 2.493286 4.054247 4.781765 4.851215 11 12 13 14 15 11 H 0.000000 12 C 2.138933 0.000000 13 H 2.494666 1.089754 0.000000 14 C 4.606238 2.474566 2.692383 0.000000 15 H 4.782125 2.717609 2.493337 1.084199 0.000000 16 H 5.558389 3.443618 3.692540 1.086652 1.796907 17 C 5.304517 3.749621 4.615872 2.808874 3.868831 18 H 6.024546 4.248392 4.959697 2.708010 3.739519 19 H 5.913095 4.610616 5.548840 3.868802 4.910244 16 17 18 19 16 H 0.000000 17 C 2.708058 0.000000 18 H 2.190430 1.086645 0.000000 19 H 3.739654 1.084198 1.796956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207100 0.7029799 0.6561107 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0034643879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.082132 0.000039 -0.037861 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369997635278E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-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=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=6.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.12D-04 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=9.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.63D-08 Max=7.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.60D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.005038318 -0.000010254 -0.005408798 2 8 -0.000668024 0.000008297 0.000504412 3 8 0.000314313 0.000008101 -0.001238469 4 6 -0.001002508 0.000921126 0.000617859 5 6 -0.001094837 -0.001019637 0.000672210 6 6 0.000509154 -0.000139185 -0.000477094 7 1 0.000017043 -0.000016328 -0.000015172 8 6 -0.000224451 -0.000512463 -0.000011398 9 1 0.000016690 0.000005460 -0.000002985 10 6 -0.000221124 0.000510966 -0.000009297 11 1 0.000015463 -0.000005460 -0.000004877 12 6 0.000501661 0.000141538 -0.000491591 13 1 0.000017677 0.000016421 -0.000013966 14 6 0.003514802 0.002023782 0.002783645 15 1 0.000212530 0.000206317 0.000302632 16 1 -0.000359870 -0.000207224 -0.000119981 17 6 0.003629967 -0.001947147 0.002745639 18 1 -0.000365540 0.000208231 -0.000118798 19 1 0.000225371 -0.000192541 0.000286028 ------------------------------------------------------------------- Cartesian Forces: Max 0.005408798 RMS 0.001407844 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 = 0.000004812 at pt 43 Maximum DWI gradient std dev = 0.054897563 at pt 41 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.24430 # 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 16 0 1.751012 -0.000084 0.332921 2 8 0 3.078244 0.000373 -0.197082 3 8 0 1.380228 -0.002032 1.712282 4 6 0 -0.704477 -0.723091 -0.661918 5 6 0 -0.704967 0.724520 -0.660761 6 6 0 -1.843137 1.412021 -0.081186 7 1 0 -1.826698 2.501477 -0.079923 8 6 0 -2.897664 0.720297 0.426329 9 1 0 -3.762539 1.231152 0.848158 10 6 0 -2.896943 -0.722080 0.425621 11 1 0 -3.761223 -1.234211 0.847125 12 6 0 -1.841855 -1.412271 -0.082822 13 1 0 -1.824379 -2.501713 -0.082672 14 6 0 0.467484 -1.394267 -0.987570 15 1 0 0.584939 -2.444449 -0.744367 16 1 0 1.115031 -1.098298 -1.808874 17 6 0 0.466653 1.397000 -0.984811 18 1 0 1.114841 1.102927 -1.806265 19 1 0 0.583406 2.446769 -0.739522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.429142 0.000000 3 O 1.428328 2.555178 0.000000 4 C 2.746246 3.879232 3.240793 0.000000 5 C 2.746687 3.879700 3.241489 1.447611 0.000000 6 C 3.883740 5.121150 3.950463 2.488473 1.450516 7 H 4.385004 5.507060 4.445664 3.463515 2.180191 8 C 4.705089 6.051314 4.525018 2.842133 2.447386 9 H 5.672800 7.028773 5.358685 3.930794 3.447065 10 C 4.704611 6.050831 4.524175 2.447377 2.842118 11 H 5.672056 7.028007 5.357358 3.447050 3.930782 12 C 3.882758 5.120155 3.948796 1.450500 2.488453 13 H 4.383410 5.505381 4.442946 2.180184 3.463502 14 C 2.309737 3.063650 3.171848 1.389251 2.443502 15 H 2.914652 3.534578 3.554295 2.152316 3.422457 16 H 2.489544 2.767517 3.697386 2.183322 2.820145 17 C 2.310376 3.064554 3.172731 2.443479 1.389220 18 H 2.489471 2.767679 3.697505 2.820246 2.183363 19 H 2.915566 3.536002 3.555684 3.422378 2.152267 6 7 8 9 10 6 C 0.000000 7 H 1.089580 0.000000 8 C 1.359441 2.139126 0.000000 9 H 2.140210 2.494501 1.089459 0.000000 10 C 2.433465 3.433995 1.442377 2.177822 0.000000 11 H 3.397552 4.307803 2.177821 2.465364 1.089460 12 C 2.824293 3.913778 2.433477 3.397563 1.359445 13 H 3.913780 5.003191 3.434002 4.307806 2.139124 14 C 3.746433 4.611282 4.218378 5.306206 3.710568 15 H 4.605185 5.542533 4.849193 5.911577 4.056961 16 H 4.247042 4.959982 4.940156 6.023026 4.607651 17 C 2.480301 2.701509 3.710508 4.612304 4.218246 18 H 3.438178 3.686306 4.607719 5.554389 4.940282 19 H 2.718864 2.499333 4.056816 4.783899 4.848917 11 12 13 14 15 11 H 0.000000 12 C 2.140206 0.000000 13 H 2.494485 1.089582 0.000000 14 C 4.612341 2.480311 2.701464 0.000000 15 H 4.784000 2.718890 2.499186 1.084355 0.000000 16 H 5.554337 3.438169 3.686390 1.086948 1.796189 17 C 5.306053 3.746304 4.611143 2.791268 3.850784 18 H 6.023180 4.247179 4.960163 2.706531 3.740629 19 H 5.911249 4.604925 5.542233 3.850782 4.891221 16 17 18 19 16 H 0.000000 17 C 2.706655 0.000000 18 H 2.201227 1.086928 0.000000 19 H 3.740807 1.084349 1.796183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359749 0.7046923 0.6575215 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2777755728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000057 0.000000 0.000049 Rot= 1.000000 0.000001 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263549228782E-02 A.U. after 17 cycles NFock= 16 Conv=0.48D-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=1.44D-02 Max=1.60D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.72D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.45D-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 16 -0.011920771 0.000000266 -0.012772325 2 8 -0.001573854 0.000008248 0.001173719 3 8 0.000747571 0.000011253 -0.002870026 4 6 -0.002106749 0.001972346 0.001451487 5 6 -0.002104385 -0.001981380 0.001453539 6 6 0.001062086 -0.000385494 -0.001113735 7 1 0.000046538 -0.000042730 -0.000038294 8 6 -0.000482024 -0.001129895 -0.000037859 9 1 0.000036149 0.000017670 -0.000004115 10 6 -0.000486703 0.001128458 -0.000039116 11 1 0.000035738 -0.000017530 -0.000004456 12 6 0.001052764 0.000385631 -0.001124621 13 1 0.000045376 0.000042636 -0.000039922 14 6 0.007995899 0.004955223 0.006716573 15 1 0.000535276 0.000452364 0.000726690 16 1 -0.000711807 -0.000392628 -0.000448035 17 6 0.008004631 -0.004963229 0.006694349 18 1 -0.000712960 0.000392113 -0.000448965 19 1 0.000537226 -0.000453323 0.000725113 ------------------------------------------------------------------- Cartesian Forces: Max 0.012772325 RMS 0.003292077 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 = 0.000005560 at pt 69 Maximum DWI gradient std dev = 0.025497730 at pt 21 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.48857 # 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 16 0 1.743244 -0.000083 0.324593 2 8 0 3.076198 0.000381 -0.195577 3 8 0 1.381184 -0.002019 1.708599 4 6 0 -0.707880 -0.719735 -0.659418 5 6 0 -0.708363 0.721154 -0.658262 6 6 0 -1.841484 1.411290 -0.083081 7 1 0 -1.825740 2.500567 -0.080688 8 6 0 -2.898421 0.718418 0.426221 9 1 0 -3.761780 1.231619 0.848163 10 6 0 -2.897708 -0.720202 0.425512 11 1 0 -3.760472 -1.234675 0.847124 12 6 0 -1.840216 -1.411538 -0.084733 13 1 0 -1.823442 -2.500804 -0.083467 14 6 0 0.481026 -1.385516 -0.975583 15 1 0 0.595811 -2.435441 -0.729267 16 1 0 1.102960 -1.105083 -1.822129 17 6 0 0.480201 1.388230 -0.972859 18 1 0 1.102759 1.109713 -1.819549 19 1 0 0.594312 2.437726 -0.724443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.430855 0.000000 3 O 1.430581 2.549307 0.000000 4 C 2.737551 3.879815 3.238334 0.000000 5 C 2.737985 3.880269 3.239014 1.440889 0.000000 6 C 3.874073 5.117315 3.948816 2.481630 1.446059 7 H 4.376659 5.503919 4.443967 3.457583 2.179090 8 C 4.698044 6.049651 4.525321 2.836435 2.443863 9 H 5.665378 7.025901 5.358385 3.925161 3.442855 10 C 4.697572 6.049177 4.524490 2.443852 2.836425 11 H 5.664640 7.025144 5.357070 3.442840 3.925153 12 C 3.873104 5.116340 3.947176 1.446042 2.481613 13 H 4.375085 5.502270 4.441290 2.179083 3.457572 14 C 2.281025 3.043688 3.151060 1.398829 2.439958 15 H 2.891054 3.517154 3.532923 2.155953 3.416138 16 H 2.497880 2.785927 3.709474 2.186214 2.823228 17 C 2.281681 3.044584 3.151948 2.439939 1.398802 18 H 2.497842 2.786102 3.709622 2.823331 2.186258 19 H 2.891960 3.518538 3.534292 3.416064 2.155913 6 7 8 9 10 6 C 0.000000 7 H 1.089394 0.000000 8 C 1.362562 2.140948 0.000000 9 H 2.141737 2.494243 1.089404 0.000000 10 C 2.432598 3.432012 1.438620 2.175974 0.000000 11 H 3.398371 4.307674 2.175974 2.466294 1.089404 12 C 2.822829 3.912134 2.432609 3.398380 1.362565 13 H 3.912135 5.001372 3.432018 4.307676 2.140946 14 C 3.743358 4.606912 4.220456 5.308187 3.717734 15 H 4.599489 5.536130 4.846817 5.909671 4.059585 16 H 4.245723 4.960908 4.938753 6.021323 4.604928 17 C 2.486455 2.711204 3.717682 4.618989 4.220331 18 H 3.431448 3.678888 4.605001 5.549350 4.938888 19 H 2.719930 2.504999 4.059462 4.785742 4.846556 11 12 13 14 15 11 H 0.000000 12 C 2.141733 0.000000 13 H 2.494227 1.089396 0.000000 14 C 4.619017 2.486455 2.711146 0.000000 15 H 4.785818 2.719932 2.504819 1.084523 0.000000 16 H 5.549295 3.431435 3.678969 1.087237 1.794825 17 C 5.308039 3.743235 4.606775 2.773747 3.833166 18 H 6.021487 4.245868 4.961095 2.706473 3.743504 19 H 5.909356 4.599238 5.535835 3.833156 4.873169 16 17 18 19 16 H 0.000000 17 C 2.706603 0.000000 18 H 2.214797 1.087214 0.000000 19 H 3.743679 1.084515 1.794824 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510984 0.7063275 0.6588872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5422171159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.608443887813E-03 A.U. after 15 cycles NFock= 14 Conv=0.56D-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=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-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 16 -0.019857927 0.000005147 -0.021302792 2 8 -0.002724673 0.000009373 0.001874401 3 8 0.001177820 0.000015499 -0.004806839 4 6 -0.003434774 0.003024575 0.002545358 5 6 -0.003428348 -0.003032967 0.002540973 6 6 0.001735177 -0.000670558 -0.001958391 7 1 0.000078558 -0.000073222 -0.000056368 8 6 -0.000840168 -0.001955960 -0.000065088 9 1 0.000066725 0.000036224 0.000006894 10 6 -0.000846381 0.001954560 -0.000065953 11 1 0.000066211 -0.000036016 0.000006398 12 6 0.001724311 0.000672357 -0.001969476 13 1 0.000077063 0.000073182 -0.000058399 14 6 0.013395450 0.008516249 0.011362067 15 1 0.000858162 0.000733727 0.001165748 16 1 -0.001153061 -0.000664928 -0.000857439 17 6 0.013399583 -0.008535555 0.011333042 18 1 -0.001154211 0.000665127 -0.000859160 19 1 0.000860482 -0.000736816 0.001165024 ------------------------------------------------------------------- Cartesian Forces: Max 0.021302792 RMS 0.005516046 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 = 0.000003319 at pt 70 Maximum DWI gradient std dev = 0.010988259 at pt 15 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.73287 # 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 16 0 1.735587 -0.000080 0.316369 2 8 0 3.074058 0.000388 -0.194170 3 8 0 1.382055 -0.002008 1.704872 4 6 0 -0.711416 -0.716633 -0.656718 5 6 0 -0.711893 0.718043 -0.655568 6 6 0 -1.839732 1.410594 -0.085131 7 1 0 -1.824827 2.499692 -0.081323 8 6 0 -2.899285 0.716376 0.426140 9 1 0 -3.760940 1.232118 0.848318 10 6 0 -2.898578 -0.718162 0.425430 11 1 0 -3.759637 -1.235171 0.847272 12 6 0 -1.838474 -1.410840 -0.086792 13 1 0 -1.822546 -2.499929 -0.084124 14 6 0 0.494786 -1.376724 -0.963704 15 1 0 0.606127 -2.426716 -0.715158 16 1 0 1.090157 -1.112808 -1.834839 17 6 0 0.493965 1.379418 -0.961007 18 1 0 1.089944 1.117447 -1.832282 19 1 0 0.604655 2.428964 -0.710338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.432534 0.000000 3 O 1.432805 2.543470 0.000000 4 C 2.729133 3.880448 3.235802 0.000000 5 C 2.729563 3.880894 3.236474 1.434676 0.000000 6 C 3.864467 5.113306 3.947083 2.474854 1.441197 7 H 4.368474 5.500757 4.442193 3.451885 2.177764 8 C 4.691204 6.047995 4.525605 2.830701 2.440242 9 H 5.658010 7.022900 5.357904 3.919484 3.438406 10 C 4.690737 6.047528 4.524783 2.440230 2.830695 11 H 5.657278 7.022150 5.356600 3.438389 3.919479 12 C 3.863508 5.112344 3.945462 1.441180 2.474840 13 H 4.366915 5.499129 4.439548 2.177756 3.451875 14 C 2.252403 3.023451 3.130237 1.408860 2.437020 15 H 2.868499 3.500420 3.512523 2.159565 3.410313 16 H 2.506479 2.804792 3.721375 2.188742 2.826672 17 C 2.253071 3.024341 3.131126 2.436999 1.408831 18 H 2.506476 2.804984 3.721554 2.826782 2.188789 19 H 2.869388 3.501765 3.513860 3.410234 2.159525 6 7 8 9 10 6 C 0.000000 7 H 1.089207 0.000000 8 C 1.366012 2.142940 0.000000 9 H 2.143413 2.493894 1.089345 0.000000 10 C 2.431754 3.429916 1.434538 2.173958 0.000000 11 H 3.399335 4.307549 2.173958 2.467289 1.089345 12 C 2.821435 3.910560 2.431762 3.399342 1.366014 13 H 3.910561 4.999623 3.429921 4.307551 2.142938 14 C 3.740455 4.602804 4.222849 5.310431 3.725361 15 H 4.593921 5.529989 4.844534 5.907859 4.062395 16 H 4.244206 4.962066 4.936961 6.019231 4.601583 17 C 2.492845 2.721334 3.725312 4.625967 4.222724 18 H 3.423664 3.670470 4.601660 5.543450 4.937107 19 H 2.720844 2.510587 4.062282 4.787512 4.844276 11 12 13 14 15 11 H 0.000000 12 C 2.143409 0.000000 13 H 2.493880 1.089209 0.000000 14 C 4.625991 2.492838 2.721265 0.000000 15 H 4.787574 2.720831 2.510382 1.084738 0.000000 16 H 5.543392 3.423649 3.670551 1.087655 1.792854 17 C 5.310281 3.740330 4.602661 2.756143 3.815715 18 H 6.019407 4.244361 4.962264 2.707310 3.747417 19 H 5.907544 4.593668 5.529687 3.815695 4.855683 16 17 18 19 16 H 0.000000 17 C 2.707437 0.000000 18 H 2.230256 1.087630 0.000000 19 H 3.747581 1.084728 1.792858 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662219 0.7079335 0.6602234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8040652861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.246727052064E-02 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.59D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.96D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.027744504 0.000010404 -0.029889719 2 8 -0.004047665 0.000010740 0.002478402 3 8 0.001500379 0.000020072 -0.006939361 4 6 -0.004654911 0.003717241 0.003780968 5 6 -0.004648788 -0.003728914 0.003773286 6 6 0.002416092 -0.000906747 -0.002880297 7 1 0.000105448 -0.000098903 -0.000067289 8 6 -0.001246616 -0.002832197 -0.000106917 9 1 0.000101280 0.000058473 0.000024799 10 6 -0.001254244 0.002830750 -0.000107085 11 1 0.000100649 -0.000058192 0.000024083 12 6 0.002403809 0.000910215 -0.002891385 13 1 0.000103664 0.000098895 -0.000069636 14 6 0.018855689 0.012179329 0.016077712 15 1 0.001173624 0.001009607 0.001578897 16 1 -0.001600227 -0.000976891 -0.001201920 17 6 0.018861510 -0.012207637 0.016040947 18 1 -0.001601924 0.000977724 -0.001204130 19 1 0.001176736 -0.001013969 0.001578646 ------------------------------------------------------------------- Cartesian Forces: Max 0.029889719 RMS 0.007756146 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 = 0.000002987 at pt 13 Maximum DWI gradient std dev = 0.007490433 at pt 12 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.97720 # 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 16 0 1.727970 -0.000077 0.308143 2 8 0 3.071768 0.000393 -0.192854 3 8 0 1.382830 -0.001997 1.700985 4 6 0 -0.714796 -0.714003 -0.653856 5 6 0 -0.715268 0.715404 -0.652712 6 6 0 -1.837970 1.409951 -0.087277 7 1 0 -1.823976 2.498879 -0.081861 8 6 0 -2.900212 0.714278 0.426047 9 1 0 -3.760038 1.232660 0.848579 10 6 0 -2.899511 -0.716065 0.425337 11 1 0 -3.758741 -1.235711 0.847527 12 6 0 -1.836720 -1.410195 -0.088945 13 1 0 -1.821710 -2.499116 -0.084681 14 6 0 0.508582 -1.367792 -0.951789 15 1 0 0.616300 -2.418056 -0.701479 16 1 0 1.077126 -1.121119 -1.846371 17 6 0 0.507765 1.370465 -0.949119 18 1 0 1.076900 1.125768 -1.843834 19 1 0 0.614856 2.420266 -0.696659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.434152 0.000000 3 O 1.434969 2.537547 0.000000 4 C 2.720706 3.880845 3.232997 0.000000 5 C 2.721134 3.881283 3.233663 1.429407 0.000000 6 C 3.854928 5.109161 3.945255 2.468545 1.436166 7 H 4.360414 5.497550 4.440330 3.446747 2.176209 8 C 4.684472 6.046257 4.525812 2.825283 2.436740 9 H 5.650659 7.019732 5.357244 3.914116 3.433956 10 C 4.684010 6.045795 4.524999 2.436727 2.825280 11 H 5.649931 7.018988 5.355949 3.433938 3.914114 12 C 3.853976 5.108210 3.943651 1.436148 2.468534 13 H 4.358869 5.495942 4.437712 2.176201 3.446740 14 C 2.223732 3.002972 3.109167 1.418752 2.434536 15 H 2.846361 3.483808 3.492384 2.162842 3.405000 16 H 2.514411 2.823209 3.732241 2.190620 2.830250 17 C 2.224409 3.003855 3.110055 2.434511 1.418722 18 H 2.514444 2.823421 3.732451 2.830367 2.190670 19 H 2.847229 3.485115 3.493686 3.404915 2.162803 6 7 8 9 10 6 C 0.000000 7 H 1.089031 0.000000 8 C 1.369607 2.145007 0.000000 9 H 2.145135 2.493464 1.089290 0.000000 10 C 2.430964 3.427811 1.430343 2.171905 0.000000 11 H 3.400404 4.307463 2.171906 2.468371 1.089290 12 C 2.820147 3.909101 2.430971 3.400410 1.369608 13 H 3.909103 4.997997 3.427815 4.307464 2.145005 14 C 3.737586 4.598777 4.225320 5.312701 3.733138 15 H 4.588500 5.524050 4.842385 5.906162 4.065392 16 H 4.242465 4.963292 4.934752 6.016742 4.597647 17 C 2.499360 2.731752 3.733091 4.633017 4.225194 18 H 3.415072 3.661292 4.597728 5.536829 4.934909 19 H 2.721844 2.516358 4.065288 4.789349 4.842129 11 12 13 14 15 11 H 0.000000 12 C 2.145132 0.000000 13 H 2.493450 1.089033 0.000000 14 C 4.633036 2.499347 2.731672 0.000000 15 H 4.789399 2.721817 2.516129 1.085040 0.000000 16 H 5.536770 3.415056 3.661376 1.088286 1.790303 17 C 5.312547 3.737456 4.598627 2.738259 3.798157 18 H 6.016928 4.242632 4.963501 2.708611 3.751775 19 H 5.905846 4.588243 5.523739 3.798128 4.838325 16 17 18 19 16 H 0.000000 17 C 2.708731 0.000000 18 H 2.246889 1.088258 0.000000 19 H 3.751925 1.085028 1.790313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815016 0.7095530 0.6615466 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0701164714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.651779108011E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=5.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.43D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.42D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.49D-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 16 -0.034583865 0.000016052 -0.037533356 2 8 -0.005425266 0.000012186 0.002901360 3 8 0.001649364 0.000024583 -0.009115932 4 6 -0.005337102 0.003801823 0.004963244 5 6 -0.005331825 -0.003816453 0.004953728 6 6 0.002932076 -0.001031626 -0.003697041 7 1 0.000120327 -0.000112741 -0.000072741 8 6 -0.001609624 -0.003530726 -0.000193568 9 1 0.000132950 0.000081324 0.000043398 10 6 -0.001618465 0.003529280 -0.000193186 11 1 0.000132203 -0.000080974 0.000042462 12 6 0.002918569 0.001036370 -0.003707909 13 1 0.000118283 0.000112735 -0.000075355 14 6 0.023427203 0.015487779 0.020281031 15 1 0.001468518 0.001256679 0.001947107 16 1 -0.001949808 -0.001255381 -0.001363140 17 6 0.023436239 -0.015525355 0.020238364 18 1 -0.001952176 0.001256640 -0.001365682 19 1 0.001472398 -0.001262192 0.001947216 ------------------------------------------------------------------- Cartesian Forces: Max 0.037533356 RMS 0.009706256 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 = 0.000005117 at pt 27 Maximum DWI gradient std dev = 0.005919964 at pt 24 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.22152 # 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 16 0 1.720350 -0.000073 0.299840 2 8 0 3.069294 0.000398 -0.191621 3 8 0 1.383503 -0.001986 1.696852 4 6 0 -0.717814 -0.711932 -0.650859 5 6 0 -0.718283 0.713324 -0.649720 6 6 0 -1.836269 1.409382 -0.089469 7 1 0 -1.823209 2.498153 -0.082338 8 6 0 -2.901166 0.712214 0.425908 9 1 0 -3.759098 1.233251 0.848906 10 6 0 -2.900469 -0.714001 0.425198 11 1 0 -3.757806 -1.236299 0.847847 12 6 0 -1.835027 -1.409623 -0.091143 13 1 0 -1.820957 -2.498390 -0.085176 14 6 0 0.522272 -1.358672 -0.939747 15 1 0 0.626629 -2.409314 -0.687820 16 1 0 1.064320 -1.129713 -1.856259 17 6 0 0.521461 1.361322 -0.937100 18 1 0 1.064078 1.134373 -1.853741 19 1 0 0.625211 2.411485 -0.682998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.435683 0.000000 3 O 1.437050 2.531448 0.000000 4 C 2.712049 3.880786 3.229752 0.000000 5 C 2.712477 3.881219 3.230414 1.425257 0.000000 6 C 3.845473 5.104921 3.943328 2.462940 1.431178 7 H 4.352471 5.494298 4.438379 3.442348 2.174488 8 C 4.677783 6.044371 4.525899 2.820398 2.433506 9 H 5.643307 7.016378 5.356413 3.909276 3.429688 10 C 4.677326 6.043915 4.525095 2.433493 2.820398 11 H 5.642585 7.015641 5.355128 3.429670 3.909276 12 C 3.844529 5.103981 3.941738 1.431160 2.462931 13 H 4.350940 5.492707 4.435789 2.174478 3.442341 14 C 2.194939 2.982296 3.087713 1.428125 2.432337 15 H 2.824206 3.466921 3.471995 2.165640 3.400163 16 H 2.520957 2.840439 3.741423 2.191696 2.833760 17 C 2.195621 2.983170 3.088597 2.432307 1.428095 18 H 2.521026 2.840675 3.741665 2.833885 2.191748 19 H 2.825051 3.468188 3.473260 3.400071 2.165603 6 7 8 9 10 6 C 0.000000 7 H 1.088872 0.000000 8 C 1.373195 2.147063 0.000000 9 H 2.146822 2.492961 1.089245 0.000000 10 C 2.430260 3.425787 1.426216 2.169922 0.000000 11 H 3.401544 4.307440 2.169924 2.469551 1.089245 12 C 2.819007 3.907804 2.430265 3.401548 1.373196 13 H 3.907805 4.996544 3.425790 4.307441 2.147061 14 C 3.734677 4.594729 4.227707 5.314835 3.740833 15 H 4.583266 5.518292 4.840420 5.904609 4.068577 16 H 4.240515 4.964477 4.932145 6.013890 4.593192 17 C 2.505929 2.742350 3.740790 4.639979 4.227580 18 H 3.405920 3.651601 4.593275 5.529656 4.932310 19 H 2.723118 2.522512 4.068480 4.791361 4.840164 11 12 13 14 15 11 H 0.000000 12 C 2.146818 0.000000 13 H 2.492948 1.088874 0.000000 14 C 4.639993 2.505909 2.742256 0.000000 15 H 4.791400 2.723078 2.522260 1.085452 0.000000 16 H 5.529597 3.405905 3.651689 1.089143 1.787232 17 C 5.314678 3.734544 4.594570 2.719996 3.780330 18 H 6.014086 4.240693 4.964697 2.710021 3.756122 19 H 5.904292 4.583005 5.517971 3.780291 4.820802 16 17 18 19 16 H 0.000000 17 C 2.710130 0.000000 18 H 2.264088 1.089114 0.000000 19 H 3.756254 1.085437 1.787248 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970565 0.7112167 0.6628684 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3452864129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113570050898E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.50D-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 16 -0.039885356 0.000021831 -0.043717850 2 8 -0.006748222 0.000013619 0.003119097 3 8 0.001612369 0.000028779 -0.011205055 4 6 -0.005334864 0.003354259 0.005976410 5 6 -0.005330571 -0.003371103 0.005966432 6 6 0.003201555 -0.001027098 -0.004300003 7 1 0.000121309 -0.000113023 -0.000075997 8 6 -0.001870808 -0.003932725 -0.000339681 9 1 0.000156980 0.000101925 0.000057504 10 6 -0.001880575 0.003931422 -0.000339062 11 1 0.000156120 -0.000101508 0.000056365 12 6 0.003187087 0.001032585 -0.004310510 13 1 0.000119049 0.000112992 -0.000078817 14 6 0.026654970 0.018170204 0.023674727 15 1 0.001730740 0.001461884 0.002262554 16 1 -0.002145085 -0.001456681 -0.001317475 17 6 0.026668130 -0.018217014 0.023628573 18 1 -0.002148101 0.001458082 -0.001320121 19 1 0.001735274 -0.001468429 0.002262909 ------------------------------------------------------------------- Cartesian Forces: Max 0.043717850 RMS 0.011218897 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 = 0.000005483 at pt 28 Maximum DWI gradient std dev = 0.004699596 at pt 24 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.46584 # 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 16 0 1.712708 -0.000069 0.291421 2 8 0 3.066617 0.000404 -0.190475 3 8 0 1.384059 -0.001975 1.692417 4 6 0 -0.720354 -0.710404 -0.647732 5 6 0 -0.720821 0.711788 -0.646598 6 6 0 -1.834673 1.408904 -0.091667 7 1 0 -1.822548 2.497533 -0.082786 8 6 0 -2.902119 0.710246 0.425699 9 1 0 -3.758144 1.233886 0.849259 10 6 0 -2.901427 -0.712034 0.424989 11 1 0 -3.756857 -1.236932 0.848193 12 6 0 -1.833438 -1.409142 -0.093346 13 1 0 -1.820310 -2.497771 -0.085641 14 6 0 0.535760 -1.349369 -0.927532 15 1 0 0.637277 -2.400422 -0.673926 16 1 0 1.052111 -1.138366 -1.864226 17 6 0 0.534957 1.351994 -0.924908 18 1 0 1.051851 1.143035 -1.861724 19 1 0 0.635887 2.402553 -0.669102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.437113 0.000000 3 O 1.439028 2.525131 0.000000 4 C 2.703030 3.880139 3.225945 0.000000 5 C 2.703458 3.880567 3.226604 1.422192 0.000000 6 C 3.836127 5.100615 3.941291 2.458125 1.426389 7 H 4.344661 5.491009 4.436352 3.438729 2.172688 8 C 4.671103 6.042297 4.525833 2.816132 2.430614 9 H 5.635960 7.012837 5.355420 3.905050 3.425712 10 C 4.670651 6.041847 4.525036 2.430600 2.816134 11 H 5.635243 7.012105 5.354144 3.425694 3.905051 12 C 3.835190 5.099685 3.939716 1.426371 2.458119 13 H 4.343144 5.489437 4.433787 2.172678 3.438723 14 C 2.166025 2.961482 3.065814 1.436798 2.430286 15 H 2.801811 3.449548 3.451060 2.167950 3.395737 16 H 2.525653 2.855954 3.748504 2.191948 2.837071 17 C 2.166709 2.962345 3.066691 2.430250 1.436767 18 H 2.525758 2.856214 3.748777 2.837203 2.192002 19 H 2.802631 3.450775 3.452287 3.395636 2.167914 6 7 8 9 10 6 C 0.000000 7 H 1.088733 0.000000 8 C 1.376674 2.149052 0.000000 9 H 2.148421 2.492397 1.089211 0.000000 10 C 2.429666 3.423907 1.422280 2.168080 0.000000 11 H 3.402731 4.307494 2.168082 2.470818 1.089210 12 C 2.818047 3.906705 2.429670 3.402733 1.376675 13 H 3.906706 4.995305 3.423909 4.307494 2.149050 14 C 3.731715 4.590629 4.229925 5.316748 3.748302 15 H 4.578267 5.512726 4.838673 5.903220 4.071940 16 H 4.238404 4.965577 4.929204 6.010751 4.588325 17 C 2.512504 2.753045 3.748263 4.646755 4.229796 18 H 3.396441 3.641628 4.588408 5.522113 4.929376 19 H 2.724782 2.529168 4.071852 4.793611 4.838417 11 12 13 14 15 11 H 0.000000 12 C 2.148417 0.000000 13 H 2.492384 1.088735 0.000000 14 C 4.646763 2.512477 2.752939 0.000000 15 H 4.793639 2.724728 2.528890 1.085971 0.000000 16 H 5.522056 3.396428 3.641722 1.090200 1.783728 17 C 5.316587 3.731576 4.590462 2.701365 3.762192 18 H 6.010954 4.238592 4.965808 2.711300 3.760163 19 H 5.902900 4.577999 5.512395 3.762144 4.802978 16 17 18 19 16 H 0.000000 17 C 2.711394 0.000000 18 H 2.281403 1.090169 0.000000 19 H 3.760275 1.085955 1.783748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129552 0.7129422 0.6641947 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6323816528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167662370577E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-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=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.043585703 0.000027652 -0.048337071 2 8 -0.007939356 0.000014980 0.003140673 3 8 0.001407379 0.000032502 -0.013115924 4 6 -0.004756817 0.002614926 0.006799123 5 6 -0.004753314 -0.002633335 0.006789659 6 6 0.003242397 -0.000910037 -0.004669188 7 1 0.000110471 -0.000101929 -0.000080032 8 6 -0.002017368 -0.004040253 -0.000542358 9 1 0.000171865 0.000118254 0.000064136 10 6 -0.002027740 0.004039298 -0.000541823 11 1 0.000170879 -0.000117780 0.000062837 12 6 0.003227211 0.000915708 -0.004679316 13 1 0.000108041 0.000101876 -0.000082987 14 6 0.028542745 0.020123682 0.026204518 15 1 0.001950438 0.001618420 0.002523940 16 1 -0.002181793 -0.001572965 -0.001107730 17 6 0.028560485 -0.020179361 0.026157316 18 1 -0.002185306 0.001574216 -0.001110249 19 1 0.001955486 -0.001625856 0.002524474 ------------------------------------------------------------------- Cartesian Forces: Max 0.048337071 RMS 0.012281987 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004988 at pt 29 Maximum DWI gradient std dev = 0.003792404 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.71016 # 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 16 0 1.705045 -0.000064 0.282874 2 8 0 3.063730 0.000409 -0.189424 3 8 0 1.384486 -0.001963 1.687647 4 6 0 -0.722364 -0.709351 -0.644470 5 6 0 -0.722830 0.710726 -0.643341 6 6 0 -1.833203 1.408529 -0.093845 7 1 0 -1.822007 2.497033 -0.083236 8 6 0 -2.903054 0.708413 0.425400 9 1 0 -3.757194 1.234555 0.849603 10 6 0 -2.902367 -0.710201 0.424690 11 1 0 -3.755913 -1.237598 0.848530 12 6 0 -1.831975 -1.408764 -0.095529 13 1 0 -1.819782 -2.497271 -0.086107 14 6 0 0.548984 -1.339925 -0.915128 15 1 0 0.648311 -2.391370 -0.659641 16 1 0 1.040789 -1.146930 -1.870149 17 6 0 0.548189 1.342522 -0.912525 18 1 0 1.040510 1.151606 -1.867662 19 1 0 0.646950 2.393459 -0.654813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.438433 0.000000 3 O 1.440885 2.518583 0.000000 4 C 2.693579 3.878831 3.221488 0.000000 5 C 2.694007 3.879256 3.222144 1.420078 0.000000 6 C 3.826911 5.096262 3.939127 2.454092 1.421900 7 H 4.337006 5.487698 4.434254 3.435855 2.170898 8 C 4.664422 6.040016 4.525583 2.812488 2.428083 9 H 5.628633 7.009115 5.354266 3.901438 3.422081 10 C 4.663974 6.039571 4.524795 2.428069 2.812491 11 H 5.627923 7.008390 5.353000 3.422063 3.901440 12 C 3.825981 5.095342 3.937566 1.421883 2.454086 13 H 4.335504 5.486143 4.431715 2.170888 3.435849 14 C 2.137034 2.940594 3.043459 1.444716 2.428281 15 H 2.779095 3.431612 3.429429 2.169832 3.391651 16 H 2.528250 2.869410 3.753264 2.191454 2.840123 17 C 2.137716 2.941443 3.044327 2.428239 1.444686 18 H 2.528390 2.869696 3.753567 2.840262 2.191508 19 H 2.779887 3.432797 3.430616 3.391542 2.169797 6 7 8 9 10 6 C 0.000000 7 H 1.088614 0.000000 8 C 1.379985 2.150938 0.000000 9 H 2.149907 2.491784 1.089187 0.000000 10 C 2.429199 3.422209 1.418614 2.166415 0.000000 11 H 3.403949 4.307627 2.166418 2.472154 1.089187 12 C 2.817294 3.905829 2.429201 3.403950 1.379985 13 H 3.905830 4.994305 3.422211 4.307626 2.150936 14 C 3.728715 4.586490 4.231934 5.318401 3.755461 15 H 4.573540 5.507377 4.837165 5.902002 4.075466 16 H 4.236207 4.966601 4.926027 6.007425 4.583176 17 C 2.519052 2.763774 3.755425 4.653287 4.231803 18 H 3.386837 3.631577 4.583258 5.514379 4.926204 19 H 2.726890 2.536371 4.075386 4.796124 4.836908 11 12 13 14 15 11 H 0.000000 12 C 2.149903 0.000000 13 H 2.491771 1.088616 0.000000 14 C 4.653288 2.519017 2.763653 0.000000 15 H 4.796140 2.726822 2.536068 1.086590 0.000000 16 H 5.514325 3.386828 3.631679 1.091415 1.779888 17 C 5.318236 3.728571 4.586313 2.682449 3.743785 18 H 6.007634 4.236405 4.966841 2.712314 3.763750 19 H 5.901679 4.573266 5.507035 3.743730 4.784832 16 17 18 19 16 H 0.000000 17 C 2.712392 0.000000 18 H 2.298537 1.091382 0.000000 19 H 3.763841 1.086571 1.779913 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292292 0.7147388 0.6655273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9327387885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225427800871E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-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=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.045812458 0.000033320 -0.051470098 2 8 -0.008949981 0.000016287 0.002983684 3 8 0.001060770 0.000035720 -0.014789465 4 6 -0.003803510 0.001809192 0.007456904 5 6 -0.003800403 -0.001828698 0.007448540 6 6 0.003117411 -0.000712866 -0.004832638 7 1 0.000091569 -0.000083038 -0.000086874 8 6 -0.002060825 -0.003914326 -0.000790651 9 1 0.000177732 0.000129317 0.000062198 10 6 -0.002071597 0.003913882 -0.000790440 11 1 0.000176639 -0.000128777 0.000060773 12 6 0.003101663 0.000718301 -0.004842410 13 1 0.000089009 0.000082944 -0.000089898 14 6 0.029294606 0.021336906 0.027927866 15 1 0.002120400 0.001723959 0.002732681 16 1 -0.002085036 -0.001616834 -0.000796624 17 6 0.029317034 -0.021400854 0.027881899 18 1 -0.002088838 0.001617725 -0.000798773 19 1 0.002125815 -0.001732160 0.002733325 ------------------------------------------------------------------- Cartesian Forces: Max 0.051470098 RMS 0.012940213 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 = 0.000004355 at pt 67 Maximum DWI gradient std dev = 0.003171159 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.95448 # 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 16 0 1.697372 -0.000058 0.274198 2 8 0 3.060636 0.000415 -0.188486 3 8 0 1.384764 -0.001951 1.682522 4 6 0 -0.723832 -0.708688 -0.641057 5 6 0 -0.724297 0.710054 -0.639931 6 6 0 -1.831863 1.408264 -0.095985 7 1 0 -1.821592 2.496659 -0.083718 8 6 0 -2.903958 0.706735 0.424992 9 1 0 -3.756265 1.235246 0.849903 10 6 0 -2.903276 -0.708523 0.424283 11 1 0 -3.754990 -1.238286 0.848823 12 6 0 -1.830642 -1.408497 -0.097673 13 1 0 -1.819381 -2.496898 -0.086605 14 6 0 0.561900 -1.330403 -0.902532 15 1 0 0.659740 -2.382183 -0.644859 16 1 0 1.030564 -1.155323 -1.874025 17 6 0 0.561117 1.332971 -0.899949 18 1 0 1.030266 1.160004 -1.871548 19 1 0 0.658408 2.384227 -0.640027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.439641 0.000000 3 O 1.442603 2.511817 0.000000 4 C 2.683668 3.876834 3.216314 0.000000 5 C 2.684096 3.877255 3.216967 1.418743 0.000000 6 C 3.817840 5.091869 3.936811 2.450779 1.417771 7 H 4.329527 5.484374 4.432085 3.433650 2.169190 8 C 4.657739 6.037518 4.525125 2.809419 2.425901 9 H 5.621349 7.005226 5.352952 3.898396 3.418810 10 C 4.657296 6.037079 4.524345 2.425887 2.809424 11 H 5.620645 7.004508 5.351696 3.418791 3.898399 12 C 3.816919 5.090960 3.935264 1.417754 2.450776 13 H 4.328041 5.482838 4.429573 2.169179 3.433645 14 C 2.108035 2.919695 3.020662 1.451897 2.426258 15 H 2.756060 3.413114 3.407032 2.171376 3.387848 16 H 2.528662 2.880618 3.755630 2.190342 2.842914 17 C 2.108711 2.920527 3.021518 2.426208 1.451868 18 H 2.528834 2.880928 3.755959 2.843058 2.190395 19 H 2.756822 3.414257 3.408177 3.387729 2.171342 6 7 8 9 10 6 C 0.000000 7 H 1.088513 0.000000 8 C 1.383094 2.152703 0.000000 9 H 2.151270 2.491138 1.089174 0.000000 10 C 2.428867 3.420716 1.415259 2.164944 0.000000 11 H 3.405188 4.307838 2.164947 2.473533 1.089173 12 C 2.816762 3.905191 2.428867 3.405188 1.383093 13 H 3.905193 4.993558 3.420717 4.307837 2.152700 14 C 3.725710 4.582346 4.233725 5.319787 3.762262 15 H 4.569118 5.502271 4.835902 5.900950 4.079128 16 H 4.234016 4.967592 4.922724 6.004027 4.577876 17 C 2.525545 2.774474 3.762231 4.659540 4.233592 18 H 3.377283 3.621613 4.577955 5.506618 4.922905 19 H 2.729456 2.544115 4.079056 4.798894 4.835644 11 12 13 14 15 11 H 0.000000 12 C 2.151265 0.000000 13 H 2.491126 1.088515 0.000000 14 C 4.659535 2.525500 2.774337 0.000000 15 H 4.798898 2.729373 2.543786 1.087295 0.000000 16 H 5.506569 3.377280 3.621723 1.092747 1.775822 17 C 5.319618 3.725560 4.582160 2.663375 3.725207 18 H 6.004239 4.234221 4.967841 2.713022 3.766849 19 H 5.900623 4.568837 5.501917 3.725144 4.766413 16 17 18 19 16 H 0.000000 17 C 2.713082 0.000000 18 H 2.315329 1.092714 0.000000 19 H 3.766918 1.087274 1.775851 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458859 0.7166114 0.6668660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2467692238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285137512917E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-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 16 -0.046734758 0.000038729 -0.053242644 2 8 -0.009750689 0.000017555 0.002665344 3 8 0.000598275 0.000038415 -0.016185719 4 6 -0.002661935 0.001079572 0.007984410 5 6 -0.002658754 -0.001099934 0.007977455 6 6 0.002892747 -0.000469980 -0.004831943 7 1 0.000068428 -0.000059793 -0.000097665 8 6 -0.002020133 -0.003627253 -0.001072217 9 1 0.000175731 0.000134769 0.000051475 10 6 -0.002031155 0.003627461 -0.001072481 11 1 0.000174538 -0.000134159 0.000049965 12 6 0.002876513 0.000474861 -0.004841413 13 1 0.000065768 0.000059655 -0.000100698 14 6 0.029142072 0.021838230 0.028929306 15 1 0.002236236 0.001778841 0.002891279 16 1 -0.001889994 -0.001608059 -0.000440752 17 6 0.029169065 -0.021909656 0.028886625 18 1 -0.001893838 0.001608425 -0.000442333 19 1 0.002241884 -0.001787680 0.002892005 ------------------------------------------------------------------- Cartesian Forces: Max 0.053242644 RMS 0.013246914 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 = 0.000003762 at pt 67 Maximum DWI gradient std dev = 0.002670743 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.19880 # 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 16 0 1.689705 -0.000051 0.265405 2 8 0 3.057340 0.000421 -0.187684 3 8 0 1.384873 -0.001938 1.677030 4 6 0 -0.724766 -0.708328 -0.637465 5 6 0 -0.725230 0.709685 -0.636342 6 6 0 -1.830646 1.408112 -0.098078 7 1 0 -1.821304 2.496412 -0.084264 8 6 0 -2.904822 0.705222 0.424460 9 1 0 -3.755371 1.235946 0.850123 10 6 0 -2.904145 -0.707010 0.423750 11 1 0 -3.754102 -1.238982 0.849034 12 6 0 -1.829432 -1.408344 -0.099770 13 1 0 -1.819106 -2.496652 -0.087167 14 6 0 0.574483 -1.320881 -0.889747 15 1 0 0.671535 -2.372907 -0.629497 16 1 0 1.021575 -1.163530 -1.875921 17 6 0 0.573712 1.323416 -0.887181 18 1 0 1.021258 1.168212 -1.873453 19 1 0 0.670232 2.374903 -0.624661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440734 0.000000 3 O 1.444165 2.504857 0.000000 4 C 2.673294 3.874139 3.210366 0.000000 5 C 2.673721 3.874556 3.211017 1.418014 0.000000 6 C 3.808926 5.087438 3.934312 2.448107 1.414027 7 H 4.322242 5.481043 4.429839 3.432024 2.167616 8 C 4.651063 6.034802 4.524432 2.806858 2.424034 9 H 5.614128 7.001185 5.351471 3.895855 3.415887 10 C 4.650626 6.034369 4.523661 2.424019 2.806865 11 H 5.613432 7.000475 5.350226 3.415867 3.895859 12 C 3.808014 5.086540 3.932779 1.414010 2.448105 13 H 4.320773 5.479526 4.427355 2.167605 3.432020 14 C 2.079108 2.898846 2.997447 1.458395 2.424184 15 H 2.732758 3.394105 3.383846 2.172681 3.384283 16 H 2.526927 2.889510 3.755628 2.188764 2.845491 17 C 2.079774 2.899658 2.998287 2.424126 1.458367 18 H 2.527127 2.889841 3.755981 2.845640 2.188815 19 H 2.733487 3.395202 3.384947 3.384154 2.172648 6 7 8 9 10 6 C 0.000000 7 H 1.088428 0.000000 8 C 1.385985 2.154338 0.000000 9 H 2.152509 2.490476 1.089170 0.000000 10 C 2.428672 3.419436 1.412233 2.163668 0.000000 11 H 3.406438 4.308124 2.163671 2.474929 1.089169 12 C 2.816456 3.904795 2.428671 3.406436 1.385983 13 H 3.904796 4.993066 3.419435 4.308123 2.154336 14 C 3.722739 4.578245 4.235304 5.320916 3.768682 15 H 4.565021 5.497435 4.834876 5.900050 4.082894 16 H 4.231930 4.968618 4.919408 6.000667 4.572545 17 C 2.531955 2.785085 3.768655 4.665494 4.235169 18 H 3.367917 3.611851 4.572621 5.498967 4.919592 19 H 2.732465 2.552360 4.082830 4.801893 4.834618 11 12 13 14 15 11 H 0.000000 12 C 2.152503 0.000000 13 H 2.490465 1.088430 0.000000 14 C 4.665481 2.531901 2.784931 0.000000 15 H 4.801885 2.732367 2.552005 1.088075 0.000000 16 H 5.498924 3.367920 3.611970 1.094162 1.771636 17 C 5.320743 3.722584 4.578048 2.644298 3.706585 18 H 6.000882 4.232141 4.968874 2.713461 3.769516 19 H 5.899719 4.564733 5.497068 3.706516 4.747812 16 17 18 19 16 H 0.000000 17 C 2.713501 0.000000 18 H 2.331743 1.094129 0.000000 19 H 3.769562 1.088052 1.771667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629167 0.7185625 0.6682089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5743209748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000083 0.000000 0.000276 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345336630292E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-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 16 -0.046505328 0.000043742 -0.053774048 2 8 -0.010323962 0.000018807 0.002201214 3 8 0.000043162 0.000040584 -0.017275512 4 6 -0.001471608 0.000490995 0.008409424 5 6 -0.001467914 -0.000512138 0.008404039 6 6 0.002621001 -0.000211037 -0.004705965 7 1 0.000044227 -0.000035036 -0.000112833 8 6 -0.001913808 -0.003241993 -0.001375932 9 1 0.000167202 0.000134779 0.000032161 10 6 -0.001925001 0.003242962 -0.001376747 11 1 0.000165916 -0.000134090 0.000030607 12 6 0.002604268 0.000215148 -0.004715193 13 1 0.000041491 0.000034852 -0.000115825 14 6 0.028279282 0.021669804 0.029286409 15 1 0.002296026 0.001784908 0.003002683 16 1 -0.001631827 -0.001566519 -0.000082966 17 6 0.028310556 -0.021747756 0.029248828 18 1 -0.001635466 0.001566249 -0.000083823 19 1 0.002301785 -0.001794263 0.003003479 ------------------------------------------------------------------- Cartesian Forces: Max 0.053774048 RMS 0.013247366 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 = 0.000003281 at pt 67 Maximum DWI gradient std dev = 0.002284578 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.44311 # 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 16 0 1.682066 -0.000043 0.256505 2 8 0 3.053851 0.000427 -0.187049 3 8 0 1.384786 -0.001924 1.671159 4 6 0 -0.725187 -0.708196 -0.633660 5 6 0 -0.725649 0.709544 -0.632539 6 6 0 -1.829539 1.408073 -0.100119 7 1 0 -1.821135 2.496291 -0.084909 8 6 0 -2.905637 0.703875 0.423783 9 1 0 -3.754525 1.236642 0.850221 10 6 0 -2.904965 -0.705662 0.423073 11 1 0 -3.753264 -1.239674 0.849124 12 6 0 -1.828333 -1.408302 -0.101815 13 1 0 -1.818952 -2.496532 -0.087827 14 6 0 0.586714 -1.311448 -0.876775 15 1 0 0.683647 -2.363599 -0.613474 16 1 0 1.013895 -1.171589 -1.875953 17 6 0 0.585958 1.313947 -0.874224 18 1 0 1.013561 1.176269 -1.873488 19 1 0 0.682375 2.365545 -0.608634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441712 0.000000 3 O 1.445553 2.497743 0.000000 4 C 2.662469 3.870754 3.203591 0.000000 5 C 2.662894 3.871166 3.204238 1.417741 0.000000 6 C 3.800176 5.082964 3.931590 2.445987 1.410669 7 H 4.315167 5.477705 4.427503 3.430885 2.166207 8 C 4.644406 6.031870 4.523475 2.804727 2.422436 9 H 5.606996 6.997009 5.349813 3.893737 3.413283 10 C 4.643974 6.031442 4.522712 2.422421 2.804736 11 H 5.606308 6.996307 5.348581 3.413263 3.893742 12 C 3.799275 5.082076 3.930072 1.410652 2.445987 13 H 4.313716 5.476208 4.425046 2.166195 3.430881 14 C 2.050342 2.878107 2.973842 1.464275 2.422056 15 H 2.709262 3.374659 3.359859 2.173839 3.380929 16 H 2.523163 2.896108 3.753356 2.186877 2.847938 17 C 2.050993 2.878895 2.974662 2.421990 1.464250 18 H 2.523387 2.896457 3.753727 2.848091 2.186924 19 H 2.709955 3.375710 3.360914 3.380790 2.173808 6 7 8 9 10 6 C 0.000000 7 H 1.088357 0.000000 8 C 1.388652 2.155845 0.000000 9 H 2.153626 2.489816 1.089174 0.000000 10 C 2.428610 3.418368 1.409538 2.162580 0.000000 11 H 3.407689 4.308477 2.162584 2.476316 1.089173 12 C 2.816376 3.904637 2.428607 3.407685 1.388649 13 H 3.904639 4.992825 3.418367 4.308476 2.155843 14 C 3.719848 4.574239 4.236684 5.321807 3.774706 15 H 4.561266 5.492890 4.834073 5.899280 4.086725 16 H 4.230054 4.969766 4.916186 5.997452 4.567282 17 C 2.538252 2.795542 3.774685 4.671133 4.236549 18 H 3.358837 3.602357 4.567354 5.491528 4.916371 19 H 2.735882 2.561043 4.086669 4.805076 4.833812 11 12 13 14 15 11 H 0.000000 12 C 2.153620 0.000000 13 H 2.489805 1.088360 0.000000 14 C 4.671112 2.538188 2.795370 0.000000 15 H 4.805057 2.735768 2.560659 1.088919 0.000000 16 H 5.491491 3.358848 3.602484 1.095628 1.767429 17 C 5.321631 3.719685 4.574031 2.625396 3.688072 18 H 5.997667 4.230271 4.970028 2.713737 3.771888 19 H 5.898945 4.560970 5.492510 3.687998 4.729147 16 17 18 19 16 H 0.000000 17 C 2.713757 0.000000 18 H 2.347859 1.095595 0.000000 19 H 3.771912 1.088896 1.767461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803012 0.7205941 0.6695536 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9149012241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000113 -0.000001 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404780343926E-01 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-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 16 -0.045247033 0.000048255 -0.053164678 2 8 -0.010659193 0.000020048 0.001605794 3 8 -0.000583301 0.000042216 -0.018035572 4 6 -0.000326123 0.000056930 0.008749377 5 6 -0.000321525 -0.000078895 0.008745646 6 6 0.002339180 0.000041012 -0.004486077 7 1 0.000021269 -0.000010849 -0.000132255 8 6 -0.001758313 -0.002807666 -0.001692097 9 1 0.000153343 0.000129831 0.000004576 10 6 -0.001769622 0.002809499 -0.001693479 11 1 0.000151963 -0.000129059 0.000003023 12 6 0.002321876 -0.000037850 -0.004495132 13 1 0.000018471 0.000010635 -0.000135163 14 6 0.026852650 0.020876554 0.029060909 15 1 0.002299670 0.001744768 0.003069802 16 1 -0.001341676 -0.001509515 0.000247339 17 6 0.026887818 -0.020959932 0.029029998 18 1 -0.001344890 0.001508532 0.000247303 19 1 0.002305434 -0.001754514 0.003070686 ------------------------------------------------------------------- Cartesian Forces: Max 0.053164678 RMS 0.012976505 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= -0.0000929316 Current lowest Hessian eigenvalue = 0.0004008939 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002922 at pt 67 Maximum DWI gradient std dev = 0.001994659 at pt 47 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.68743 # 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 16 0 1.674478 -0.000035 0.247516 2 8 0 3.050176 0.000434 -0.186618 3 8 0 1.384471 -0.001910 1.664898 4 6 0 -0.725115 -0.708230 -0.629597 5 6 0 -0.725574 0.709567 -0.628477 6 6 0 -1.828525 1.408143 -0.102107 7 1 0 -1.821078 2.496292 -0.085691 8 6 0 -2.906399 0.702689 0.422938 9 1 0 -3.753740 1.237321 0.850150 10 6 0 -2.905732 -0.704475 0.422227 11 1 0 -3.752486 -1.240349 0.849045 12 6 0 -1.827327 -1.408371 -0.103807 13 1 0 -1.818911 -2.496534 -0.088625 14 6 0 0.598578 -1.302205 -0.863616 15 1 0 0.696016 -2.354328 -0.596690 16 1 0 1.007546 -1.179599 -1.874251 17 6 0 0.597839 1.304665 -0.861077 18 1 0 1.007197 1.184272 -1.871785 19 1 0 0.694775 2.356220 -0.591844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442573 0.000000 3 O 1.446747 2.490519 0.000000 4 C 2.651210 3.866685 3.195927 0.000000 5 C 2.651632 3.867092 3.196570 1.417797 0.000000 6 C 3.791600 5.078436 3.928600 2.444339 1.407684 7 H 4.308316 5.474359 4.425055 3.430150 2.164978 8 C 4.637783 6.028724 4.522222 2.802949 2.421057 9 H 5.599979 6.992714 5.347964 3.891964 3.410960 10 C 4.637358 6.028302 4.521468 2.421041 2.802960 11 H 5.599299 6.992020 5.346744 3.410939 3.891971 12 C 3.790710 5.077561 3.927098 1.407667 2.444341 13 H 4.306886 5.472884 4.422629 2.164965 3.430147 14 C 2.021836 2.857539 2.949877 1.469603 2.419896 15 H 2.685660 3.354867 3.335059 2.174933 3.377778 16 H 2.517552 2.900504 3.748947 2.184827 2.850370 17 C 2.022467 2.858299 2.950674 2.419821 1.469580 18 H 2.517794 2.900866 3.749332 2.850526 2.184870 19 H 2.686314 3.355868 3.336066 3.377627 2.174902 6 7 8 9 10 6 C 0.000000 7 H 1.088299 0.000000 8 C 1.391097 2.157230 0.000000 9 H 2.154629 2.489175 1.089187 0.000000 10 C 2.428673 3.417509 1.407164 2.161667 0.000000 11 H 3.408933 4.308892 2.161671 2.477670 1.089186 12 C 2.816515 3.904711 2.428668 3.408927 1.391093 13 H 3.904712 4.992828 3.417507 4.308890 2.157227 14 C 3.717083 4.570391 4.237887 5.322485 3.780326 15 H 4.557862 5.488660 4.833465 5.898611 4.090574 16 H 4.228499 4.971140 4.913151 5.994473 4.562160 17 C 2.544403 2.805772 3.780311 4.676438 4.237749 18 H 3.350105 3.593142 4.562227 5.484366 4.913336 19 H 2.739660 2.570083 4.090526 4.808385 4.833202 11 12 13 14 15 11 H 0.000000 12 C 2.154622 0.000000 13 H 2.489165 1.088301 0.000000 14 C 4.676408 2.544326 2.805581 0.000000 15 H 4.808354 2.739530 2.569671 1.089820 0.000000 16 H 5.484336 3.350122 3.593277 1.097120 1.763293 17 C 5.322305 3.716914 4.570172 2.606871 3.669845 18 H 5.994688 4.228720 4.971406 2.714027 3.774174 19 H 5.898271 4.557557 5.488266 3.669767 4.710551 16 17 18 19 16 H 0.000000 17 C 2.714028 0.000000 18 H 2.363872 1.097087 0.000000 19 H 3.774177 1.089795 1.763327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980092 0.7227085 0.6708963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2677799665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000143 -0.000001 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462377286249E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-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 16 -0.043056364 0.000052011 -0.051498616 2 8 -0.010749511 0.000021297 0.000893305 3 8 -0.001260794 0.000043314 -0.018445569 4 6 0.000715705 -0.000236585 0.009012117 5 6 0.000721486 0.000213706 0.009010117 6 6 0.002071078 0.000269809 -0.004195836 7 1 0.000001007 0.000011344 -0.000155351 8 6 -0.001568211 -0.002360640 -0.002012095 9 1 0.000135092 0.000120573 -0.000030948 10 6 -0.001579665 0.002363385 -0.002013999 11 1 0.000133633 -0.000119697 -0.000032469 12 6 0.002053083 -0.000267676 -0.004204772 13 1 -0.000001847 -0.000011600 -0.000158144 14 6 0.024969205 0.019503176 0.028300124 15 1 0.002248214 0.001661473 0.003095109 16 1 -0.001045549 -0.001450953 0.000531459 17 6 0.025007715 -0.019590690 0.028277172 18 1 -0.001048165 0.001449240 0.000532313 19 1 0.002253886 -0.001671488 0.003096083 ------------------------------------------------------------------- Cartesian Forces: Max 0.051498616 RMS 0.012461360 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 = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786597 at pt 71 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.93175 # 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 16 0 1.666972 -0.000025 0.238454 2 8 0 3.046324 0.000442 -0.186440 3 8 0 1.383890 -0.001894 1.658232 4 6 0 -0.724567 -0.708380 -0.625218 5 6 0 -0.725023 0.709706 -0.624099 6 6 0 -1.827583 1.408319 -0.104044 7 1 0 -1.821123 2.496411 -0.086654 8 6 0 -2.907103 0.701654 0.421896 9 1 0 -3.753029 1.237971 0.849851 10 6 0 -2.906442 -0.703439 0.421184 11 1 0 -3.751784 -1.240994 0.848737 12 6 0 -1.826394 -1.408547 -0.105748 13 1 0 -1.818973 -2.496655 -0.089603 14 6 0 0.610054 -1.293272 -0.850268 15 1 0 0.708573 -2.345171 -0.579013 16 1 0 1.002508 -1.187718 -1.870947 17 6 0 0.609334 1.295690 -0.847738 18 1 0 1.002147 1.192379 -1.868475 19 1 0 0.707365 2.347006 -0.574161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443311 0.000000 3 O 1.447726 2.483246 0.000000 4 C 2.639537 3.861939 3.187296 0.000000 5 C 2.639954 3.862339 3.187934 1.418087 0.000000 6 C 3.783207 5.073843 3.925287 2.443089 1.405047 7 H 4.301709 5.471002 4.422473 3.429749 2.163931 8 C 4.631217 6.025369 4.520634 2.801448 2.419844 9 H 5.593108 6.988318 5.345903 3.890462 3.408873 10 C 4.630799 6.024955 4.519889 2.419827 2.801461 11 H 5.592438 6.987634 5.344698 3.408851 3.890470 12 C 3.782329 5.072982 3.923802 1.405029 2.443093 13 H 4.300301 5.469550 4.420078 2.163916 3.429747 14 C 1.993710 2.837212 2.925586 1.474435 2.417749 15 H 2.662046 3.334830 3.309421 2.176031 3.374835 16 H 2.510318 2.902838 3.742557 2.182749 2.852931 17 C 1.994314 2.837939 2.926354 2.417665 1.474415 18 H 2.510571 2.903208 3.742950 2.853089 2.182787 19 H 2.662658 3.335779 3.310377 3.374673 2.176000 6 7 8 9 10 6 C 0.000000 7 H 1.088250 0.000000 8 C 1.393324 2.158501 0.000000 9 H 2.155522 2.488568 1.089207 0.000000 10 C 2.428852 3.416849 1.405094 2.160912 0.000000 11 H 3.410161 4.309362 2.160917 2.478966 1.089206 12 C 2.816867 3.905008 2.428846 3.410154 1.393319 13 H 3.905010 4.993067 3.416847 4.309359 2.158498 14 C 3.714502 4.566775 4.238930 5.322978 3.785530 15 H 4.554819 5.484770 4.833020 5.898005 4.094388 16 H 4.227384 4.972867 4.910389 5.991815 4.557223 17 C 2.550359 2.815689 3.785523 4.681384 4.238792 18 H 3.341739 3.584165 4.557285 5.477506 4.910574 19 H 2.743739 2.579387 4.094349 4.811744 4.832756 11 12 13 14 15 11 H 0.000000 12 C 2.155514 0.000000 13 H 2.488559 1.088253 0.000000 14 C 4.681344 2.550270 2.815477 0.000000 15 H 4.811701 2.743594 2.578945 1.090769 0.000000 16 H 5.477483 3.341763 3.584307 1.098612 1.759315 17 C 5.322794 3.714326 4.566543 2.588963 3.652113 18 H 5.992028 4.227608 4.973135 2.714581 3.776660 19 H 5.897660 4.554506 5.484362 3.652031 4.692180 16 17 18 19 16 H 0.000000 17 C 2.714563 0.000000 18 H 2.380098 1.098580 0.000000 19 H 3.776643 1.090743 1.759348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159981 0.7249093 0.6722321 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6319910335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000170 -0.000001 0.000420 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517152559220E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-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 16 -0.040012667 0.000054815 -0.048851805 2 8 -0.010589872 0.000022540 0.000078475 3 8 -0.001968702 0.000043852 -0.018486281 4 6 0.001618520 -0.000415133 0.009197539 5 6 0.001625697 0.000391217 0.009197328 6 6 0.001830551 0.000464580 -0.003852166 7 1 -0.000015813 0.000030463 -0.000181154 8 6 -0.001356981 -0.001926975 -0.002327914 9 1 0.000112988 0.000107790 -0.000074016 10 6 -0.001368594 0.001930699 -0.002330270 11 1 0.000111441 -0.000106808 -0.000075462 12 6 0.001811723 -0.000463582 -0.003861056 13 1 -0.000018724 -0.000030740 -0.000183807 14 6 0.022708937 0.017596059 0.027042003 15 1 0.002143330 0.001538439 0.003080298 16 1 -0.000764430 -0.001401305 0.000758596 17 6 0.022750100 -0.017686203 0.027027959 18 1 -0.000766326 0.001398873 0.000760347 19 1 0.002148822 -0.001548582 0.003081386 ------------------------------------------------------------------- Cartesian Forces: Max 0.048851805 RMS 0.011724675 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 = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652631 at pt 71 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.17607 # 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 16 0 1.659588 -0.000014 0.229336 2 8 0 3.042304 0.000451 -0.186583 3 8 0 1.382990 -0.001877 1.651143 4 6 0 -0.723550 -0.708612 -0.620448 5 6 0 -0.724003 0.709926 -0.619329 6 6 0 -1.826690 1.408599 -0.105932 7 1 0 -1.821264 2.496645 -0.087850 8 6 0 -2.907747 0.700763 0.420619 9 1 0 -3.752414 1.238582 0.849242 10 6 0 -2.907091 -0.702545 0.419906 11 1 0 -3.751178 -1.241598 0.848120 12 6 0 -1.825511 -1.408826 -0.107641 13 1 0 -1.819131 -2.496890 -0.090815 14 6 0 0.621113 -1.284801 -0.836725 15 1 0 0.721236 -2.336223 -0.560272 16 1 0 0.998723 -1.196174 -1.866159 17 6 0 0.620414 1.287171 -0.834200 18 1 0 0.998353 1.200819 -1.863675 19 1 0 0.720060 2.337996 -0.555413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443915 0.000000 3 O 1.448464 2.475998 0.000000 4 C 2.627469 3.856510 3.177596 0.000000 5 C 2.627880 3.856902 3.178226 1.418539 0.000000 6 C 3.775014 5.069171 3.921581 2.442177 1.402726 7 H 4.295375 5.467635 4.419723 3.429622 2.163057 8 C 4.624741 6.021814 4.518663 2.800156 2.418742 9 H 5.586427 6.983845 5.343609 3.889160 3.406971 10 C 4.624330 6.021407 4.517928 2.418724 2.800171 11 H 5.585769 6.983173 5.342419 3.406948 3.889170 12 C 3.774151 5.068325 3.920115 1.402707 2.442182 13 H 4.293993 5.466209 4.417362 2.163041 3.429621 14 C 1.966111 2.817219 2.901006 1.478813 2.415684 15 H 2.638533 3.314672 3.282902 2.177187 3.372125 16 H 2.501727 2.903293 3.734357 2.180765 2.855798 17 C 1.966681 2.817908 2.901740 2.415591 1.478796 18 H 2.501984 2.903663 3.734751 2.855957 2.180798 19 H 2.639098 3.315565 3.283804 3.371952 2.177157 6 7 8 9 10 6 C 0.000000 7 H 1.088210 0.000000 8 C 1.395339 2.159671 0.000000 9 H 2.156311 2.488012 1.089234 0.000000 10 C 2.429136 3.416380 1.403308 2.160295 0.000000 11 H 3.411365 4.309880 2.160300 2.480180 1.089233 12 C 2.817426 3.905523 2.429127 3.411356 1.395333 13 H 3.905525 4.993536 3.416377 4.309876 2.159668 14 C 3.712169 4.563480 4.239838 5.323314 3.790299 15 H 4.552147 5.481250 4.832695 5.897415 4.098098 16 H 4.226842 4.975100 4.907976 5.989552 4.552488 17 C 2.556059 2.825183 3.790299 4.685933 4.239699 18 H 3.333721 3.575326 4.552545 5.470934 4.908159 19 H 2.748044 2.588843 4.098067 4.815058 4.832428 11 12 13 14 15 11 H 0.000000 12 C 2.156302 0.000000 13 H 2.488003 1.088213 0.000000 14 C 4.685883 2.555956 2.824949 0.000000 15 H 4.815003 2.747882 2.588372 1.091760 0.000000 16 H 5.470917 3.333752 3.575474 1.100082 1.755578 17 C 5.323128 3.711986 4.563236 2.571973 3.635132 18 H 5.989764 4.227068 4.975369 2.715740 3.779725 19 H 5.897064 4.551824 5.480827 3.635049 4.674222 16 17 18 19 16 H 0.000000 17 C 2.715706 0.000000 18 H 2.396994 1.100051 0.000000 19 H 3.779691 1.091735 1.755610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342074 0.7272012 0.6735537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0062236285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000195 -0.000001 0.000465 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568233749290E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.96D-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 16 -0.036190249 0.000056341 -0.045303023 2 8 -0.010176207 0.000023761 -0.000822414 3 8 -0.002684458 0.000043805 -0.018138893 4 6 0.002361568 -0.000506630 0.009298774 5 6 0.002370244 0.000481559 0.009300406 6 6 0.001623965 0.000618571 -0.003466798 7 1 -0.000028955 0.000045912 -0.000208301 8 6 -0.001137849 -0.001524793 -0.002631517 9 1 0.000087297 0.000092291 -0.000124249 10 6 -0.001149672 0.001529519 -0.002634226 11 1 0.000085671 -0.000091179 -0.000125592 12 6 0.001604161 -0.000618754 -0.003475715 13 1 -0.000031933 -0.000046211 -0.000210798 14 6 0.020137426 0.015209015 0.025321938 15 1 0.001987104 0.001379637 0.003026062 16 1 -0.000514823 -0.001367632 0.000923568 17 6 0.020180323 -0.015299993 0.025317312 18 1 -0.000515940 0.001364540 0.000926190 19 1 0.001992327 -0.001389756 0.003027276 ------------------------------------------------------------------- Cartesian Forces: Max 0.045303023 RMS 0.010789019 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 = 0.000002321 at pt 29 Maximum DWI gradient std dev = 0.001593076 at pt 71 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.42037 # 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 16 0 1.652384 -0.000002 0.220185 2 8 0 3.038130 0.000461 -0.187136 3 8 0 1.381703 -0.001858 1.643609 4 6 0 -0.722062 -0.708901 -0.615193 5 6 0 -0.722509 0.710200 -0.614072 6 6 0 -1.825819 1.408980 -0.107772 7 1 0 -1.821494 2.496991 -0.089342 8 6 0 -2.908329 0.700001 0.419053 9 1 0 -3.751924 1.239139 0.848214 10 6 0 -2.907680 -0.701781 0.418338 11 1 0 -3.750700 -1.242147 0.847083 12 6 0 -1.824651 -1.409208 -0.109486 13 1 0 -1.819382 -2.497239 -0.092324 14 6 0 0.631703 -1.276984 -0.822981 15 1 0 0.733890 -2.327604 -0.540238 16 1 0 0.996096 -1.205284 -1.859986 17 6 0 0.631029 1.279303 -0.820456 18 1 0 0.995721 1.209908 -1.857482 19 1 0 0.732748 2.329309 -0.535370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444369 0.000000 3 O 1.448933 2.468883 0.000000 4 C 2.615031 3.850386 3.166689 0.000000 5 C 2.615433 3.850767 3.167311 1.419102 0.000000 6 C 3.767052 5.064408 3.917397 2.441552 1.400688 7 H 4.289361 5.464263 4.416768 3.429726 2.162344 8 C 4.618404 6.018072 4.516250 2.799006 2.417697 9 H 5.580003 6.979334 5.341054 3.887992 3.405204 10 C 4.618002 6.017674 4.515527 2.417677 2.799024 11 H 5.579358 6.978674 5.339881 3.405180 3.888004 12 C 3.766207 5.063580 3.915952 1.400669 2.441560 13 H 4.288008 5.462867 4.414445 2.162326 3.429725 14 C 1.939243 2.797687 2.876196 1.482759 2.413801 15 H 2.615263 3.294555 3.255447 2.178442 3.369689 16 H 2.492094 2.902095 3.724527 2.178984 2.859193 17 C 1.939773 2.798332 2.876890 2.413699 1.482747 18 H 2.492346 2.902456 3.724916 2.859351 2.179011 19 H 2.615776 3.295388 3.256291 3.369505 2.178412 6 7 8 9 10 6 C 0.000000 7 H 1.088176 0.000000 8 C 1.397148 2.160752 0.000000 9 H 2.156997 2.487522 1.089266 0.000000 10 C 2.429512 3.416092 1.401783 2.159794 0.000000 11 H 3.412534 4.310439 2.159801 2.481287 1.089266 12 C 2.818188 3.906252 2.429501 3.412523 1.397141 13 H 3.906254 4.994231 3.416088 4.310435 2.160749 14 C 3.710167 4.560624 4.240630 5.323528 3.794597 15 H 4.549856 5.478139 4.832431 5.896777 4.101609 16 H 4.227036 4.978035 4.905982 5.987758 4.547938 17 C 2.561413 2.834107 3.794605 4.690027 4.240491 18 H 3.325989 3.566455 4.547991 5.464593 4.906165 19 H 2.752474 2.598309 4.101586 4.818201 4.832161 11 12 13 14 15 11 H 0.000000 12 C 2.156987 0.000000 13 H 2.487514 1.088179 0.000000 14 C 4.689966 2.561296 2.833849 0.000000 15 H 4.818134 2.752296 2.597807 1.092789 0.000000 16 H 5.464581 3.326026 3.566608 1.101501 1.752167 17 C 5.323339 3.709978 4.560368 2.556287 3.619237 18 H 5.987967 4.227264 4.978305 2.717964 3.783870 19 H 5.896421 4.549525 5.477702 3.619154 4.656915 16 17 18 19 16 H 0.000000 17 C 2.717916 0.000000 18 H 2.415193 1.101472 0.000000 19 H 3.783822 1.092764 1.752197 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525461 0.7295898 0.6748502 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3885292274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000214 -0.000001 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614859041214E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-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 16 -0.031674055 0.000056174 -0.040948290 2 8 -0.009506074 0.000024930 -0.001789749 3 8 -0.003381066 0.000043139 -0.017386272 4 6 0.002932327 -0.000536717 0.009302815 5 6 0.002942484 0.000510425 0.009306318 6 6 0.001451899 0.000727752 -0.003047671 7 1 -0.000038517 0.000057278 -0.000234980 8 6 -0.000924739 -0.001166055 -0.002914356 9 1 0.000058018 0.000074891 -0.000181128 10 6 -0.000936841 0.001171790 -0.002917303 11 1 0.000056318 -0.000073633 -0.000182341 12 6 0.001430985 -0.000729140 -0.003056691 13 1 -0.000041575 -0.000057600 -0.000237313 14 6 0.017318619 0.012413556 0.023181506 15 1 0.001782160 0.001190114 0.002931911 16 1 -0.000309326 -0.001353488 0.001025313 17 6 0.017362023 -0.012503227 0.023186251 18 1 -0.000309667 0.001349847 0.001028731 19 1 0.001787026 -0.001200036 0.002933247 ------------------------------------------------------------------- Cartesian Forces: Max 0.040948290 RMS 0.009681727 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 = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001616842 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.66466 # 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 16 0 1.645446 0.000011 0.211036 2 8 0 3.033826 0.000473 -0.188229 3 8 0 1.379939 -0.001838 1.635611 4 6 0 -0.720084 -0.709232 -0.609329 5 6 0 -0.720524 0.710514 -0.608206 6 6 0 -1.824943 1.409463 -0.109561 7 1 0 -1.821812 2.497451 -0.091210 8 6 0 -2.908853 0.699359 0.417126 9 1 0 -3.751610 1.239629 0.846607 10 6 0 -2.908212 -0.701135 0.416409 11 1 0 -3.750399 -1.242627 0.845467 12 6 0 -1.823788 -1.409692 -0.111281 13 1 0 -1.819723 -2.497701 -0.094208 14 6 0 0.641741 -1.270084 -0.809034 15 1 0 0.746368 -2.319475 -0.518621 16 1 0 0.994489 -1.215481 -1.852506 17 6 0 0.641094 1.272348 -0.806503 18 1 0 0.994115 1.220077 -1.849974 19 1 0 0.745261 2.321106 -0.513742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444650 0.000000 3 O 1.449107 2.462060 0.000000 4 C 2.602259 3.843546 3.154403 0.000000 5 C 2.602649 3.843915 3.155012 1.419746 0.000000 6 C 3.759379 5.059553 3.912628 2.441178 1.398898 7 H 4.283741 5.460909 4.413565 3.430024 2.161773 8 C 4.612288 6.014178 4.513327 2.797937 2.416653 9 H 5.573941 6.974850 5.338217 3.886896 3.403516 10 C 4.611896 6.013789 4.512616 2.416632 2.797958 11 H 5.573310 6.974205 5.337063 3.403491 3.886909 12 C 3.758555 5.058745 3.911208 1.398878 2.441188 13 H 4.282421 5.459547 4.411285 2.161753 3.430025 14 C 1.913402 2.778810 2.851258 1.486272 2.412233 15 H 2.592441 3.274719 3.227005 2.179815 3.367585 16 H 2.481808 2.899527 3.713281 2.177507 2.863391 17 C 1.913883 2.779405 2.851905 2.412124 1.486265 18 H 2.482047 2.899871 3.713656 2.863548 2.177528 19 H 2.592898 3.275488 3.227786 3.367391 2.179784 6 7 8 9 10 6 C 0.000000 7 H 1.088147 0.000000 8 C 1.398752 2.161758 0.000000 9 H 2.157579 2.487114 1.089305 0.000000 10 C 2.429967 3.415976 1.400494 2.159387 0.000000 11 H 3.413655 4.311031 2.159395 2.482257 1.089304 12 C 2.819155 3.907194 2.429953 3.413641 1.398744 13 H 3.907197 4.995153 3.415971 4.311027 2.161755 14 C 3.708606 4.558364 4.241331 5.323658 3.798366 15 H 4.547960 5.475491 4.832145 5.896005 4.104786 16 H 4.228165 4.981925 4.904480 5.986504 4.543523 17 C 2.566294 2.842258 3.798382 4.693580 4.241193 18 H 3.318432 3.557300 4.543572 5.458373 4.904661 19 H 2.756883 2.607585 4.104770 4.820995 4.831873 11 12 13 14 15 11 H 0.000000 12 C 2.157569 0.000000 13 H 2.487108 1.088150 0.000000 14 C 4.693508 2.566161 2.841975 0.000000 15 H 4.820918 2.756690 2.607052 1.093850 0.000000 16 H 5.458365 3.318474 3.557456 1.102835 1.749176 17 C 5.323468 3.708411 4.558097 2.542433 3.604878 18 H 5.986712 4.228394 4.982195 2.721879 3.789764 19 H 5.895643 4.547620 5.475040 3.604798 4.640584 16 17 18 19 16 H 0.000000 17 C 2.721819 0.000000 18 H 2.435559 1.102809 0.000000 19 H 3.789704 1.093826 1.749203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2708684 0.7320796 0.6761039 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7757426025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000226 -0.000001 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656413640081E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-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 16 -0.026581888 0.000053890 -0.035921474 2 8 -0.008581622 0.000025986 -0.002797484 3 8 -0.004023394 0.000041806 -0.016217490 4 6 0.003321888 -0.000526391 0.009190846 5 6 0.003333372 0.000498895 0.009196187 6 6 0.001309929 0.000789684 -0.002600452 7 1 -0.000044768 0.000064215 -0.000258740 8 6 -0.000733151 -0.000858066 -0.003166799 9 1 0.000024913 0.000056492 -0.000243767 10 6 -0.000745583 0.000864801 -0.003169869 11 1 0.000023142 -0.000055074 -0.000244831 12 6 0.001287829 -0.000792282 -0.002609671 13 1 -0.000047928 -0.000064558 -0.000260915 14 6 0.014329536 0.009314741 0.020680354 15 1 0.001532465 0.000977168 0.002796291 16 1 -0.000156927 -0.001358309 0.001066149 17 6 0.014371880 -0.009400587 0.020693693 18 1 -0.000156571 0.001354283 0.001070235 19 1 0.001536880 -0.000986692 0.002797738 ------------------------------------------------------------------- Cartesian Forces: Max 0.035921474 RMS 0.008441422 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.001739612 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.90891 # 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 16 0 1.638910 0.000025 0.201947 2 8 0 3.029443 0.000488 -0.190044 3 8 0 1.377579 -0.001816 1.627153 4 6 0 -0.717586 -0.709596 -0.602708 5 6 0 -0.718017 0.710857 -0.601580 6 6 0 -1.824030 1.410047 -0.111285 7 1 0 -1.822220 2.498022 -0.093542 8 6 0 -2.909331 0.698824 0.414735 9 1 0 -3.751554 1.240032 0.844189 10 6 0 -2.908699 -0.700595 0.414016 11 1 0 -3.750358 -1.243018 0.843041 12 6 0 -1.822892 -1.410278 -0.113012 13 1 0 -1.820159 -2.498275 -0.096558 14 6 0 0.651087 -1.264462 -0.794903 15 1 0 0.758397 -2.312066 -0.495083 16 1 0 0.993704 -1.227339 -1.843779 17 6 0 0.650470 1.266665 -0.792359 18 1 0 0.993336 1.231900 -1.841211 19 1 0 0.757326 2.313617 -0.490191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444728 0.000000 3 O 1.448968 2.455781 0.000000 4 C 2.589228 3.835979 3.140533 0.000000 5 C 2.589603 3.836332 3.141126 1.420453 0.000000 6 C 3.752096 5.054627 3.907150 2.441024 1.397326 7 H 4.278636 5.457621 4.410068 3.430493 2.161325 8 C 4.606528 6.010197 4.509818 2.796889 2.415554 9 H 5.568411 6.970511 5.335094 3.885811 3.401856 10 C 4.606147 6.009820 4.509121 2.415531 2.796913 11 H 5.567798 6.969884 5.333962 3.401829 3.885827 12 C 3.751297 5.053845 3.905759 1.397305 2.441037 13 H 4.277356 5.456299 4.407836 2.161303 3.430495 14 C 1.889030 2.760894 2.826379 1.489322 2.411162 15 H 2.570393 3.255550 3.197581 2.181289 3.365888 16 H 2.471378 2.895968 3.700896 2.176425 2.868737 17 C 1.889454 2.761431 2.826972 2.411047 1.489320 18 H 2.471594 2.896284 3.701249 2.868893 2.176442 19 H 2.570789 3.256251 3.198295 3.365686 2.181258 6 7 8 9 10 6 C 0.000000 7 H 1.088122 0.000000 8 C 1.400148 2.162699 0.000000 9 H 2.158052 2.486807 1.089347 0.000000 10 C 2.430485 3.416022 1.399419 2.159048 0.000000 11 H 3.414708 4.311645 2.159056 2.483051 1.089346 12 C 2.820326 3.908349 2.430469 3.414692 1.400138 13 H 3.908352 4.996299 3.416016 4.311640 2.162698 14 C 3.707631 4.556912 4.241968 5.323754 3.801514 15 H 4.546466 5.473369 4.831714 5.894974 4.107420 16 H 4.230480 4.987091 4.903537 5.985864 4.539147 17 C 2.570519 2.849348 3.801540 4.696468 4.241832 18 H 3.310880 3.547502 4.539193 5.452102 4.903720 19 H 2.761052 2.616371 4.107411 4.823190 4.831440 11 12 13 14 15 11 H 0.000000 12 C 2.158041 0.000000 13 H 2.486803 1.088125 0.000000 14 C 4.696385 2.570371 2.849041 0.000000 15 H 4.823103 2.760843 2.615808 1.094934 0.000000 16 H 5.452098 3.310926 3.547659 1.104041 1.746706 17 C 5.323563 3.707433 4.556635 2.531128 3.592678 18 H 5.986072 4.230711 4.987362 2.728318 3.798283 19 H 5.894606 4.546118 5.472905 3.592602 4.625686 16 17 18 19 16 H 0.000000 17 C 2.728250 0.000000 18 H 2.459241 1.104018 0.000000 19 H 3.798216 1.094912 1.746730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889339 0.7346684 0.6772854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1624190932 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000226 -0.000001 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692499713269E-01 A.U. after 14 cycles NFock= 13 Conv=0.64D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-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 16 -0.021096560 0.000049150 -0.030423107 2 8 -0.007417647 0.000026819 -0.003807701 3 8 -0.004562624 0.000039746 -0.014640071 4 6 0.003522477 -0.000491196 0.008939136 5 6 0.003534982 0.000462646 0.008946121 6 6 0.001189090 0.000802890 -0.002130823 7 1 -0.000047994 0.000066427 -0.000276224 8 6 -0.000581646 -0.000604608 -0.003377344 9 1 -0.000012247 0.000038105 -0.000310523 10 6 -0.000594411 0.000612313 -0.003380459 11 1 -0.000014089 -0.000036522 -0.000311422 12 6 0.001165828 -0.000806687 -0.002140373 13 1 -0.000051271 -0.000066779 -0.000278253 14 6 0.011278124 0.006074847 0.017913260 15 1 0.001245410 0.000751825 0.002617209 16 1 -0.000062565 -0.001376298 0.001051871 17 6 0.011317538 -0.006154052 0.017933532 18 1 -0.000061665 0.001372102 0.001056430 19 1 0.001249271 -0.000760727 0.002618742 ------------------------------------------------------------------- Cartesian Forces: Max 0.030423107 RMS 0.007126613 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 = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001980671 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 4.15309 # 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 16 0 1.632991 0.000040 0.193026 2 8 0 3.025085 0.000505 -0.192830 3 8 0 1.374493 -0.001791 1.618299 4 6 0 -0.714539 -0.709988 -0.595170 5 6 0 -0.714960 0.711224 -0.594035 6 6 0 -1.823052 1.410729 -0.112910 7 1 0 -1.822723 2.498701 -0.096426 8 6 0 -2.909792 0.698387 0.411751 9 1 0 -3.751892 1.240326 0.840636 10 6 0 -2.909171 -0.700150 0.411030 11 1 0 -3.750715 -1.243294 0.839479 12 6 0 -1.821935 -1.410964 -0.114645 13 1 0 -1.820696 -2.498958 -0.099462 14 6 0 0.659523 -1.260586 -0.780653 15 1 0 0.769531 -2.305692 -0.469313 16 1 0 0.993444 -1.241563 -1.833879 17 6 0 0.658938 1.262724 -0.778090 18 1 0 0.993088 1.246082 -1.831264 19 1 0 0.768496 2.307156 -0.464405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444580 0.000000 3 O 1.448526 2.450438 0.000000 4 C 2.576100 3.827724 3.124907 0.000000 5 C 2.576455 3.828057 3.125480 1.421213 0.000000 6 C 3.745380 5.049708 3.900845 2.441068 1.395943 7 H 4.274230 5.454495 4.406237 3.431108 2.160978 8 C 4.601348 6.006274 4.505674 2.795808 2.414345 9 H 5.563692 6.966536 5.331738 3.884685 3.400175 10 C 4.600981 6.005911 4.504995 2.414321 2.795836 11 H 5.563099 6.965929 5.330633 3.400147 3.884703 12 C 3.744610 5.048957 3.899489 1.395922 2.441084 13 H 4.272996 5.453222 4.404064 2.160954 3.431112 14 C 1.866780 2.744408 2.801913 1.491847 2.410822 15 H 2.549639 3.237672 3.167343 2.182791 3.364677 16 H 2.461491 2.891944 3.687785 2.175817 2.875628 17 C 1.867141 2.744882 2.802445 2.410703 1.491852 18 H 2.461675 2.892221 3.688108 2.875783 2.175829 19 H 2.549971 3.238300 3.167984 3.364469 2.182760 6 7 8 9 10 6 C 0.000000 7 H 1.088097 0.000000 8 C 1.401322 2.163584 0.000000 9 H 2.158404 2.486621 1.089391 0.000000 10 C 2.431044 3.416216 1.398537 2.158747 0.000000 11 H 3.415665 4.312262 2.158756 2.483621 1.089390 12 C 2.821693 3.909707 2.431025 3.415645 1.401311 13 H 3.909710 4.997660 3.416208 4.312255 2.163583 14 C 3.707422 4.556528 4.242571 5.323881 3.803915 15 H 4.545359 5.471838 4.830960 5.893511 4.109211 16 H 4.234269 4.993908 4.903214 5.985901 4.534661 17 C 2.573839 2.854986 3.803949 4.698531 4.242438 18 H 3.303103 3.536595 4.534706 5.445540 4.903399 19 H 2.764643 2.624216 4.109208 4.824434 4.830684 11 12 13 14 15 11 H 0.000000 12 C 2.158393 0.000000 13 H 2.486619 1.088101 0.000000 14 C 4.698439 2.573677 2.854658 0.000000 15 H 4.824339 2.764421 2.623626 1.096030 0.000000 16 H 5.445539 3.303154 3.536754 1.105056 1.744863 17 C 5.323692 3.707222 4.556245 2.523311 3.583457 18 H 5.986111 4.234505 4.994181 2.738327 3.810511 19 H 5.893138 4.545006 5.471364 3.583388 4.612851 16 17 18 19 16 H 0.000000 17 C 2.738254 0.000000 18 H 2.487647 1.105037 0.000000 19 H 3.810442 1.096011 1.744884 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063485 0.7373355 0.6783470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5391573841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000207 -0.000001 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723040147849E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.015507786 0.000041851 -0.024755427 2 8 -0.006057490 0.000027283 -0.004762814 3 8 -0.004930121 0.000036934 -0.012704567 4 6 0.003528299 -0.000441000 0.008523096 5 6 0.003541320 0.000411770 0.008531351 6 6 0.001075815 0.000767171 -0.001647993 7 1 -0.000048361 0.000063705 -0.000282930 8 6 -0.000492395 -0.000406329 -0.003532537 9 1 -0.000053269 0.000020969 -0.000378292 10 6 -0.000505446 0.000414920 -0.003535666 11 1 -0.000055164 -0.000019219 -0.000379030 12 6 0.001051598 -0.000772069 -0.001657993 13 1 -0.000051764 -0.000064068 -0.000284842 14 6 0.008322879 0.002939758 0.015031462 15 1 0.000935487 0.000530909 0.002394252 16 1 -0.000025412 -0.001394720 0.000992634 17 6 0.008357307 -0.003009529 0.015056068 18 1 -0.000024193 0.001390628 0.000997414 19 1 0.000938695 -0.000538964 0.002395812 ------------------------------------------------------------------- Cartesian Forces: Max 0.024755427 RMS 0.005824176 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 = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002352495 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 = 0.24407 NET REACTION COORDINATE UP TO THIS POINT = 4.39716 # 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 16 0 1.627994 0.000054 0.184455 2 8 0 3.020943 0.000527 -0.196887 3 8 0 1.370583 -0.001764 1.609238 4 6 0 -0.710957 -0.710401 -0.586612 5 6 0 -0.711364 0.711607 -0.585468 6 6 0 -1.821998 1.411491 -0.114365 7 1 0 -1.823318 2.499466 -0.099887 8 6 0 -2.910300 0.698036 0.408027 9 1 0 -3.752829 1.240486 0.835533 10 6 0 -2.909693 -0.699790 0.407302 11 1 0 -3.751676 -1.243431 0.834368 12 6 0 -1.820907 -1.411732 -0.116111 13 1 0 -1.821335 -2.499728 -0.102947 14 6 0 0.666752 -1.258970 -0.766444 15 1 0 0.779108 -2.300730 -0.441220 16 1 0 0.993291 -1.258841 -1.822943 17 6 0 0.666200 1.261041 -0.763854 18 1 0 0.992950 1.263314 -1.820270 19 1 0 0.778108 2.302100 -0.436293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444206 0.000000 3 O 1.447850 2.446586 0.000000 4 C 2.563198 3.818951 3.107528 0.000000 5 C 2.563529 3.819260 3.108075 1.422009 0.000000 6 C 3.739504 5.044969 3.893670 2.441282 1.394734 7 H 4.270768 5.451695 4.402074 3.431836 2.160711 8 C 4.597093 6.002673 4.500953 2.794657 2.412993 9 H 5.560200 6.963288 5.328335 3.883483 3.398451 10 C 4.596742 6.002327 4.500294 2.412968 2.794689 11 H 5.559631 6.962708 5.327260 3.398423 3.883505 12 C 3.738769 5.044255 3.892357 1.394713 2.441301 13 H 4.269587 5.450482 4.399970 2.160685 3.431841 14 C 1.847522 2.730008 2.778454 1.493770 2.411458 15 H 2.530946 3.222004 3.136793 2.184165 3.363999 16 H 2.453021 2.888155 3.674569 2.175721 2.884417 17 C 1.847816 2.730415 2.778920 2.411340 1.493781 18 H 2.453167 2.888384 3.674854 2.884573 2.175731 19 H 2.531214 3.222555 3.137357 3.363789 2.184135 6 7 8 9 10 6 C 0.000000 7 H 1.088072 0.000000 8 C 1.402252 2.164406 0.000000 9 H 2.158624 2.486575 1.089435 0.000000 10 C 2.431609 3.416532 1.397827 2.158456 0.000000 11 H 3.416484 4.312850 2.158467 2.483918 1.089434 12 C 2.823223 3.911232 2.431588 3.416462 1.402240 13 H 3.911235 4.999195 3.416524 4.312843 2.164406 14 C 3.708159 4.557476 4.243177 5.324125 3.805433 15 H 4.544576 5.470925 4.829653 5.891414 4.109775 16 H 4.239783 5.002708 4.903531 5.986634 4.529880 17 C 2.575966 2.858714 3.805473 4.699604 4.243050 18 H 3.294845 3.524083 4.529923 5.438404 4.903721 19 H 2.767196 2.630502 4.109775 4.824309 4.829376 11 12 13 14 15 11 H 0.000000 12 C 2.158612 0.000000 13 H 2.486576 1.088076 0.000000 14 C 4.699505 2.575794 2.858371 0.000000 15 H 4.824211 2.766964 2.629892 1.097114 0.000000 16 H 5.438405 3.294899 3.524245 1.105811 1.743722 17 C 5.323939 3.707962 4.557193 2.520012 3.578136 18 H 5.986849 4.240026 5.002987 2.752975 3.827521 19 H 5.891037 4.544220 5.470445 3.578074 4.602833 16 17 18 19 16 H 0.000000 17 C 2.752901 0.000000 18 H 2.522156 1.105797 0.000000 19 H 3.827454 1.097097 1.743739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225309 0.7400189 0.6792159 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8910545373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000160 -0.000001 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748381802640E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-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 16 -0.010237739 0.000032571 -0.019335965 2 8 -0.004596356 0.000027176 -0.005580040 3 8 -0.005037617 0.000033434 -0.010541165 4 6 0.003342520 -0.000381051 0.007929433 5 6 0.003355353 0.000351779 0.007938305 6 6 0.000953075 0.000685731 -0.001169687 7 1 -0.000045864 0.000056210 -0.000273581 8 6 -0.000488616 -0.000260691 -0.003619020 9 1 -0.000096710 0.000006528 -0.000441696 10 6 -0.000501795 0.000270008 -0.003622235 11 1 -0.000098631 -0.000004632 -0.000442312 12 6 0.000928371 -0.000691508 -0.001180235 13 1 -0.000049372 -0.000056580 -0.000275419 14 6 0.005678030 0.000241263 0.012254194 15 1 0.000628709 0.000337366 0.002132861 16 1 -0.000035763 -0.001393350 0.000903833 17 6 0.005705713 -0.000299505 0.012279830 18 1 -0.000034494 0.001389645 0.000908536 19 1 0.000631186 -0.000344392 0.002134362 ------------------------------------------------------------------- Cartesian Forces: Max 0.019335965 RMS 0.004646248 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 = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002845205 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24391 NET REACTION COORDINATE UP TO THIS POINT = 4.64107 # 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 16 0 1.624260 0.000068 0.176484 2 8 0 3.017293 0.000552 -0.202471 3 8 0 1.365904 -0.001734 1.600321 4 6 0 -0.706953 -0.710820 -0.577094 5 6 0 -0.707344 0.711989 -0.575939 6 6 0 -1.820893 1.412291 -0.115544 7 1 0 -1.823985 2.500269 -0.103788 8 6 0 -2.910976 0.697763 0.403453 9 1 0 -3.754626 1.240499 0.828484 10 6 0 -2.910385 -0.699505 0.402724 11 1 0 -3.753502 -1.243415 0.827310 12 6 0 -1.819833 -1.412540 -0.117303 13 1 0 -1.822055 -2.500537 -0.106875 14 6 0 0.672487 -1.259940 -0.752526 15 1 0 0.786393 -2.297465 -0.411211 16 1 0 0.992743 -1.279466 -1.811225 17 6 0 0.671965 1.261945 -0.749905 18 1 0 0.992421 1.283889 -1.808485 19 1 0 0.785425 2.298736 -0.406261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443659 0.000000 3 O 1.447088 2.444822 0.000000 4 C 2.551038 3.810040 3.088799 0.000000 5 C 2.551343 3.810321 3.089315 1.422809 0.000000 6 C 3.734800 5.040696 3.885786 2.441617 1.393692 7 H 4.268484 5.449432 4.397658 3.432619 2.160500 8 C 4.594198 5.999802 4.495941 2.793438 2.411515 9 H 5.558434 6.961267 5.325289 3.882217 3.396712 10 C 4.593864 5.999476 4.495305 2.411491 2.793473 11 H 5.557891 6.960717 5.324250 3.396686 3.882241 12 C 3.734105 5.040027 3.884524 1.393672 2.441639 13 H 4.267364 5.448291 4.395636 2.160474 3.432626 14 C 1.832089 2.718367 2.756773 1.495046 2.413218 15 H 2.515167 3.209575 3.106844 2.185187 3.363808 16 H 2.446836 2.885366 3.662035 2.176098 2.895189 17 C 1.832320 2.718706 2.757172 2.413106 1.495061 18 H 2.446942 2.885541 3.662278 2.895351 2.176107 19 H 2.515376 3.210050 3.107329 3.363600 2.185158 6 7 8 9 10 6 C 0.000000 7 H 1.088046 0.000000 8 C 1.402921 2.165149 0.000000 9 H 2.158709 2.486669 1.089477 0.000000 10 C 2.432134 3.416925 1.397269 2.158154 0.000000 11 H 3.417122 4.313369 2.158166 2.483914 1.089476 12 C 2.824832 3.912834 2.432110 3.417097 1.402908 13 H 3.912838 5.000807 3.416914 4.313360 2.165149 14 C 3.709920 4.559869 4.243830 5.324577 3.806003 15 H 4.543969 5.470543 4.827588 5.888539 4.108788 16 H 4.247051 5.013551 4.904412 5.987971 4.524637 17 C 2.576696 2.860189 3.806048 4.699625 4.243710 18 H 3.285921 3.509661 4.524679 5.430465 4.904610 19 H 2.768247 2.634602 4.108786 4.822502 4.827310 11 12 13 14 15 11 H 0.000000 12 C 2.158698 0.000000 13 H 2.486674 1.088049 0.000000 14 C 4.699525 2.576519 2.859840 0.000000 15 H 4.822407 2.768012 2.633982 1.098148 0.000000 16 H 5.430471 3.285980 3.509831 1.106250 1.743256 17 C 5.324396 3.709732 4.559593 2.521886 3.577318 18 H 5.988194 4.247305 5.013844 2.772810 3.849795 19 H 5.888157 4.543614 5.470064 3.577266 4.596204 16 17 18 19 16 H 0.000000 17 C 2.772737 0.000000 18 H 2.563357 1.106240 0.000000 19 H 3.849732 1.098135 1.743271 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368378 0.7425984 0.6798035 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1994712420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.000083 -0.000001 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769287792760E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-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 16 -0.005770109 0.000022829 -0.014617578 2 8 -0.003190037 0.000026310 -0.006164068 3 8 -0.004800290 0.000029462 -0.008373516 4 6 0.002991682 -0.000314878 0.007177672 5 6 0.003003553 0.000286438 0.007186258 6 6 0.000804837 0.000568905 -0.000724665 7 1 -0.000040595 0.000045085 -0.000244285 8 6 -0.000584340 -0.000161257 -0.003630138 9 1 -0.000139122 -0.000003901 -0.000493338 10 6 -0.000597334 0.000171059 -0.003633626 11 1 -0.000141030 0.000005892 -0.000493894 12 6 0.000780408 -0.000575204 -0.000735805 13 1 -0.000044140 -0.000045449 -0.000246096 14 6 0.003563307 -0.001688331 0.009828386 15 1 0.000361602 0.000193844 0.001849290 16 1 -0.000073138 -0.001349585 0.000804306 17 6 0.003583481 0.001642086 0.009851827 18 1 -0.000072075 0.001346471 0.000808642 19 1 0.000363338 -0.000199776 0.001850628 ------------------------------------------------------------------- Cartesian Forces: Max 0.014617578 RMS 0.003692698 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 = 0.000000439 at pt 33 Maximum DWI gradient std dev = 0.003452380 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24382 NET REACTION COORDINATE UP TO THIS POINT = 4.88489 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.622002 0.000078 0.169324 2 8 0 3.014394 0.000581 -0.209665 3 8 0 1.360779 -0.001703 1.591961 4 6 0 -0.702764 -0.711217 -0.566893 5 6 0 -0.703138 0.712345 -0.565726 6 6 0 -1.819818 1.413063 -0.116332 7 1 0 -1.824675 2.501036 -0.107758 8 6 0 -2.912005 0.697555 0.398002 9 1 0 -3.757527 1.240383 0.819272 10 6 0 -2.911434 -0.699282 0.397267 11 1 0 -3.756437 -1.243263 0.818089 12 6 0 -1.818793 -1.413321 -0.118108 13 1 0 -1.822808 -2.501311 -0.110878 14 6 0 0.676645 -1.263305 -0.739117 15 1 0 0.790990 -2.295831 -0.380202 16 1 0 0.991405 -1.302938 -1.799033 17 6 0 0.676148 1.265248 -0.736464 18 1 0 0.991100 1.307315 -1.796222 19 1 0 0.790046 2.297003 -0.375227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443048 0.000000 3 O 1.446422 2.445466 0.000000 4 C 2.540176 3.801517 3.069572 0.000000 5 C 2.540453 3.801767 3.070054 1.423563 0.000000 6 C 3.731521 5.037203 3.877631 2.442003 1.392815 7 H 4.267452 5.447867 4.393162 3.433375 2.160323 8 C 4.593037 5.998103 4.491234 2.792205 2.409996 9 H 5.558788 6.960943 5.323240 3.880950 3.395045 10 C 4.592723 5.997800 4.490625 2.409973 2.792242 11 H 5.558273 6.960429 5.322241 3.395021 3.880977 12 C 3.730869 5.036586 3.876427 1.392795 2.442029 13 H 4.266401 5.446811 4.391234 2.160297 3.433385 14 C 1.820742 2.709759 2.737444 1.495738 2.416001 15 H 2.502750 3.200955 3.078491 2.185670 3.363920 16 H 2.443345 2.884048 3.650820 2.176812 2.907558 17 C 1.820919 2.710035 2.737781 2.415899 1.495755 18 H 2.443415 2.884170 3.651023 2.907730 2.176821 19 H 2.502909 3.201358 3.078899 3.363719 2.185642 6 7 8 9 10 6 C 0.000000 7 H 1.088018 0.000000 8 C 1.403340 2.165785 0.000000 9 H 2.158678 2.486875 1.089513 0.000000 10 C 2.432573 3.417328 1.396837 2.157837 0.000000 11 H 3.417558 4.313777 2.157849 2.483647 1.089512 12 C 2.826385 3.914375 2.432546 3.417531 1.403327 13 H 3.914379 5.002348 3.417316 4.313767 2.165785 14 C 3.712564 4.563494 4.244575 5.325308 3.805759 15 H 4.543329 5.470453 4.824741 5.884943 4.106260 16 H 4.255716 5.026026 4.905665 5.989688 4.518881 17 C 2.576094 2.859469 3.805802 4.698767 4.244463 18 H 3.276350 3.493489 4.518921 5.421692 4.905873 19 H 2.767628 2.636273 4.106251 4.819097 4.824461 11 12 13 14 15 11 H 0.000000 12 C 2.158668 0.000000 13 H 2.486882 1.088021 0.000000 14 C 4.698671 2.575921 2.859128 0.000000 15 H 4.819013 2.767397 2.635659 1.099093 0.000000 16 H 5.421706 3.276417 3.493675 1.106375 1.743297 17 C 5.325136 3.712389 4.563234 2.528554 3.580697 18 H 5.989922 4.255987 5.026340 2.797219 3.876572 19 H 5.884556 4.542979 5.469982 3.580652 4.592837 16 17 18 19 16 H 0.000000 17 C 2.797145 0.000000 18 H 2.610254 1.106369 0.000000 19 H 3.876512 1.099083 1.743310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489451 0.7449174 0.6800374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4502715440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000016 -0.000001 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786701911774E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-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 16 -0.002430187 0.000014530 -0.010882612 2 8 -0.002005128 0.000024637 -0.006451136 3 8 -0.004186403 0.000025367 -0.006441019 4 6 0.002533244 -0.000248104 0.006332442 5 6 0.002543541 0.000221396 0.006339918 6 6 0.000624493 0.000435049 -0.000345018 7 1 -0.000033388 0.000032687 -0.000196200 8 6 -0.000769492 -0.000097956 -0.003573909 9 1 -0.000175807 -0.000009834 -0.000526686 10 6 -0.000781914 0.000107935 -0.003577928 11 1 -0.000177651 0.000011842 -0.000527272 12 6 0.000601256 -0.000441409 -0.000356648 13 1 -0.000036855 -0.000033034 -0.000198019 14 6 0.002086201 -0.002702968 0.007911771 15 1 0.000165829 0.000109216 0.001568512 16 1 -0.000112413 -0.001251442 0.000709813 17 6 0.002099466 0.002667260 0.007930828 18 1 -0.000111701 0.001248960 0.000713578 19 1 0.000166908 -0.000114133 0.001569585 ------------------------------------------------------------------- Cartesian Forces: Max 0.010882612 RMS 0.002988296 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 = 0.000000108 at pt 32 Maximum DWI gradient std dev = 0.004199971 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24388 NET REACTION COORDINATE UP TO THIS POINT = 5.12877 # 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 16 0 1.621184 0.000086 0.163027 2 8 0 3.012343 0.000613 -0.218357 3 8 0 1.355775 -0.001671 1.584421 4 6 0 -0.698669 -0.711572 -0.556353 5 6 0 -0.699026 0.712654 -0.555174 6 6 0 -1.818892 1.413741 -0.116664 7 1 0 -1.825334 2.501699 -0.111291 8 6 0 -2.913610 0.697396 0.391698 9 1 0 -3.761694 1.240188 0.807912 10 6 0 -2.913061 -0.699105 0.390955 11 1 0 -3.760642 -1.243026 0.806715 12 6 0 -1.817907 -1.414010 -0.118461 13 1 0 -1.823540 -2.501982 -0.114449 14 6 0 0.679447 -1.268345 -0.726227 15 1 0 0.793161 -2.295343 -0.349144 16 1 0 0.989165 -1.328101 -1.786566 17 6 0 0.678969 1.270232 -0.723544 18 1 0 0.988871 1.332435 -1.783683 19 1 0 0.792233 2.296419 -0.344147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442489 0.000000 3 O 1.445963 2.448313 0.000000 4 C 2.530945 3.793818 3.050837 0.000000 5 C 2.531194 3.794036 3.051284 1.424226 0.000000 6 C 3.729714 5.034690 3.869830 2.442372 1.392089 7 H 4.267530 5.447019 4.388822 3.434031 2.160159 8 C 4.593789 5.997883 4.487642 2.791049 2.408564 9 H 5.561394 6.962567 5.322937 3.879781 3.393556 10 C 4.593495 5.997606 4.487062 2.408543 2.791088 11 H 5.560910 6.962093 5.321984 3.393535 3.879809 12 C 3.729109 5.034129 3.868690 1.392071 2.442399 13 H 4.266551 5.446057 4.386998 2.160135 3.434043 14 C 1.812886 2.703810 2.720473 1.496014 2.419464 15 H 2.493378 3.195823 3.052235 2.185594 3.364092 16 H 2.442220 2.884096 3.641067 2.177685 2.920787 17 C 1.813022 2.704030 2.720755 2.419377 1.496032 18 H 2.442264 2.884170 3.641234 2.920975 2.177697 19 H 2.493499 3.196160 3.052569 3.363901 2.185566 6 7 8 9 10 6 C 0.000000 7 H 1.087991 0.000000 8 C 1.403564 2.166300 0.000000 9 H 2.158574 2.487133 1.089542 0.000000 10 C 2.432899 3.417682 1.396501 2.157518 0.000000 11 H 3.417811 4.314060 2.157531 2.483214 1.089541 12 C 2.827751 3.915723 2.432871 3.417783 1.403551 13 H 3.915726 5.003683 3.417669 4.314050 2.166300 14 C 3.715757 4.567856 4.245463 5.326354 3.805028 15 H 4.542484 5.470348 4.821357 5.880939 4.102657 16 H 4.265144 5.039377 4.907048 5.991500 4.512715 17 C 2.574530 2.857079 3.805067 4.697419 4.245359 18 H 3.266358 3.476180 4.512751 5.412277 4.907268 19 H 2.765654 2.635910 4.102636 4.814677 4.821073 11 12 13 14 15 11 H 0.000000 12 C 2.158566 0.000000 13 H 2.487143 1.087994 0.000000 14 C 4.697334 2.574369 2.856759 0.000000 15 H 4.814613 2.765436 2.635318 1.099930 0.000000 16 H 5.412301 3.266436 3.476388 1.106262 1.743604 17 C 5.326190 3.715598 4.567619 2.538578 3.586996 18 H 5.991747 4.265434 5.039717 2.824538 3.906018 19 H 5.880547 4.542142 5.469889 3.586956 4.591765 16 17 18 19 16 H 0.000000 17 C 2.824460 0.000000 18 H 2.660538 1.106257 0.000000 19 H 3.905957 1.099923 1.743616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591314 0.7468432 0.6798895 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6415646844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000113 -0.000001 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801419656640E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000212048 0.000008807 -0.008107156 2 8 -0.001131333 0.000022310 -0.006448474 3 8 -0.003246731 0.000021461 -0.004864258 4 6 0.002037353 -0.000188415 0.005480279 5 6 0.002045776 0.000164127 0.005486175 6 6 0.000419336 0.000303983 -0.000050727 7 1 -0.000026114 0.000021495 -0.000136928 8 6 -0.001007625 -0.000059611 -0.003471396 9 1 -0.000203286 -0.000011992 -0.000539972 10 6 -0.001019119 0.000069440 -0.003476160 11 1 -0.000205019 0.000013936 -0.000540669 12 6 0.000398085 -0.000309973 -0.000062633 13 1 -0.000029375 -0.000021816 -0.000138761 14 6 0.001174418 -0.002942220 0.006487969 15 1 0.000048255 0.000072984 0.001311417 16 1 -0.000137059 -0.001106901 0.000627053 17 6 0.001182350 0.002914503 0.006501931 18 1 -0.000136704 0.001104926 0.000630156 19 1 0.000048840 -0.000077042 0.001312153 ------------------------------------------------------------------- Cartesian Forces: Max 0.008107156 RMS 0.002477369 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 = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005021153 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 5.37279 # 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 16 0 1.621603 0.000091 0.157514 2 8 0 3.011066 0.000646 -0.228357 3 8 0 1.351577 -0.001640 1.577784 4 6 0 -0.694893 -0.711874 -0.545719 5 6 0 -0.695235 0.712909 -0.544529 6 6 0 -1.818244 1.414282 -0.116534 7 1 0 -1.825945 2.502220 -0.113925 8 6 0 -2.916008 0.697270 0.384548 9 1 0 -3.767213 1.239971 0.794518 10 6 0 -2.915481 -0.698959 0.383795 11 1 0 -3.766203 -1.242764 0.793301 12 6 0 -1.817302 -1.414563 -0.118356 13 1 0 -1.824228 -2.502512 -0.117130 14 6 0 0.681263 -1.274187 -0.713690 15 1 0 0.793616 -2.295361 -0.318657 16 1 0 0.986156 -1.353669 -1.773871 17 6 0 0.680798 1.276022 -0.710983 18 1 0 0.985868 1.357962 -1.770923 19 1 0 0.792698 2.296345 -0.313643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442049 0.000000 3 O 1.445713 2.452765 0.000000 4 C 2.523407 3.787154 3.033437 0.000000 5 C 2.523630 3.787341 3.033848 1.424784 0.000000 6 C 3.729287 5.033201 3.863071 2.442674 1.391494 7 H 4.268479 5.446802 4.384957 3.434549 2.159991 8 C 4.596467 5.999262 4.486042 2.790060 2.407335 9 H 5.566185 6.966152 5.325140 3.878800 3.392328 10 C 4.596194 5.999011 4.485493 2.407317 2.790098 11 H 5.565732 6.965719 5.324235 3.392310 3.878826 12 C 3.728729 5.032699 3.861999 1.391479 2.442702 13 H 4.267576 5.445938 4.383245 2.159970 3.434564 14 C 1.807490 2.699765 2.705467 1.496066 2.423203 15 H 2.486243 3.193256 3.028030 2.185096 3.364132 16 H 2.442684 2.884969 3.632507 2.178573 2.934126 17 C 1.807595 2.699938 2.705702 2.423131 1.496084 18 H 2.442711 2.885004 3.632644 2.934332 2.178587 19 H 2.486333 3.193535 3.028297 3.363951 2.185068 6 7 8 9 10 6 C 0.000000 7 H 1.087969 0.000000 8 C 1.403665 2.166693 0.000000 9 H 2.158444 2.487380 1.089564 0.000000 10 C 2.433114 3.417946 1.396228 2.157218 0.000000 11 H 3.417929 4.314228 2.157230 2.482735 1.089563 12 C 2.828846 3.916795 2.433085 3.417901 1.403653 13 H 3.916798 5.004733 3.417933 4.314217 2.166694 14 C 3.719139 4.572424 4.246543 5.327722 3.804199 15 H 4.541379 5.469991 4.817847 5.876980 4.098700 16 H 4.274690 5.052842 4.908360 5.993171 4.506322 17 C 2.572488 2.853734 3.804228 4.696023 4.246446 18 H 3.256259 3.458506 4.506352 5.402517 4.908590 19 H 2.762952 2.634305 4.098660 4.810066 4.817557 11 12 13 14 15 11 H 0.000000 12 C 2.158437 0.000000 13 H 2.487392 1.087971 0.000000 14 C 4.695952 2.572344 2.853446 0.000000 15 H 4.810028 2.762756 2.633749 1.100668 0.000000 16 H 5.402554 3.256350 3.458741 1.106012 1.743991 17 C 5.327567 3.718999 4.572213 2.550210 3.594638 18 H 5.993430 4.275001 5.053210 2.852847 3.936090 19 H 5.876580 4.541043 5.469547 3.594601 4.591709 16 17 18 19 16 H 0.000000 17 C 2.852761 0.000000 18 H 2.711633 1.106008 0.000000 19 H 3.936025 1.100664 1.744001 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680510 0.7482923 0.6793636 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7805532416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000194 -0.000001 0.000597 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813971986779E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-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 16 0.001126743 0.000005555 -0.006072991 2 8 -0.000556889 0.000019596 -0.006221772 3 8 -0.002088995 0.000017906 -0.003617829 4 6 0.001560042 -0.000141041 0.004692052 5 6 0.001566629 0.000119541 0.004696377 6 6 0.000205369 0.000189618 0.000155627 7 1 -0.000020993 0.000012749 -0.000077247 8 6 -0.001252121 -0.000036854 -0.003344939 9 1 -0.000220663 -0.000011820 -0.000536606 10 6 -0.001262473 0.000046249 -0.003350515 11 1 -0.000222249 0.000013635 -0.000537461 12 6 0.000186607 -0.000194957 0.000143730 13 1 -0.000023941 -0.000013046 -0.000079073 14 6 0.000652417 -0.002701705 0.005428415 15 1 -0.000008612 0.000065276 0.001086215 16 1 -0.000144690 -0.000937616 0.000554697 17 6 0.000656771 0.002679571 0.005437613 18 1 -0.000144613 0.000935955 0.000557128 19 1 -0.000008338 -0.000068614 0.001086577 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221772 RMS 0.002091079 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 = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005774316 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 5.61689 # 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 16 0 1.623022 0.000096 0.152696 2 8 0 3.010404 0.000679 -0.239466 3 8 0 1.348914 -0.001611 1.572085 4 6 0 -0.691592 -0.712127 -0.535114 5 6 0 -0.691921 0.713113 -0.533916 6 6 0 -1.817998 1.414669 -0.115983 7 1 0 -1.826552 2.502589 -0.115379 8 6 0 -2.919370 0.697164 0.376528 9 1 0 -3.774120 1.239781 0.779210 10 6 0 -2.918867 -0.698830 0.375760 11 1 0 -3.773155 -1.242524 0.777966 12 6 0 -1.817099 -1.414962 -0.117834 13 1 0 -1.824916 -2.502891 -0.118636 14 6 0 0.682409 -1.280116 -0.701350 15 1 0 0.793085 -2.295371 -0.289143 16 1 0 0.982586 -1.378531 -1.760975 17 6 0 0.681951 1.281900 -0.698625 18 1 0 0.982299 1.382785 -1.757968 19 1 0 0.792171 2.296266 -0.284119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441742 0.000000 3 O 1.445615 2.458103 0.000000 4 C 2.517496 3.781571 3.018077 0.000000 5 C 2.517696 3.781728 3.018456 1.425241 0.000000 6 C 3.730124 5.032701 3.858077 2.442893 1.391006 7 H 4.270117 5.447118 4.382024 3.434926 2.159811 8 C 4.601014 6.002229 4.487303 2.789298 2.406386 9 H 5.573014 6.971574 5.330589 3.878063 3.391405 10 C 4.600762 6.002005 4.486788 2.406371 2.789334 11 H 5.572594 6.971183 5.329736 3.391391 3.878087 12 C 3.729612 5.032258 3.857075 1.390994 2.442919 13 H 4.269290 5.446354 4.380426 2.159794 3.434940 14 C 1.803632 2.696911 2.692082 1.496036 2.426886 15 H 2.480561 3.192306 3.005737 2.184360 3.363946 16 H 2.443954 2.886045 3.624831 2.179381 2.946969 17 C 1.803715 2.697044 2.692279 2.426830 1.496052 18 H 2.443971 2.886048 3.624942 2.947192 2.179398 19 H 2.480629 3.192534 3.005943 3.363775 2.184331 6 7 8 9 10 6 C 0.000000 7 H 1.087954 0.000000 8 C 1.403710 2.166976 0.000000 9 H 2.158325 2.487568 1.089580 0.000000 10 C 2.433229 3.418107 1.395994 2.156953 0.000000 11 H 3.417962 4.314303 2.156964 2.482306 1.089579 12 C 2.829632 3.917564 2.433202 3.417935 1.403700 13 H 3.917567 5.005481 3.418094 4.314292 2.166977 14 C 3.722439 4.576800 4.247854 5.329408 3.803583 15 H 4.540059 5.469288 4.814634 5.873503 4.095073 16 H 4.283835 5.065801 4.909449 5.994527 4.499885 17 C 2.570379 2.850061 3.803602 4.694927 4.247763 18 H 3.246351 3.441177 4.499908 5.392703 4.909685 19 H 2.760157 2.632252 4.095012 4.806022 4.814338 11 12 13 14 15 11 H 0.000000 12 C 2.158321 0.000000 13 H 2.487580 1.087957 0.000000 14 C 4.694874 2.570256 2.849809 0.000000 15 H 4.806013 2.759987 2.631742 1.101321 0.000000 16 H 5.392754 3.246456 3.441443 1.105712 1.744361 17 C 5.329261 3.722316 4.576616 2.562017 3.602346 18 H 5.994794 4.284163 5.066196 2.880523 3.965108 19 H 5.873097 4.539731 5.468860 3.602310 4.591640 16 17 18 19 16 H 0.000000 17 C 2.880428 0.000000 18 H 2.761318 1.105709 0.000000 19 H 3.965035 1.101318 1.744370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763070 0.7492101 0.6784713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8751991865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000256 -0.000001 0.000565 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824729440934E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-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 16 0.001868386 0.000003990 -0.004550248 2 8 -0.000216564 0.000016772 -0.005856437 3 8 -0.000837815 0.000014772 -0.002618211 4 6 0.001134732 -0.000106161 0.004008269 5 6 0.001139724 0.000087548 0.004011326 6 6 -0.000000838 0.000098767 0.000282286 7 1 -0.000019552 0.000006435 -0.000026607 8 6 -0.001463482 -0.000023086 -0.003209768 9 1 -0.000228865 -0.000010730 -0.000522330 10 6 -0.001472618 0.000031816 -0.003216059 11 1 -0.000230280 0.000012389 -0.000523344 12 6 -0.000016949 -0.000103338 0.000270652 13 1 -0.000022127 -0.000006712 -0.000028390 14 6 0.000352504 -0.002253935 0.004604470 15 1 -0.000029572 0.000068115 0.000892818 16 1 -0.000140916 -0.000766288 0.000488641 17 6 0.000354702 0.002235697 0.004609685 18 1 -0.000141015 0.000764776 0.000490436 19 1 -0.000029455 -0.000070827 0.000892810 ------------------------------------------------------------------- Cartesian Forces: Max 0.005856437 RMS 0.001790433 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 = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006348807 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 5.86097 # 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 16 0 1.625232 0.000099 0.148540 2 8 0 3.010177 0.000712 -0.251474 3 8 0 1.348484 -0.001582 1.567407 4 6 0 -0.688878 -0.712337 -0.524607 5 6 0 -0.689194 0.713274 -0.523401 6 6 0 -1.818261 1.414905 -0.115092 7 1 0 -1.827259 2.502817 -0.115599 8 6 0 -2.923785 0.697070 0.367631 9 1 0 -3.782378 1.239644 0.762138 10 6 0 -2.923306 -0.698713 0.366845 11 1 0 -3.781460 -1.242336 0.760859 12 6 0 -1.817404 -1.415210 -0.116976 13 1 0 -1.825704 -2.503129 -0.118915 14 6 0 0.683068 -1.285650 -0.689175 15 1 0 0.792079 -2.295091 -0.261019 16 1 0 0.978621 -1.401789 -1.748001 17 6 0 0.682614 1.287387 -0.686441 18 1 0 0.978330 1.405998 -1.744945 19 1 0 0.791167 2.295903 -0.255996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441557 0.000000 3 O 1.445606 2.463648 0.000000 4 C 2.513125 3.777042 3.005418 0.000000 5 C 2.513303 3.777173 3.005766 1.425612 0.000000 6 C 3.732133 5.033126 3.855582 2.443024 1.390609 7 H 4.272360 5.447915 4.380624 3.435173 2.159620 8 C 4.607311 6.006672 4.492199 2.788785 2.405742 9 H 5.581686 6.978623 5.339929 3.877587 3.390791 10 C 4.607080 6.006474 4.491717 2.405730 2.788817 11 H 5.581299 6.978275 5.339131 3.390780 3.877608 12 C 3.731667 5.032739 3.854651 1.390599 2.443048 13 H 4.271609 5.447250 4.379142 2.159605 3.435187 14 C 1.800719 2.694763 2.680256 1.495996 2.430284 15 H 2.475839 3.192297 2.985450 2.183534 3.363521 16 H 2.445458 2.886836 3.617915 2.180044 2.958842 17 C 1.800786 2.694861 2.680421 2.430242 1.496010 18 H 2.445469 2.886813 3.618007 2.959080 2.180063 19 H 2.475889 3.192480 2.985605 3.363360 2.183503 6 7 8 9 10 6 C 0.000000 7 H 1.087949 0.000000 8 C 1.403743 2.167165 0.000000 9 H 2.158242 2.487674 1.089589 0.000000 10 C 2.433263 3.418167 1.395783 2.156731 0.000000 11 H 3.417949 4.314308 2.156741 2.481981 1.089589 12 C 2.830116 3.918040 2.433238 3.417925 1.403734 13 H 3.918043 5.005947 3.418154 4.314298 2.167166 14 C 3.725481 4.580743 4.249400 5.331381 3.803367 15 H 4.538638 5.468272 4.812055 5.870848 4.092276 16 H 4.292168 5.077760 4.910181 5.995421 4.493542 17 C 2.568477 2.846506 3.803374 4.694339 4.249313 18 H 3.236884 3.424779 4.493557 5.383073 4.910420 19 H 2.757739 2.630338 4.092193 4.803082 4.811752 11 12 13 14 15 11 H 0.000000 12 C 2.158239 0.000000 13 H 2.487686 1.087952 0.000000 14 C 4.694303 2.568376 2.846294 0.000000 15 H 4.803102 2.757597 2.629879 1.101895 0.000000 16 H 5.383138 3.237001 3.425071 1.105420 1.744678 17 C 5.331242 3.725374 4.580584 2.573038 3.609309 18 H 5.995693 4.292508 5.078174 2.906338 3.991840 19 H 5.870439 4.538318 5.467861 3.609272 4.590996 16 17 18 19 16 H 0.000000 17 C 2.906234 0.000000 18 H 2.807789 1.105417 0.000000 19 H 3.991759 1.101894 1.744685 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842313 0.7495591 0.6772273 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9302147713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000306 -0.000001 0.000527 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834019845096E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.20D-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 16 0.002234892 0.000003293 -0.003378896 2 8 -0.000039962 0.000014068 -0.005432136 3 8 0.000387632 0.000012097 -0.001800614 4 6 0.000776776 -0.000080770 0.003443429 5 6 0.000780519 0.000064936 0.003445621 6 6 -0.000186543 0.000033001 0.000341729 7 1 -0.000022019 0.000002002 0.000009596 8 6 -0.001617822 -0.000014020 -0.003073677 9 1 -0.000229560 -0.000009655 -0.000502330 10 6 -0.001625779 0.000021949 -0.003080447 11 1 -0.000230792 0.000011138 -0.000503466 12 6 -0.000200104 -0.000036808 0.000330553 13 1 -0.000024209 -0.000002265 0.000007887 14 6 0.000163898 -0.001774459 0.003938722 15 1 -0.000033887 0.000070270 0.000729855 16 1 -0.000131970 -0.000609578 0.000426310 17 6 0.000164914 0.001759095 0.003940811 18 1 -0.000132163 0.000608129 0.000427531 19 1 -0.000033822 -0.000072424 0.000729523 ------------------------------------------------------------------- Cartesian Forces: Max 0.005432136 RMS 0.001561265 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006618114 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.10500 # 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 16 0 1.628038 0.000103 0.145057 2 8 0 3.010214 0.000743 -0.264125 3 8 0 1.350819 -0.001556 1.563869 4 6 0 -0.686816 -0.712506 -0.514267 5 6 0 -0.687123 0.713397 -0.513055 6 6 0 -1.819101 1.415011 -0.113982 7 1 0 -1.828203 2.502926 -0.114769 8 6 0 -2.929212 0.696984 0.357934 9 1 0 -3.791829 1.239565 0.743566 10 6 0 -2.928756 -0.698603 0.357125 11 1 0 -3.790958 -1.242208 0.742243 12 6 0 -1.818285 -1.415327 -0.115901 13 1 0 -1.826726 -2.503248 -0.118149 14 6 0 0.683315 -1.290511 -0.677262 15 1 0 0.790881 -2.294448 -0.234761 16 1 0 0.974374 -1.422748 -1.735184 17 6 0 0.682864 1.292202 -0.674525 18 1 0 0.974075 1.426909 -1.732090 19 1 0 0.789969 2.295184 -0.229752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441472 0.000000 3 O 1.445642 2.468837 0.000000 4 C 2.510193 3.773503 2.996007 0.000000 5 C 2.510352 3.773611 2.996327 1.425904 0.000000 6 C 3.735215 5.034380 3.856195 2.443077 1.390286 7 H 4.275188 5.449175 4.381374 3.435312 2.159424 8 C 4.615136 6.012361 4.501211 2.788501 2.405381 9 H 5.591908 6.986981 5.353514 3.877348 3.390450 10 C 4.614925 6.012188 4.500763 2.405371 2.788526 11 H 5.591554 6.986676 5.352771 3.390442 3.877365 12 C 3.734793 5.034047 3.855334 1.390278 2.443097 13 H 4.274510 5.448602 4.380005 2.159412 3.435324 14 C 1.798442 2.693042 2.670137 1.495967 2.433251 15 H 2.471853 3.192836 2.967483 2.182717 3.362897 16 H 2.446852 2.887038 3.611821 2.180512 2.969391 17 C 1.798495 2.693112 2.670277 2.433220 1.495978 18 H 2.446860 2.886994 3.611896 2.969638 2.180533 19 H 2.471889 3.192981 2.967599 3.362744 2.182684 6 7 8 9 10 6 C 0.000000 7 H 1.087954 0.000000 8 C 1.403785 2.167278 0.000000 9 H 2.158199 2.487699 1.089594 0.000000 10 C 2.433236 3.418141 1.395587 2.156555 0.000000 11 H 3.417916 4.314268 2.156563 2.481774 1.089593 12 C 2.830338 3.918266 2.433215 3.417896 1.403778 13 H 3.918268 5.006175 3.418130 4.314259 2.167279 14 C 3.728166 4.584134 4.251131 5.333568 3.803600 15 H 4.537254 5.467065 4.810306 5.869208 4.090568 16 H 4.299380 5.088330 4.910436 5.995732 4.487378 17 C 2.566928 2.843350 3.803597 4.694319 4.251048 18 H 3.228041 3.409737 4.487387 5.373808 4.910674 19 H 2.755968 2.628917 4.090468 4.801516 4.810001 11 12 13 14 15 11 H 0.000000 12 C 2.158198 0.000000 13 H 2.487710 1.087956 0.000000 14 C 4.694299 2.566848 2.843175 0.000000 15 H 4.801561 2.755853 2.628509 1.102391 0.000000 16 H 5.373883 3.228169 3.410050 1.105170 1.744935 17 C 5.333437 3.728072 4.583998 2.582714 3.615123 18 H 5.996003 4.299726 5.088755 2.929432 4.015476 19 H 5.868800 4.536942 5.466672 3.615086 4.589635 16 17 18 19 16 H 0.000000 17 C 2.929322 0.000000 18 H 2.849659 1.105167 0.000000 19 H 4.015389 1.102392 1.744941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918875 0.7493304 0.6756620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9480701234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000346 -0.000001 0.000475 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842169462445E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.12D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.02D-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 16 0.002377237 0.000002946 -0.002467028 2 8 0.000029234 0.000011644 -0.005012131 3 8 0.001487062 0.000009909 -0.001136972 4 6 0.000489697 -0.000061583 0.002994026 5 6 0.000492544 0.000048269 0.002995663 6 6 -0.000343635 -0.000009857 0.000348476 7 1 -0.000027407 -0.000001051 0.000030586 8 6 -0.001708502 -0.000007290 -0.002940200 9 1 -0.000224705 -0.000008932 -0.000479962 10 6 -0.001715354 0.000014369 -0.002947155 11 1 -0.000225762 0.000010247 -0.000481166 12 6 -0.000354914 0.000006716 0.000337845 13 1 -0.000029238 0.000000810 0.000028969 14 6 0.000030826 -0.001349649 0.003399492 15 1 -0.000032385 0.000067574 0.000596911 16 1 -0.000121713 -0.000476961 0.000368164 17 6 0.000031277 0.001336536 0.003399253 18 1 -0.000121947 0.000475550 0.000368894 19 1 -0.000032316 -0.000069247 0.000596334 ------------------------------------------------------------------- Cartesian Forces: Max 0.005012131 RMS 0.001396922 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 = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006469076 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24399 NET REACTION COORDINATE UP TO THIS POINT = 6.34900 # 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 16 0 1.631253 0.000107 0.142259 2 8 0 3.010355 0.000771 -0.277135 3 8 0 1.356123 -0.001531 1.561527 4 6 0 -0.685419 -0.712637 -0.504184 5 6 0 -0.685716 0.713484 -0.502966 6 6 0 -1.820530 1.415017 -0.112800 7 1 0 -1.829500 2.502945 -0.113242 8 6 0 -2.935476 0.696907 0.347614 9 1 0 -3.802176 1.239538 0.723910 10 6 0 -2.935043 -0.698502 0.346780 11 1 0 -3.801350 -1.242132 0.722537 12 6 0 -1.819751 -1.415344 -0.114756 13 1 0 -1.828096 -2.503277 -0.116689 14 6 0 0.683186 -1.294583 -0.665749 15 1 0 0.789615 -2.293501 -0.210748 16 1 0 0.969938 -1.441011 -1.722782 17 6 0 0.682736 1.296230 -0.663017 18 1 0 0.969629 1.445117 -1.719665 19 1 0 0.788706 2.294170 -0.205764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441463 0.000000 3 O 1.445690 2.473291 0.000000 4 C 2.508557 3.770842 2.990105 0.000000 5 C 2.508699 3.770929 2.990399 1.426121 0.000000 6 C 3.739228 5.036323 3.860195 2.443066 1.390029 7 H 4.278585 5.450865 4.384683 3.435364 2.159235 8 C 4.624145 6.018956 4.514336 2.788393 2.405240 9 H 5.603271 6.996228 5.371210 3.877290 3.390321 10 C 4.623953 6.018805 4.513922 2.405234 2.788413 11 H 5.602950 6.995962 5.370523 3.390315 3.877301 12 C 3.738848 5.036038 3.859400 1.390022 2.443082 13 H 4.277976 5.450377 4.383422 2.159226 3.435374 14 C 1.796644 2.691594 2.661877 1.495942 2.435719 15 H 2.468523 3.193709 2.952120 2.181962 3.362135 16 H 2.447967 2.886509 3.606651 2.180760 2.978421 17 C 1.796688 2.691641 2.661998 2.435697 1.495952 18 H 2.447971 2.886449 3.606715 2.978671 2.180782 19 H 2.468548 3.193822 2.952207 3.361991 2.181930 6 7 8 9 10 6 C 0.000000 7 H 1.087965 0.000000 8 C 1.403841 2.167336 0.000000 9 H 2.158193 2.487664 1.089594 0.000000 10 C 2.433171 3.418057 1.395410 2.156420 0.000000 11 H 3.417876 4.314200 2.156427 2.481671 1.089593 12 C 2.830362 3.918302 2.433153 3.417860 1.403835 13 H 3.918303 5.006223 3.418047 4.314193 2.167336 14 C 3.730453 4.586946 4.252959 5.335859 3.804223 15 H 4.536029 5.465818 4.809429 5.868602 4.089980 16 H 4.305305 5.097280 4.910142 5.995391 4.481438 17 C 2.565773 2.840729 3.804211 4.694807 4.252878 18 H 3.219924 3.396280 4.481441 5.365021 4.910373 19 H 2.754934 2.628145 4.089866 4.801326 4.809126 11 12 13 14 15 11 H 0.000000 12 C 2.158192 0.000000 13 H 2.487673 1.087967 0.000000 14 C 4.694801 2.565711 2.840589 0.000000 15 H 4.801391 2.754844 2.627787 1.102810 0.000000 16 H 5.365102 3.220058 3.396607 1.104983 1.745137 17 C 5.335735 3.730371 4.586830 2.590815 3.619688 18 H 5.995657 4.305649 5.097707 2.949364 4.035654 19 H 5.868201 4.535727 5.465444 3.619650 4.587673 16 17 18 19 16 H 0.000000 17 C 2.949251 0.000000 18 H 2.886130 1.104980 0.000000 19 H 4.035563 1.102812 1.745142 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991890 0.7485643 0.6738314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9317651263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000378 -0.000001 0.000410 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849486761143E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-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 16 0.002393412 0.000002664 -0.001762194 2 8 0.000032187 0.000009590 -0.004637780 3 8 0.002394105 0.000008213 -0.000617928 4 6 0.000269473 -0.000046515 0.002645117 5 6 0.000271671 0.000035371 0.002646441 6 6 -0.000468202 -0.000034548 0.000318493 7 1 -0.000034119 -0.000003030 0.000039041 8 6 -0.001742700 -0.000002035 -0.002811446 9 1 -0.000216398 -0.000008472 -0.000456967 10 6 -0.001748592 0.000008283 -0.002818332 11 1 -0.000217286 0.000009642 -0.000458182 12 6 -0.000477563 0.000031988 0.000308467 13 1 -0.000035636 0.000002805 0.000037522 14 6 -0.000068525 -0.001009059 0.002975111 15 1 -0.000029819 0.000060876 0.000493077 16 1 -0.000111866 -0.000371766 0.000316811 17 6 -0.000068317 0.000997750 0.002973255 18 1 -0.000112106 0.000370400 0.000317161 19 1 -0.000029720 -0.000062156 0.000492332 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637780 RMS 0.001287081 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 = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005930206 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 6.59301 # 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 16 0 1.634706 0.000111 0.140119 2 8 0 3.010469 0.000797 -0.290259 3 8 0 1.364208 -0.001509 1.560318 4 6 0 -0.684633 -0.712730 -0.494435 5 6 0 -0.684923 0.713538 -0.493213 6 6 0 -1.822492 1.414960 -0.111682 7 1 0 -1.831206 2.502904 -0.111412 8 6 0 -2.942324 0.696840 0.336904 9 1 0 -3.813051 1.239548 0.703660 10 6 0 -2.941911 -0.698412 0.336043 11 1 0 -3.812268 -1.242096 0.702233 12 6 0 -1.821747 -1.415296 -0.113676 13 1 0 -1.829867 -2.503245 -0.114926 14 6 0 0.682719 -1.297883 -0.654727 15 1 0 0.788322 -2.292350 -0.189068 16 1 0 0.965407 -1.456562 -1.710962 17 6 0 0.682270 1.299489 -0.652004 18 1 0 0.965088 1.460610 -1.707832 19 1 0 0.787417 2.292962 -0.184119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441510 0.000000 3 O 1.445731 2.476856 0.000000 4 C 2.508014 3.768897 2.987574 0.000000 5 C 2.508141 3.768968 2.987846 1.426269 0.000000 6 C 3.743985 5.038776 3.867432 2.443008 1.389828 7 H 4.282498 5.452921 4.390608 3.435352 2.159066 8 C 4.633935 6.026073 4.531076 2.788401 2.405250 9 H 5.615322 7.005912 5.392411 3.877347 3.390335 10 C 4.633762 6.025943 4.530694 2.405246 2.788416 11 H 5.615031 7.005681 5.391778 3.390331 3.877355 12 C 3.743642 5.038533 3.866699 1.389822 2.443021 13 H 4.281951 5.452506 4.389447 2.159058 3.435359 14 C 1.795229 2.690321 2.655454 1.495911 2.437694 15 H 2.465788 3.194793 2.939379 2.181294 3.361298 16 H 2.448746 2.885233 3.602429 2.180792 2.985940 17 C 1.795265 2.690348 2.655561 2.437679 1.495918 18 H 2.448748 2.885161 3.602484 2.986187 2.180814 19 H 2.465805 3.194879 2.939446 3.361162 2.181261 6 7 8 9 10 6 C 0.000000 7 H 1.087979 0.000000 8 C 1.403905 2.167357 0.000000 9 H 2.158212 2.487593 1.089591 0.000000 10 C 2.433084 3.417939 1.395253 2.156320 0.000000 11 H 3.417837 4.314122 2.156326 2.481644 1.089590 12 C 2.830256 3.918212 2.433070 3.417824 1.403900 13 H 3.918213 5.006151 3.417931 4.314116 2.167357 14 C 3.732359 4.589226 4.254784 5.338138 3.805120 15 H 4.535029 5.464652 4.809326 5.868892 4.090357 16 H 4.309956 5.104604 4.909303 5.994420 4.475730 17 C 2.564979 2.838664 3.805103 4.695672 4.254708 18 H 3.212535 3.384405 4.475729 5.356750 4.909526 19 H 2.754589 2.628031 4.090236 4.802305 4.809031 11 12 13 14 15 11 H 0.000000 12 C 2.158211 0.000000 13 H 2.487601 1.087981 0.000000 14 C 4.695675 2.564932 2.838551 0.000000 15 H 4.802382 2.754518 2.627715 1.103157 0.000000 16 H 5.356835 3.212671 3.384736 1.104864 1.745298 17 C 5.338022 3.732286 4.589126 2.597374 3.623102 18 H 5.994677 4.310292 5.105024 2.966150 4.052481 19 H 5.868505 4.534740 5.464299 3.623065 4.585315 16 17 18 19 16 H 0.000000 17 C 2.966037 0.000000 18 H 2.917174 1.104861 0.000000 19 H 4.052389 1.103159 1.745301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060321 0.7473485 0.6718095 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8863211888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000400 -0.000001 0.000341 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856227327148E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-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 16 0.002344416 0.000002389 -0.001226244 2 8 -0.000002120 0.000007919 -0.004326854 3 8 0.003086321 0.000006953 -0.000232501 4 6 0.000107120 -0.000034588 0.002376593 5 6 0.000108874 0.000025227 0.002377739 6 6 -0.000560379 -0.000046885 0.000267362 7 1 -0.000040675 -0.000004139 0.000039076 8 6 -0.001734547 0.000001856 -0.002689191 9 1 -0.000206444 -0.000008076 -0.000434298 10 6 -0.001739607 0.000003659 -0.002695823 11 1 -0.000207188 0.000009117 -0.000435481 12 6 -0.000568175 0.000044793 0.000257950 13 1 -0.000041931 0.000003937 0.000037651 14 6 -0.000141997 -0.000752878 0.002653593 15 1 -0.000027830 0.000052985 0.000415386 16 1 -0.000103027 -0.000292685 0.000274853 17 6 -0.000141852 0.000743012 0.002650702 18 1 -0.000103259 0.000291381 0.000274938 19 1 -0.000027701 -0.000053975 0.000414550 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326854 RMS 0.001216360 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 = 0.000000033 at pt 35 Maximum DWI gradient std dev = 0.005220233 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 6.83711 # 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 16 0 1.638268 0.000114 0.138557 2 8 0 3.010462 0.000819 -0.303340 3 8 0 1.374623 -0.001489 1.560068 4 6 0 -0.684362 -0.712791 -0.485059 5 6 0 -0.684646 0.713564 -0.483832 6 6 0 -1.824893 1.414865 -0.110728 7 1 0 -1.833311 2.502827 -0.109597 8 6 0 -2.949503 0.696784 0.326016 9 1 0 -3.824122 1.239581 0.683238 10 6 0 -2.949109 -0.698334 0.325129 11 1 0 -3.823378 -1.242086 0.681756 12 6 0 -1.824179 -1.415209 -0.112759 13 1 0 -1.832030 -2.503176 -0.113179 14 6 0 0.681972 -1.300517 -0.644187 15 1 0 0.787002 -2.291083 -0.169490 16 1 0 0.960870 -1.469721 -1.699738 17 6 0 0.681523 1.302084 -0.641478 18 1 0 0.960539 1.473709 -1.696604 19 1 0 0.786103 2.291645 -0.164584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441593 0.000000 3 O 1.445753 2.479570 0.000000 4 C 2.508334 3.767490 2.987961 0.000000 5 C 2.508448 3.767547 2.988213 1.426355 0.000000 6 C 3.749286 5.041556 3.877437 2.442919 1.389674 7 H 4.286841 5.455246 4.398888 3.435295 2.158922 8 C 4.644150 6.033377 4.550662 2.788477 2.405350 9 H 5.627669 7.015655 5.416275 3.877469 3.390436 10 C 4.643993 6.033265 4.550311 2.405347 2.788488 11 H 5.627406 7.015455 5.415693 3.390433 3.877473 12 C 3.748978 5.041350 3.876762 1.389669 2.442929 13 H 4.286351 5.454896 4.397820 2.158916 3.435300 14 C 1.794110 2.689148 2.650656 1.495865 2.439237 15 H 2.463561 3.196014 2.928977 2.180711 3.360426 16 H 2.449207 2.883269 3.599060 2.180637 2.992137 17 C 1.794141 2.689160 2.650753 2.439227 1.495870 18 H 2.449207 2.883188 3.599109 2.992377 2.180659 19 H 2.463573 3.196077 2.929034 3.360298 2.180679 6 7 8 9 10 6 C 0.000000 7 H 1.087994 0.000000 8 C 1.403971 2.167356 0.000000 9 H 2.158245 2.487510 1.089585 0.000000 10 C 2.432991 3.417810 1.395118 2.156248 0.000000 11 H 3.417801 4.314044 2.156252 2.481667 1.089585 12 C 2.830075 3.918047 2.432980 3.417791 1.403967 13 H 3.918049 5.006004 3.417803 4.314040 2.167357 14 C 3.733932 4.591062 4.256537 5.340322 3.806172 15 H 4.534259 5.463625 4.809817 5.869855 4.091457 16 H 4.313498 5.110492 4.907997 5.992916 4.470242 17 C 2.564476 2.837088 3.806151 4.696767 4.256465 18 H 3.205791 3.373910 4.470238 5.348967 4.908210 19 H 2.754804 2.628488 4.091334 4.804146 4.809532 11 12 13 14 15 11 H 0.000000 12 C 2.158246 0.000000 13 H 2.487516 1.087996 0.000000 14 C 4.696777 2.564441 2.836999 0.000000 15 H 4.804229 2.754748 2.628209 1.103444 0.000000 16 H 5.349052 3.205927 3.374239 1.104809 1.745429 17 C 5.340214 3.733868 4.590976 2.602603 3.625569 18 H 5.993163 4.313822 5.110899 2.980186 4.066429 19 H 5.869485 4.533985 5.463293 3.625533 4.582730 16 17 18 19 16 H 0.000000 17 C 2.980076 0.000000 18 H 2.943431 1.104806 0.000000 19 H 4.066339 1.103447 1.745432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123714 0.7457935 0.6696693 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8181305834 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000413 -0.000001 0.000280 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862573021310E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002265797 0.000002115 -0.000826068 2 8 -0.000055195 0.000006589 -0.004078144 3 8 0.003578746 0.000006045 0.000039609 4 6 -0.000008671 -0.000025191 0.002168269 5 6 -0.000007230 0.000017236 0.002169297 6 6 -0.000623750 -0.000052016 0.000207947 7 1 -0.000046167 -0.000004631 0.000034474 8 6 -0.001698266 0.000004684 -0.002574857 9 1 -0.000196003 -0.000007630 -0.000412604 10 6 -0.001702615 0.000000224 -0.002581133 11 1 -0.000196628 0.000008561 -0.000413727 12 6 -0.000630298 0.000050298 0.000199136 13 1 -0.000047214 0.000004455 0.000033142 14 6 -0.000194241 -0.000568513 0.002417328 15 1 -0.000026742 0.000046114 0.000359151 16 1 -0.000095312 -0.000235612 0.000243057 17 6 -0.000194089 0.000559793 0.002413876 18 1 -0.000095531 0.000234378 0.000242972 19 1 -0.000026591 -0.000046899 0.000358276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078144 RMS 0.001169308 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 = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004580641 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 7.08129 # 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 16 0 1.641854 0.000117 0.137474 2 8 0 3.010276 0.000839 -0.316315 3 8 0 1.386841 -0.001471 1.560561 4 6 0 -0.684495 -0.712823 -0.476046 5 6 0 -0.684775 0.713564 -0.474815 6 6 0 -1.827628 1.414751 -0.109987 7 1 0 -1.835761 2.502728 -0.107995 8 6 0 -2.956819 0.696737 0.315096 9 1 0 -3.835152 1.239627 0.662922 10 6 0 -2.956443 -0.698268 0.314182 11 1 0 -3.834443 -1.242093 0.661385 12 6 0 -1.826941 -1.415101 -0.112055 13 1 0 -1.834532 -2.503085 -0.111644 14 6 0 0.681006 -1.302626 -0.634047 15 1 0 0.785642 -2.289749 -0.151595 16 1 0 0.956392 -1.480979 -1.689012 17 6 0 0.680558 1.304158 -0.631353 18 1 0 0.956049 1.484908 -1.685880 19 1 0 0.784750 2.290268 -0.146734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441702 0.000000 3 O 1.445756 2.481575 0.000000 4 C 2.509301 3.766452 2.990690 0.000000 5 C 2.509403 3.766497 2.990923 1.426387 0.000000 6 C 3.754961 5.044506 3.889631 2.442810 1.389560 7 H 4.291517 5.457740 4.409110 3.435206 2.158804 8 C 4.654527 6.040627 4.572314 2.788587 2.405499 9 H 5.640041 7.025196 5.441993 3.877621 3.390584 10 C 4.654385 6.040530 4.571991 2.405497 2.788595 11 H 5.639805 7.025023 5.441458 3.390582 3.877623 12 C 3.754683 5.044331 3.889009 1.389556 2.442817 13 H 4.291077 5.457443 4.408127 2.158799 3.435210 14 C 1.793214 2.688024 2.647171 1.495803 2.440438 15 H 2.461736 3.197330 2.920468 2.180199 3.359536 16 H 2.449399 2.880716 3.596381 2.180335 2.997286 17 C 1.793239 2.688024 2.647261 2.440431 1.495807 18 H 2.449399 2.880628 3.596427 2.997516 2.180356 19 H 2.461745 3.197375 2.920519 3.359417 2.180168 6 7 8 9 10 6 C 0.000000 7 H 1.088009 0.000000 8 C 1.404033 2.167343 0.000000 9 H 2.158288 2.487428 1.089578 0.000000 10 C 2.432897 3.417680 1.395006 2.156197 0.000000 11 H 3.417768 4.313972 2.156201 2.481720 1.089578 12 C 2.829853 3.917841 2.432888 3.417760 1.404031 13 H 3.917843 5.005815 3.417675 4.313969 2.167343 14 C 3.735241 4.592556 4.258180 5.342365 3.807285 15 H 4.533677 5.462736 4.810708 5.871257 4.093038 16 H 4.316172 5.115238 4.906334 5.991008 4.464941 17 C 2.564187 2.835901 3.807261 4.697973 4.258113 18 H 3.199566 3.364503 4.464936 5.341595 4.906536 19 H 2.755431 2.629395 4.092916 4.806546 4.810438 11 12 13 14 15 11 H 0.000000 12 C 2.158288 0.000000 13 H 2.487433 1.088010 0.000000 14 C 4.697988 2.564161 2.835830 0.000000 15 H 4.806631 2.755388 2.629148 1.103684 0.000000 16 H 5.341679 3.199699 3.364824 1.104807 1.745541 17 C 5.342266 3.735183 4.592480 2.606786 3.627310 18 H 5.991244 4.316481 5.115628 2.992048 4.078125 19 H 5.870909 4.533420 5.462426 3.627275 4.580019 16 17 18 19 16 H 0.000000 17 C 2.991942 0.000000 18 H 2.965889 1.104804 0.000000 19 H 4.078037 1.103687 1.745543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182238 0.7440034 0.6674685 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7334694448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000418 -0.000001 0.000231 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868637080774E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-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 16 0.002175916 0.000001861 -0.000531438 2 8 -0.000116306 0.000005543 -0.003880603 3 8 0.003906240 0.000005388 0.000222778 4 6 -0.000089223 -0.000017908 0.002003432 5 6 -0.000087999 0.000011051 0.002004395 6 6 -0.000663492 -0.000053514 0.000148784 7 1 -0.000050262 -0.000004761 0.000027918 8 6 -0.001644930 0.000006702 -0.002469066 9 1 -0.000185607 -0.000007137 -0.000392334 10 6 -0.001648688 -0.000002280 -0.002474933 11 1 -0.000186136 0.000007978 -0.000393384 12 6 -0.000669037 0.000052092 0.000140560 13 1 -0.000051143 0.000004612 0.000026676 14 6 -0.000229724 -0.000439759 0.002246391 15 1 -0.000026415 0.000041070 0.000319314 16 1 -0.000088592 -0.000195579 0.000220273 17 6 -0.000229554 0.000431943 0.002242699 18 1 -0.000088796 0.000194418 0.000220095 19 1 -0.000026250 -0.000041719 0.000318442 ------------------------------------------------------------------- Cartesian Forces: Max 0.003906240 RMS 0.001134540 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 = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004115301 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.32555 # 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 16 0 1.645416 0.000120 0.136768 2 8 0 3.009879 0.000856 -0.329181 3 8 0 1.400394 -0.001453 1.561594 4 6 0 -0.684933 -0.712832 -0.467363 5 6 0 -0.685207 0.713545 -0.466127 6 6 0 -1.830605 1.414626 -0.109472 7 1 0 -1.838488 2.502617 -0.106699 8 6 0 -2.964144 0.696701 0.304223 9 1 0 -3.845997 1.239681 0.642855 10 6 0 -2.963783 -0.698212 0.303284 11 1 0 -3.845320 -1.242110 0.641266 12 6 0 -1.829941 -1.414983 -0.111576 13 1 0 -1.837303 -2.502981 -0.110411 14 6 0 0.679877 -1.304350 -0.624196 15 1 0 0.784226 -2.288369 -0.134923 16 1 0 0.952013 -1.490842 -1.678638 17 6 0 0.679430 1.305848 -0.621520 18 1 0 0.951659 1.494711 -1.675513 19 1 0 0.783343 2.288851 -0.130108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441827 0.000000 3 O 1.445741 2.483038 0.000000 4 C 2.510737 3.765644 2.995215 0.000000 5 C 2.510829 3.765679 2.995431 1.426377 0.000000 6 C 3.760876 5.047504 3.903472 2.442689 1.389480 7 H 4.296436 5.460309 4.420852 3.435095 2.158709 8 C 4.664902 6.047673 4.595388 2.788715 2.405675 9 H 5.652279 7.034385 5.468923 3.877785 3.390760 10 C 4.664774 6.047590 4.595090 2.405674 2.788720 11 H 5.652065 7.034237 5.468432 3.390759 3.877785 12 C 3.760625 5.047357 3.902900 1.389477 2.442694 13 H 4.296039 5.460058 4.419946 2.158705 3.435098 14 C 1.792477 2.686913 2.644686 1.495726 2.441381 15 H 2.460213 3.198722 2.913386 2.179739 3.358634 16 H 2.449382 2.877674 3.594221 2.179926 3.001665 17 C 1.792499 2.686904 2.644770 2.441376 1.495729 18 H 2.449380 2.877583 3.594264 3.001883 2.179946 19 H 2.460220 3.198752 2.913435 3.358522 2.179710 6 7 8 9 10 6 C 0.000000 7 H 1.088023 0.000000 8 C 1.404090 2.167323 0.000000 9 H 2.158334 2.487354 1.089571 0.000000 10 C 2.432806 3.417555 1.394913 2.156164 0.000000 11 H 3.417738 4.313908 2.156167 2.481792 1.089571 12 C 2.829610 3.917612 2.432799 3.417731 1.404089 13 H 3.917613 5.005600 3.417551 4.313906 2.167323 14 C 3.736348 4.593797 4.259701 5.344254 3.808396 15 H 4.533229 5.461958 4.811836 5.872908 4.094899 16 H 4.318216 5.119141 4.904423 5.988822 4.459790 17 C 2.564040 2.834998 3.808371 4.699204 4.259639 18 H 3.193727 3.355887 4.459785 5.334545 4.904613 19 H 2.756341 2.630635 4.094782 4.809264 4.811582 11 12 13 14 15 11 H 0.000000 12 C 2.158335 0.000000 13 H 2.487357 1.088024 0.000000 14 C 4.699221 2.564022 2.834941 0.000000 15 H 4.809348 2.756306 2.630414 1.103889 0.000000 16 H 5.334625 3.193855 3.356195 1.104846 1.745640 17 C 5.344164 3.736296 4.593731 2.610199 3.628520 18 H 5.989045 4.318509 5.119512 3.002312 4.088172 19 H 5.872582 4.532988 5.461669 3.628487 4.577223 16 17 18 19 16 H 0.000000 17 C 3.002211 0.000000 18 H 2.985555 1.104844 0.000000 19 H 4.088089 1.103892 1.745641 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236406 0.7420620 0.6652472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6375539470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000419 -0.000001 0.000196 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874483676039E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002083279 0.000001624 -0.000316552 2 8 -0.000179736 0.000004717 -0.003720938 3 8 0.004107336 0.000004909 0.000339804 4 6 -0.000144130 -0.000012353 0.001869697 5 6 -0.000143083 0.000006346 0.001870612 6 6 -0.000684913 -0.000053402 0.000094520 7 1 -0.000052985 -0.000004719 0.000020996 8 6 -0.001582059 0.000008170 -0.002371667 9 1 -0.000175461 -0.000006650 -0.000373694 10 6 -0.001585325 -0.000004133 -0.002377119 11 1 -0.000175911 0.000007417 -0.000374667 12 6 -0.000689656 0.000052221 0.000086867 13 1 -0.000053730 0.000004592 0.000019840 14 6 -0.000252633 -0.000351562 0.002122647 15 1 -0.000026591 0.000037750 0.000291412 16 1 -0.000082672 -0.000168019 0.000204478 17 6 -0.000252446 0.000344466 0.002118942 18 1 -0.000082864 0.000166932 0.000204255 19 1 -0.000026420 -0.000038305 0.000290566 ------------------------------------------------------------------- Cartesian Forces: Max 0.004107336 RMS 0.001105325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003814032 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.56985 # 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 16 0 1.648931 0.000123 0.136352 2 8 0 3.009254 0.000872 -0.341959 3 8 0 1.414914 -0.001437 1.562997 4 6 0 -0.685593 -0.712822 -0.458963 5 6 0 -0.685864 0.713510 -0.457723 6 6 0 -1.833749 1.414495 -0.109174 7 1 0 -1.841426 2.502499 -0.105732 8 6 0 -2.971399 0.696672 0.293430 9 1 0 -3.856586 1.239740 0.623086 10 6 0 -2.971052 -0.698166 0.292466 11 1 0 -3.855937 -1.242133 0.621447 12 6 0 -1.833106 -1.414857 -0.111312 13 1 0 -1.840280 -2.502869 -0.109506 14 6 0 0.678630 -1.305801 -0.614528 15 1 0 0.782743 -2.286950 -0.119072 16 1 0 0.947756 -1.499738 -1.668472 17 6 0 0.678184 1.307268 -0.611869 18 1 0 0.947390 1.503550 -1.665355 19 1 0 0.781868 2.287397 -0.114304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.441964 0.000000 3 O 1.445712 2.484107 0.000000 4 C 2.512508 3.764963 3.001087 0.000000 5 C 2.512591 3.764990 3.001288 1.426332 0.000000 6 C 3.766934 5.050465 3.918524 2.442559 1.389427 7 H 4.301521 5.462878 4.433746 3.434969 2.158635 8 C 4.675180 6.054426 4.619405 2.788849 2.405865 9 H 5.664299 7.043143 5.496605 3.877953 3.390950 10 C 4.675065 6.054355 4.619133 2.405865 2.788853 11 H 5.664106 7.043016 5.496155 3.390949 3.877952 12 C 3.766708 5.050341 3.917998 1.389424 2.442562 13 H 4.301164 5.462667 4.432913 2.158631 3.434971 14 C 1.791855 2.685795 2.642934 1.495637 2.442140 15 H 2.458907 3.200181 2.907330 2.179315 3.357714 16 H 2.449207 2.874237 3.592427 2.179444 3.005510 17 C 1.791874 2.685779 2.643014 2.442137 1.495640 18 H 2.449204 2.874144 3.592468 3.005715 2.179463 19 H 2.458912 3.200200 2.907379 3.357610 2.179288 6 7 8 9 10 6 C 0.000000 7 H 1.088036 0.000000 8 C 1.404140 2.167298 0.000000 9 H 2.158382 2.487289 1.089564 0.000000 10 C 2.432717 3.417437 1.394839 2.156144 0.000000 11 H 3.417708 4.313852 2.156147 2.481874 1.089564 12 C 2.829353 3.917369 2.432711 3.417703 1.404138 13 H 3.917370 5.005370 3.417434 4.313850 2.167298 14 C 3.737305 4.594856 4.261104 5.345994 3.809468 15 H 4.532860 5.461250 4.813080 5.874667 4.096898 16 H 4.319830 5.122459 4.902352 5.986457 4.454756 17 C 2.563983 2.834288 3.809443 4.700406 4.261046 18 H 3.188160 3.347808 4.454751 5.327734 4.902531 19 H 2.757432 2.632111 4.096787 4.812129 4.812843 11 12 13 14 15 11 H 0.000000 12 C 2.158383 0.000000 13 H 2.487292 1.088037 0.000000 14 C 4.700425 2.563969 2.834242 0.000000 15 H 4.812210 2.757403 2.631912 1.104069 0.000000 16 H 5.327810 3.188282 3.348102 1.104915 1.745729 17 C 5.345912 3.737259 4.594799 2.613071 3.629350 18 H 5.986669 4.320106 5.122809 3.011466 4.097071 19 H 5.874364 4.532635 5.460982 3.629319 4.574349 16 17 18 19 16 H 0.000000 17 C 3.011371 0.000000 18 H 3.003289 1.104913 0.000000 19 H 4.096992 1.104072 1.745730 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286825 0.7400305 0.6630307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5343283155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000417 -0.000001 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880147511359E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-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 16 0.001991481 0.000001422 -0.000160712 2 8 -0.000242484 0.000004063 -0.003587548 3 8 0.004215723 0.000004539 0.000409214 4 6 -0.000180801 -0.000008166 0.001758366 5 6 -0.000179880 0.000002823 0.001759233 6 6 -0.000692614 -0.000052671 0.000047103 7 1 -0.000054517 -0.000004606 0.000014524 8 6 -0.001514482 0.000009253 -0.002282018 9 1 -0.000165642 -0.000006206 -0.000356678 10 6 -0.001517324 -0.000005510 -0.002287062 11 1 -0.000166029 0.000006911 -0.000357575 12 6 -0.000696697 0.000051676 0.000039994 13 1 -0.000055156 0.000004501 0.000013450 14 6 -0.000266454 -0.000291827 0.002031598 15 1 -0.000027031 0.000035743 0.000271892 16 1 -0.000077396 -0.000149267 0.000193675 17 6 -0.000266258 0.000285311 0.002028017 18 1 -0.000077576 0.000148249 0.000193438 19 1 -0.000026863 -0.000036237 0.000271089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215723 RMS 0.001078249 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 = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003630764 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 7.81417 # 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 16 0 1.652387 0.000126 0.136156 2 8 0 3.008395 0.000885 -0.354678 3 8 0 1.430131 -0.001421 1.564643 4 6 0 -0.686417 -0.712798 -0.450803 5 6 0 -0.686684 0.713462 -0.449559 6 6 0 -1.837003 1.414361 -0.109074 7 1 0 -1.844515 2.502376 -0.105082 8 6 0 -2.978542 0.696651 0.282725 9 1 0 -3.866885 1.239801 0.603617 10 6 0 -2.978207 -0.698127 0.281738 11 1 0 -3.866262 -1.242160 0.601930 12 6 0 -1.836379 -1.414727 -0.111244 13 1 0 -1.843404 -2.502751 -0.108914 14 6 0 0.677297 -1.307067 -0.604957 15 1 0 0.781185 -2.285485 -0.103725 16 1 0 0.943627 -1.508001 -1.658394 17 6 0 0.676852 1.308504 -0.602315 18 1 0 0.943250 1.511759 -1.655287 19 1 0 0.780318 2.285901 -0.099003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442108 0.000000 3 O 1.445674 2.484897 0.000000 4 C 2.514514 3.764335 3.007964 0.000000 5 C 2.514589 3.764356 3.008150 1.426260 0.000000 6 C 3.773068 5.053327 3.934454 2.442423 1.389397 7 H 4.306712 5.465390 4.447503 3.434830 2.158576 8 C 4.685310 6.060840 4.644030 2.788987 2.406063 9 H 5.676062 7.051434 5.524725 3.878121 3.391149 10 C 4.685206 6.060780 4.643780 2.406062 2.788989 11 H 5.675888 7.051324 5.524312 3.391149 3.878119 12 C 3.772864 5.053222 3.933970 1.389395 2.442426 13 H 4.306391 5.465212 4.446737 2.158574 3.434831 14 C 1.791313 2.684659 2.641710 1.495539 2.442771 15 H 2.457754 3.201708 2.901988 2.178913 3.356772 16 H 2.448917 2.870484 3.590882 2.178914 3.009002 17 C 1.791329 2.684638 2.641787 2.442769 1.495540 18 H 2.448913 2.870391 3.590921 3.009194 2.178932 19 H 2.457758 3.201717 2.902036 3.356675 2.178888 6 7 8 9 10 6 C 0.000000 7 H 1.088048 0.000000 8 C 1.404181 2.167269 0.000000 9 H 2.158430 2.487234 1.089558 0.000000 10 C 2.432630 3.417325 1.394779 2.156135 0.000000 11 H 3.417678 4.313802 2.156138 2.481962 1.089558 12 C 2.829089 3.917116 2.432625 3.417674 1.404180 13 H 3.917117 5.005129 3.417323 4.313800 2.167269 14 C 3.738152 4.595788 4.262397 5.347596 3.810479 15 H 4.532527 5.460578 4.814356 5.876439 4.098941 16 H 4.321168 5.125391 4.900188 5.983990 4.449808 17 C 2.563974 2.833701 3.810455 4.701547 4.262345 18 H 3.182777 3.340074 4.449803 5.321091 4.900356 19 H 2.758633 2.633751 4.098837 4.815029 4.814136 11 12 13 14 15 11 H 0.000000 12 C 2.158430 0.000000 13 H 2.487236 1.088049 0.000000 14 C 4.701566 2.563964 2.833664 0.000000 15 H 4.815105 2.758608 2.633571 1.104232 0.000000 16 H 5.321162 3.182893 3.340352 1.105004 1.745813 17 C 5.347522 3.738111 4.595738 2.615573 3.629909 18 H 5.984188 4.321426 5.125719 3.019885 4.105200 19 H 5.876158 4.532318 5.460330 3.629880 4.571389 16 17 18 19 16 H 0.000000 17 C 3.019797 0.000000 18 H 3.019761 1.105003 0.000000 19 H 4.105127 1.104234 1.745814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334055 0.7379521 0.6608350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4266355194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000412 -0.000001 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885647235908E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-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 16 0.001902019 0.000001244 -0.000048117 2 8 -0.000303059 0.000003538 -0.003471576 3 8 0.004257830 0.000004241 0.000444968 4 6 -0.000204657 -0.000005038 0.001663437 5 6 -0.000203847 0.000000217 0.001664266 6 6 -0.000690308 -0.000051732 0.000006944 7 1 -0.000055088 -0.000004483 0.000008832 8 6 -0.001445159 0.000010094 -0.002199214 9 1 -0.000156206 -0.000005816 -0.000341183 10 6 -0.001447646 -0.000006590 -0.002203868 11 1 -0.000156540 0.000006473 -0.000342008 12 6 -0.000693849 0.000050896 0.000000359 13 1 -0.000055638 0.000004395 0.000007837 14 6 -0.000273802 -0.000251628 0.001962481 15 1 -0.000027580 0.000034674 0.000258087 16 1 -0.000072635 -0.000136545 0.000186272 17 6 -0.000273610 0.000245588 0.001959105 18 1 -0.000072806 0.000135595 0.000186041 19 1 -0.000027417 -0.000035125 0.000257336 ------------------------------------------------------------------- Cartesian Forces: Max 0.004257830 RMS 0.001051794 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 = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003529455 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.05850 # 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 16 0 1.655777 0.000128 0.136127 2 8 0 3.007297 0.000898 -0.367360 3 8 0 1.445849 -0.001406 1.566433 4 6 0 -0.687358 -0.712762 -0.442842 5 6 0 -0.687622 0.713403 -0.441594 6 6 0 -1.840326 1.414224 -0.109148 7 1 0 -1.847708 2.502250 -0.104719 8 6 0 -2.985547 0.696636 0.272104 9 1 0 -3.876886 1.239863 0.584423 10 6 0 -2.985224 -0.698095 0.271095 11 1 0 -3.876285 -1.242190 0.582692 12 6 0 -1.839719 -1.414594 -0.111350 13 1 0 -1.846629 -2.502629 -0.108608 14 6 0 0.675902 -1.308212 -0.595417 15 1 0 0.779550 -2.283970 -0.088650 16 1 0 0.939625 -1.515876 -1.648313 17 6 0 0.675459 1.309620 -0.592790 18 1 0 0.939239 1.519581 -1.645216 19 1 0 0.778692 2.284356 -0.083970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442258 0.000000 3 O 1.445631 2.485495 0.000000 4 C 2.516684 3.763706 3.015590 0.000000 5 C 2.516752 3.763722 3.015762 1.426166 0.000000 6 C 3.779228 5.056047 3.951016 2.442284 1.389387 7 H 4.311964 5.467799 4.461901 3.434682 2.158531 8 C 4.695264 6.066889 4.669028 2.789126 2.406264 9 H 5.687554 7.059242 5.553071 3.878286 3.391353 10 C 4.695170 6.066838 4.668798 2.406264 2.789127 11 H 5.687397 7.059148 5.552693 3.391352 3.878284 12 C 3.779044 5.055959 3.950571 1.389385 2.442286 13 H 4.311674 5.467650 4.461198 2.158529 3.434682 14 C 1.790827 2.683501 2.640862 1.495433 2.443315 15 H 2.456705 3.203304 2.897128 2.178524 3.355803 16 H 2.448544 2.866480 3.589495 2.178355 3.012274 17 C 1.790842 2.683476 2.640935 2.443314 1.495434 18 H 2.448539 2.866388 3.589532 3.012453 2.178372 19 H 2.456709 3.203306 2.897178 3.355712 2.178500 6 7 8 9 10 6 C 0.000000 7 H 1.088060 0.000000 8 C 1.404214 2.167237 0.000000 9 H 2.158476 2.487187 1.089552 0.000000 10 C 2.432543 3.417219 1.394732 2.156135 0.000000 11 H 3.417647 4.313756 2.156137 2.482054 1.089552 12 C 2.828818 3.916857 2.432540 3.417644 1.404213 13 H 3.916858 5.004881 3.417217 4.313755 2.167237 14 C 3.738919 4.596631 4.263592 5.349073 3.811421 15 H 4.532197 5.459913 4.815611 5.878165 4.100968 16 H 4.322342 5.128084 4.897978 5.981470 4.444922 17 C 2.563986 2.833188 3.811398 4.702610 4.263544 18 H 3.177512 3.332543 4.444918 5.314563 4.898136 19 H 2.759895 2.635505 4.100871 4.817896 4.815407 11 12 13 14 15 11 H 0.000000 12 C 2.158476 0.000000 13 H 2.487188 1.088061 0.000000 14 C 4.702628 2.563979 2.833157 0.000000 15 H 4.817967 2.759873 2.635342 1.104382 0.000000 16 H 5.314629 3.177620 3.332805 1.105109 1.745893 17 C 5.349006 3.738883 4.596586 2.617833 3.630273 18 H 5.981657 4.322583 5.128391 3.027843 4.112833 19 H 5.877906 4.532003 5.459683 3.630246 4.568329 16 17 18 19 16 H 0.000000 17 C 3.027761 0.000000 18 H 3.035458 1.105107 0.000000 19 H 4.112764 1.104385 1.745893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378567 0.7358563 0.6586698 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3164808367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000407 -0.000001 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890993219602E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-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 16 0.001815411 0.000001091 0.000033043 2 8 -0.000360584 0.000003117 -0.003366810 3 8 0.004253251 0.000003987 0.000457242 4 6 -0.000219545 -0.000002726 0.001580768 5 6 -0.000218826 -0.000001672 0.001581561 6 6 -0.000680825 -0.000050749 -0.000026369 7 1 -0.000054915 -0.000004363 0.000004021 8 6 -0.001375952 0.000010756 -0.002122320 9 1 -0.000147171 -0.000005487 -0.000327029 10 6 -0.001378134 -0.000007439 -0.002126609 11 1 -0.000147459 0.000006104 -0.000327785 12 6 -0.000683907 0.000050042 -0.000032455 13 1 -0.000055391 0.000004291 0.000003101 14 6 -0.000276623 -0.000224558 0.001907652 15 1 -0.000028120 0.000034240 0.000248077 16 1 -0.000068322 -0.000127876 0.000181111 17 6 -0.000276441 0.000218916 0.001904525 18 1 -0.000068482 0.000126991 0.000180896 19 1 -0.000027964 -0.000034663 0.000247381 ------------------------------------------------------------------- Cartesian Forces: Max 0.004253251 RMS 0.001025387 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003484479 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 8.30285 # 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 16 0 1.659100 0.000130 0.136225 2 8 0 3.005961 0.000909 -0.380022 3 8 0 1.461929 -0.001392 1.568299 4 6 0 -0.688386 -0.712716 -0.435047 5 6 0 -0.688646 0.713337 -0.433795 6 6 0 -1.843686 1.414085 -0.109376 7 1 0 -1.850969 2.502121 -0.104609 8 6 0 -2.992402 0.696626 0.261556 9 1 0 -3.886590 1.239926 0.565473 10 6 0 -2.992089 -0.698069 0.260526 11 1 0 -3.886010 -1.242222 0.563699 12 6 0 -1.843094 -1.414458 -0.111607 13 1 0 -1.849918 -2.502504 -0.108551 14 6 0 0.674463 -1.309278 -0.585861 15 1 0 0.777839 -2.282397 -0.073682 16 1 0 0.935747 -1.523535 -1.638165 17 6 0 0.674020 1.310658 -0.583250 18 1 0 0.935350 1.527189 -1.635076 19 1 0 0.776990 2.282754 -0.069043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442410 0.000000 3 O 1.445584 2.485959 0.000000 4 C 2.518966 3.763042 3.023778 0.000000 5 C 2.519028 3.763053 3.023937 1.426054 0.000000 6 C 3.785379 5.058595 3.968030 2.442143 1.389393 7 H 4.317239 5.470072 4.476773 3.434526 2.158496 8 C 4.705028 6.072561 4.694238 2.789264 2.406467 9 H 5.698774 7.066567 5.581504 3.878448 3.391559 10 C 4.704943 6.072517 4.694029 2.406467 2.789264 11 H 5.698633 7.066487 5.581159 3.391559 3.878446 12 C 3.785214 5.058522 3.967622 1.389391 2.442144 13 H 4.316978 5.469948 4.476128 2.158494 3.434527 14 C 1.790382 2.682320 2.640279 1.495321 2.443800 15 H 2.455730 3.204973 2.892588 2.178141 3.354801 16 H 2.448112 2.862278 3.588202 2.177780 3.015420 17 C 1.790395 2.682293 2.640348 2.443800 1.495322 18 H 2.448107 2.862187 3.588238 3.015586 2.177795 19 H 2.455733 3.204970 2.892637 3.354717 2.178119 6 7 8 9 10 6 C 0.000000 7 H 1.088071 0.000000 8 C 1.404239 2.167201 0.000000 9 H 2.158520 2.487146 1.089547 0.000000 10 C 2.432457 3.417118 1.394695 2.156142 0.000000 11 H 3.417613 4.313714 2.156143 2.482148 1.089547 12 C 2.828543 3.916593 2.432454 3.417611 1.404238 13 H 3.916594 5.004627 3.417116 4.313713 2.167201 14 C 3.739627 4.597409 4.264699 5.350440 3.812289 15 H 4.531848 5.459231 4.816812 5.879811 4.102944 16 H 4.323430 5.130642 4.895754 5.978935 4.440080 17 C 2.564000 2.832711 3.812267 4.703586 4.264656 18 H 3.172317 3.325116 4.440077 5.308110 4.895901 19 H 2.761187 2.637339 4.102854 4.820692 4.816624 11 12 13 14 15 11 H 0.000000 12 C 2.158520 0.000000 13 H 2.487148 1.088072 0.000000 14 C 4.703604 2.563995 2.832686 0.000000 15 H 4.820758 2.761168 2.637190 1.104525 0.000000 16 H 5.308171 3.172418 3.325361 1.105223 1.745971 17 C 5.350379 3.739595 4.597370 2.619937 3.630494 18 H 5.979110 4.323655 5.130928 3.035532 4.120158 19 H 5.879573 4.531669 5.459020 3.630468 4.565153 16 17 18 19 16 H 0.000000 17 C 3.035457 0.000000 18 H 3.050725 1.105222 0.000000 19 H 4.120094 1.104528 1.745971 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420736 0.7337632 0.6565408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2052648219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000401 -0.000001 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896191666805E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-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 16 0.001731855 0.000000956 0.000091381 2 8 -0.000414617 0.000002776 -0.003269050 3 8 0.004216107 0.000003759 0.000453297 4 6 -0.000228170 -0.000001043 0.001507458 5 6 -0.000227531 -0.000003007 0.001508212 6 6 -0.000666290 -0.000049770 -0.000053582 7 1 -0.000054184 -0.000004252 0.000000052 8 6 -0.001307972 0.000011275 -0.002050446 9 1 -0.000138548 -0.000005214 -0.000314035 10 6 -0.001309893 -0.000008111 -0.002054388 11 1 -0.000138797 0.000005797 -0.000314727 12 6 -0.000668982 0.000049174 -0.000059197 13 1 -0.000054598 0.000004192 -0.000000798 14 6 -0.000276285 -0.000206175 0.001861854 15 1 -0.000028585 0.000034234 0.000240519 16 1 -0.000064400 -0.000121868 0.000177387 17 6 -0.000276117 0.000200872 0.001858992 18 1 -0.000064551 0.000121041 0.000177195 19 1 -0.000028440 -0.000034636 0.000239877 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216107 RMS 0.000998883 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 = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003480245 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.54719 # 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 16 0 1.662355 0.000132 0.136420 2 8 0 3.004386 0.000919 -0.392674 3 8 0 1.478275 -0.001377 1.570187 4 6 0 -0.689476 -0.712664 -0.427393 5 6 0 -0.689734 0.713265 -0.426137 6 6 0 -1.847060 1.413944 -0.109735 7 1 0 -1.854268 2.501991 -0.104717 8 6 0 -2.999101 0.696620 0.251071 9 1 0 -3.896004 1.239989 0.546733 10 6 0 -2.998797 -0.698047 0.250021 11 1 0 -3.895443 -1.242254 0.544919 12 6 0 -1.846482 -1.414320 -0.111995 13 1 0 -1.853242 -2.502377 -0.108710 14 6 0 0.672990 -1.310296 -0.576259 15 1 0 0.776056 -2.280760 -0.058709 16 1 0 0.931984 -1.531095 -1.627904 17 6 0 0.672548 1.311650 -0.573663 18 1 0 0.931578 1.534700 -1.624822 19 1 0 0.775215 2.281088 -0.054110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442563 0.000000 3 O 1.445536 2.486332 0.000000 4 C 2.521323 3.762316 3.032391 0.000000 5 C 2.521379 3.762324 3.032538 1.425929 0.000000 6 C 3.791497 5.060951 3.985364 2.442001 1.389412 7 H 4.322509 5.472184 4.491993 3.434365 2.158470 8 C 4.714596 6.077851 4.719551 2.789402 2.406671 9 H 5.709725 7.073413 5.609931 3.878607 3.391767 10 C 4.714519 6.077813 4.719360 2.406671 2.789402 11 H 5.709598 7.073345 5.609616 3.391767 3.878605 12 C 3.791348 5.060890 3.984991 1.389410 2.442001 13 H 4.322275 5.472082 4.491402 2.158468 3.434365 14 C 1.789965 2.681119 2.639883 1.495205 2.444248 15 H 2.454805 3.206719 2.888252 2.177760 3.353763 16 H 2.447639 2.857921 3.586957 2.177198 3.018504 17 C 1.789977 2.681090 2.639949 2.444248 1.495205 18 H 2.447634 2.857833 3.586990 3.018658 2.177212 19 H 2.454807 3.206711 2.888300 3.353686 2.177739 6 7 8 9 10 6 C 0.000000 7 H 1.088082 0.000000 8 C 1.404256 2.167162 0.000000 9 H 2.158560 2.487111 1.089541 0.000000 10 C 2.432371 3.417020 1.394667 2.156154 0.000000 11 H 3.417577 4.313675 2.156155 2.482243 1.089541 12 C 2.828265 3.916325 2.432368 3.417575 1.404255 13 H 3.916326 5.004370 3.417019 4.313674 2.167162 14 C 3.740291 4.598142 4.265728 5.351707 3.813083 15 H 4.531465 5.458519 4.817942 5.881359 4.104852 16 H 4.324486 5.133136 4.893536 5.976406 4.435269 17 C 2.564004 2.832247 3.813063 4.704475 4.265689 18 H 3.167159 3.317726 4.435267 5.301703 4.893673 19 H 2.762492 2.639232 4.104770 4.823400 4.817769 11 12 13 14 15 11 H 0.000000 12 C 2.158561 0.000000 13 H 2.487112 1.088083 0.000000 14 C 4.704492 2.564001 2.832227 0.000000 15 H 4.823460 2.762474 2.639095 1.104664 0.000000 16 H 5.301758 3.167253 3.317955 1.105345 1.746048 17 C 5.351653 3.740262 4.598108 2.621947 3.630606 18 H 5.976569 4.324694 5.133401 3.043083 4.127303 19 H 5.881141 4.531301 5.458324 3.630582 4.561850 16 17 18 19 16 H 0.000000 17 C 3.043013 0.000000 18 H 3.065797 1.105344 0.000000 19 H 4.127244 1.104666 1.746048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460859 0.7316862 0.6544517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0939614595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000394 -0.000001 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901246700876E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-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 16 0.001651402 0.000000842 0.000133147 2 8 -0.000464944 0.000002498 -0.003175573 3 8 0.004156410 0.000003547 0.000438267 4 6 -0.000232418 0.000000171 0.001441423 5 6 -0.000231846 -0.000003928 0.001442142 6 6 -0.000648304 -0.000048807 -0.000075536 7 1 -0.000053047 -0.000004151 -0.000003163 8 6 -0.001241860 0.000011698 -0.001982807 9 1 -0.000130330 -0.000004988 -0.000302027 10 6 -0.001243551 -0.000008662 -0.001986424 11 1 -0.000130546 0.000005542 -0.000302660 12 6 -0.000650659 0.000048304 -0.000080703 13 1 -0.000053408 0.000004101 -0.000003945 14 6 -0.000273754 -0.000193445 0.001821557 15 1 -0.000028942 0.000034511 0.000234491 16 1 -0.000060825 -0.000117563 0.000174559 17 6 -0.000273604 0.000188437 0.001818960 18 1 -0.000060967 0.000116790 0.000174391 19 1 -0.000028806 -0.000034897 0.000233902 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156410 RMS 0.000972308 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 = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003507136 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.79154 # 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 16 0 1.665543 0.000133 0.136690 2 8 0 3.002576 0.000929 -0.405320 3 8 0 1.494814 -0.001364 1.572061 4 6 0 -0.690612 -0.712605 -0.419856 5 6 0 -0.690868 0.713187 -0.418597 6 6 0 -1.850430 1.413802 -0.110209 7 1 0 -1.857583 2.501859 -0.105011 8 6 0 -3.005642 0.696618 0.240638 9 1 0 -3.905139 1.240051 0.528173 10 6 0 -3.005346 -0.698029 0.239570 11 1 0 -3.904594 -1.242286 0.526322 12 6 0 -1.849865 -1.414181 -0.112495 13 1 0 -1.856579 -2.502248 -0.109051 14 6 0 0.671493 -1.311286 -0.566591 15 1 0 0.774206 -2.279053 -0.043659 16 1 0 0.928329 -1.538636 -1.617502 17 6 0 0.671052 1.312614 -0.564008 18 1 0 0.927913 1.542194 -1.614426 19 1 0 0.773373 2.279352 -0.039096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442718 0.000000 3 O 1.445489 2.486642 0.000000 4 C 2.523729 3.761514 3.041330 0.000000 5 C 2.523779 3.761518 3.041465 1.425793 0.000000 6 C 3.797563 5.063100 4.002922 2.441857 1.389442 7 H 4.327755 5.474119 4.507467 3.434200 2.158450 8 C 4.723967 6.082757 4.744889 2.789539 2.406875 9 H 5.720415 7.079786 5.638289 3.878764 3.391975 10 C 4.723899 6.082726 4.744715 2.406875 2.789538 11 H 5.720301 7.079728 5.638002 3.391975 3.878761 12 C 3.797429 5.063049 4.002581 1.389441 2.441857 13 H 4.327545 5.474035 4.506927 2.158448 3.434199 14 C 1.789570 2.679900 2.639619 1.495085 2.444672 15 H 2.453914 3.208543 2.884041 2.177378 3.352688 16 H 2.447138 2.853445 3.585725 2.176615 3.021570 17 C 1.789580 2.679871 2.639680 2.444672 1.495086 18 H 2.447133 2.853360 3.585756 3.021712 2.176629 19 H 2.453917 3.208533 2.884089 3.352616 2.177359 6 7 8 9 10 6 C 0.000000 7 H 1.088093 0.000000 8 C 1.404265 2.167120 0.000000 9 H 2.158598 2.487080 1.089537 0.000000 10 C 2.432284 3.416925 1.394647 2.156171 0.000000 11 H 3.417538 4.313637 2.156172 2.482338 1.089537 12 C 2.827984 3.916055 2.432282 3.417536 1.404265 13 H 3.916055 5.004109 3.416924 4.313636 2.167120 14 C 3.740921 4.598843 4.266687 5.352886 3.813807 15 H 4.531040 5.457764 4.818993 5.882801 4.106686 16 H 4.325544 5.135614 4.891337 5.973897 4.430478 17 C 2.563990 2.831779 3.813789 4.705278 4.266652 18 H 3.162016 3.310329 4.430476 5.295320 4.891465 19 H 2.763797 2.641170 4.106611 4.826014 4.818834 11 12 13 14 15 11 H 0.000000 12 C 2.158599 0.000000 13 H 2.487081 1.088093 0.000000 14 C 4.705294 2.563988 2.831763 0.000000 15 H 4.826068 2.763782 2.641045 1.104799 0.000000 16 H 5.295371 3.162103 3.310541 1.105471 1.746125 17 C 5.352837 3.740895 4.598812 2.623901 3.630630 18 H 5.974049 4.325737 5.135860 3.050583 4.134352 19 H 5.882602 4.530888 5.457585 3.630608 4.558407 16 17 18 19 16 H 0.000000 17 C 3.050520 0.000000 18 H 3.080832 1.105470 0.000000 19 H 4.134297 1.104801 1.746125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499166 0.7296345 0.6524044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9832459770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000388 -0.000001 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906161397642E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-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 16 0.001574033 0.000000739 0.000162846 2 8 -0.000511504 0.000002273 -0.003084670 3 8 0.004081206 0.000003345 0.000415769 4 6 -0.000233617 0.000001013 0.001381152 5 6 -0.000233106 -0.000004518 0.001381828 6 6 -0.000628005 -0.000047860 -0.000093057 7 1 -0.000051621 -0.000004056 -0.000005732 8 6 -0.001177970 0.000012028 -0.001918716 9 1 -0.000122507 -0.000004802 -0.000290852 10 6 -0.001179458 -0.000009100 -0.001922032 11 1 -0.000122694 0.000005331 -0.000291430 12 6 -0.000630069 0.000047437 -0.000097805 13 1 -0.000051936 0.000004017 -0.000006450 14 6 -0.000269705 -0.000184324 0.001784447 15 1 -0.000029178 0.000034971 0.000229377 16 1 -0.000057555 -0.000114315 0.000172264 17 6 -0.000269570 0.000179578 0.001782104 18 1 -0.000057690 0.000113591 0.000172120 19 1 -0.000029051 -0.000035345 0.000228837 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081206 RMS 0.000945745 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003556884 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.03589 # 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 16 0 1.668664 0.000135 0.137018 2 8 0 3.000533 0.000938 -0.417962 3 8 0 1.511497 -0.001351 1.573891 4 6 0 -0.691783 -0.712542 -0.412420 5 6 0 -0.692036 0.713106 -0.411157 6 6 0 -1.853785 1.413659 -0.110781 7 1 0 -1.860895 2.501727 -0.105463 8 6 0 -3.012026 0.696619 0.230248 9 1 0 -3.914004 1.240114 0.509767 10 6 0 -3.011737 -0.698014 0.229163 11 1 0 -3.913474 -1.242318 0.507880 12 6 0 -1.853230 -1.414040 -0.113092 13 1 0 -1.859912 -2.502118 -0.109549 14 6 0 0.669978 -1.312262 -0.556844 15 1 0 0.772293 -2.277271 -0.028484 16 1 0 0.924774 -1.546210 -1.606940 17 6 0 0.669537 1.313564 -0.554273 18 1 0 0.924348 1.549722 -1.603869 19 1 0 0.771467 2.277542 -0.023956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.442872 0.000000 3 O 1.445444 2.486908 0.000000 4 C 2.526163 3.760623 3.050520 0.000000 5 C 2.526209 3.760625 3.050643 1.425648 0.000000 6 C 3.803565 5.065032 4.020634 2.441714 1.389483 7 H 4.332961 5.475864 4.523125 3.434031 2.158435 8 C 4.733143 6.087283 4.770199 2.789675 2.407078 9 H 5.730852 7.085694 5.666538 3.878917 3.392184 10 C 4.733081 6.087257 4.770040 2.407079 2.789674 11 H 5.730750 7.085645 5.666277 3.392184 3.878915 12 C 3.803444 5.064991 4.020323 1.389481 2.441714 13 H 4.332772 5.475795 4.522632 2.158434 3.434030 14 C 1.789191 2.678669 2.639446 1.494963 2.445081 15 H 2.453049 3.210449 2.879903 2.176994 3.351574 16 H 2.446619 2.848879 3.584483 2.176036 3.024645 17 C 1.789200 2.678640 2.639504 2.445081 1.494963 18 H 2.446613 2.848798 3.584513 3.024775 2.176048 19 H 2.453051 3.210436 2.879950 3.351508 2.176977 6 7 8 9 10 6 C 0.000000 7 H 1.088103 0.000000 8 C 1.404269 2.167076 0.000000 9 H 2.158633 2.487053 1.089532 0.000000 10 C 2.432196 3.416834 1.394633 2.156192 0.000000 11 H 3.417496 4.313600 2.156193 2.482433 1.089532 12 C 2.827701 3.915782 2.432195 3.417495 1.404268 13 H 3.915782 5.003846 3.416833 4.313600 2.167076 14 C 3.741523 4.599518 4.267584 5.353986 3.814464 15 H 4.530566 5.456961 4.819962 5.884138 4.108445 16 H 4.326627 5.138109 4.889165 5.971416 4.425700 17 C 2.563954 2.831298 3.814447 4.705999 4.267552 18 H 3.156873 3.302894 4.425699 5.288947 4.889283 19 H 2.765100 2.643148 4.108376 4.828535 4.819817 11 12 13 14 15 11 H 0.000000 12 C 2.158634 0.000000 13 H 2.487053 1.088104 0.000000 14 C 4.706014 2.563953 2.831285 0.000000 15 H 4.828585 2.765086 2.643034 1.104932 0.000000 16 H 5.288994 3.156954 3.303091 1.105600 1.746202 17 C 5.353943 3.741500 4.599491 2.625827 3.630580 18 H 5.971558 4.326806 5.138337 3.058090 4.141356 19 H 5.883956 4.530426 5.456796 3.630559 4.554815 16 17 18 19 16 H 0.000000 17 C 3.058032 0.000000 18 H 3.095933 1.105600 0.000000 19 H 4.141306 1.104934 1.746202 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535840 0.7276139 0.6504000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8735850153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000381 -0.000001 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910938296981E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-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 16 0.001499682 0.000000651 0.000183721 2 8 -0.000554332 0.000002088 -0.002995317 3 8 0.003995428 0.000003149 0.000388348 4 6 -0.000232685 0.000001567 0.001325511 5 6 -0.000232230 -0.000004852 0.001326146 6 6 -0.000606242 -0.000046924 -0.000106892 7 1 -0.000049998 -0.000003968 -0.000007758 8 6 -0.001116456 0.000012286 -0.001857609 9 1 -0.000115061 -0.000004649 -0.000280378 10 6 -0.001117770 -0.000009454 -0.001860642 11 1 -0.000115222 0.000005156 -0.000280905 12 6 -0.000608048 0.000046573 -0.000111242 13 1 -0.000050273 0.000003936 -0.000008418 14 6 -0.000264604 -0.000177454 0.001749035 15 1 -0.000029290 0.000035546 0.000224776 16 1 -0.000054557 -0.000111696 0.000170264 17 6 -0.000264487 0.000172940 0.001746933 18 1 -0.000054682 0.000111016 0.000170146 19 1 -0.000029173 -0.000035910 0.000224282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995428 RMS 0.000919283 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003628828 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.28024 # 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 16 0 1.671720 0.000136 0.137392 2 8 0 2.998259 0.000947 -0.430598 3 8 0 1.528287 -0.001338 1.575658 4 6 0 -0.692979 -0.712475 -0.405071 5 6 0 -0.693230 0.713021 -0.403804 6 6 0 -1.857114 1.413516 -0.111437 7 1 0 -1.864192 2.501593 -0.106049 8 6 0 -3.018253 0.696623 0.219894 9 1 0 -3.922608 1.240175 0.491491 10 6 0 -3.017971 -0.698002 0.218792 11 1 0 -3.922093 -1.242350 0.489571 12 6 0 -1.856569 -1.413899 -0.113772 13 1 0 -1.863227 -2.501987 -0.110177 14 6 0 0.668450 -1.313231 -0.547012 15 1 0 0.770324 -2.275410 -0.013156 16 1 0 0.921310 -1.553847 -1.596206 17 6 0 0.668010 1.314509 -0.544452 18 1 0 0.920875 1.557316 -1.593139 19 1 0 0.769505 2.275653 -0.008661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443025 0.000000 3 O 1.445401 2.487144 0.000000 4 C 2.528612 3.759636 3.059906 0.000000 5 C 2.528653 3.759636 3.060019 1.425497 0.000000 6 C 3.809491 5.066741 4.038445 2.441571 1.389531 7 H 4.338113 5.477408 4.538912 3.433859 2.158426 8 C 4.742125 6.091431 4.795443 2.789810 2.407281 9 H 5.741044 7.091146 5.694649 3.879068 3.392393 10 C 4.742070 6.091409 4.795299 2.407281 2.789809 11 H 5.740953 7.091105 5.694413 3.392393 3.879066 12 C 3.809384 5.066708 4.038162 1.389530 2.441571 13 H 4.337944 5.477353 4.538464 2.158425 3.433859 14 C 1.788824 2.677429 2.639339 1.494839 2.445481 15 H 2.452201 3.212438 2.875803 2.176607 3.350421 16 H 2.446087 2.844248 3.583215 2.175463 3.027747 17 C 1.788832 2.677400 2.639393 2.445481 1.494839 18 H 2.446081 2.844172 3.583242 3.027867 2.175474 19 H 2.452203 3.212424 2.875848 3.350359 2.176591 6 7 8 9 10 6 C 0.000000 7 H 1.088114 0.000000 8 C 1.404266 2.167029 0.000000 9 H 2.158666 2.487028 1.089528 0.000000 10 C 2.432108 3.416744 1.394625 2.156215 0.000000 11 H 3.417451 4.313564 2.156216 2.482526 1.089528 12 C 2.827416 3.915507 2.432107 3.417451 1.404265 13 H 3.915508 5.003582 3.416743 4.313563 2.167029 14 C 3.742105 4.600175 4.268423 5.355015 3.815057 15 H 4.530040 5.456104 4.820852 5.885373 4.110133 16 H 4.327750 5.140641 4.887023 5.968968 4.420930 17 C 2.563894 2.830798 3.815042 4.706642 4.268395 18 H 3.151721 3.295406 4.420929 5.282575 4.887133 19 H 2.766400 2.645164 4.110071 4.830972 4.820719 11 12 13 14 15 11 H 0.000000 12 C 2.158666 0.000000 13 H 2.487028 1.088114 0.000000 14 C 4.706656 2.563894 2.830787 0.000000 15 H 4.831016 2.766386 2.645060 1.105065 0.000000 16 H 5.282617 3.151794 3.295587 1.105732 1.746281 17 C 5.354976 3.742084 4.600151 2.627741 3.630463 18 H 5.969100 4.327915 5.140850 3.065639 4.148349 19 H 5.885207 4.529912 5.455953 3.630444 4.551066 16 17 18 19 16 H 0.000000 17 C 3.065585 0.000000 18 H 3.111165 1.105731 0.000000 19 H 4.148303 1.105067 1.746280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571024 0.7256284 0.6484388 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7653001471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000375 -0.000001 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915579656864E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-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 16 0.001428251 0.000000569 0.000198111 2 8 -0.000593525 0.000001937 -0.002906936 3 8 0.003902528 0.000002960 0.000357790 4 6 -0.000230255 0.000001908 0.001273638 5 6 -0.000229848 -0.000004999 0.001274234 6 6 -0.000583626 -0.000046000 -0.000117685 7 1 -0.000048244 -0.000003885 -0.000009338 8 6 -0.001057360 0.000012492 -0.001799017 9 1 -0.000107969 -0.000004522 -0.000270493 10 6 -0.001058514 -0.000009744 -0.001801790 11 1 -0.000108109 0.000005008 -0.000270972 12 6 -0.000585208 0.000045712 -0.000121664 13 1 -0.000048484 0.000003859 -0.000009941 14 6 -0.000258783 -0.000171940 0.001714405 15 1 -0.000029288 0.000036187 0.000220430 16 1 -0.000051794 -0.000109428 0.000168410 17 6 -0.000258681 0.000167638 0.001712527 18 1 -0.000051912 0.000108789 0.000168313 19 1 -0.000029179 -0.000036543 0.000219978 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902528 RMS 0.000892997 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003718125 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.52459 # 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 16 0 1.674711 0.000137 0.137801 2 8 0 2.995758 0.000955 -0.443227 3 8 0 1.545157 -0.001325 1.577344 4 6 0 -0.694194 -0.712405 -0.397796 5 6 0 -0.694443 0.712934 -0.396526 6 6 0 -1.860410 1.413373 -0.112167 7 1 0 -1.867464 2.501460 -0.106749 8 6 0 -3.024327 0.696629 0.209568 9 1 0 -3.930961 1.240236 0.473326 10 6 0 -3.024051 -0.697993 0.208450 11 1 0 -3.930458 -1.242382 0.471375 12 6 0 -1.859875 -1.413757 -0.114524 13 1 0 -1.866515 -2.501855 -0.110916 14 6 0 0.666912 -1.314199 -0.537090 15 1 0 0.768303 -2.273467 0.002340 16 1 0 0.917930 -1.561569 -1.585295 17 6 0 0.666472 1.315452 -0.534541 18 1 0 0.917487 1.564995 -1.582231 19 1 0 0.767490 2.273682 0.006805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443177 0.000000 3 O 1.445361 2.487359 0.000000 4 C 2.531065 3.758549 3.069447 0.000000 5 C 2.531102 3.758547 3.069550 1.425339 0.000000 6 C 3.815337 5.068223 4.056316 2.441428 1.389587 7 H 4.343204 5.478747 4.554787 3.433686 2.158419 8 C 4.750916 6.095205 4.820595 2.789944 2.407483 9 H 5.750998 7.096149 5.722605 3.879217 3.392601 10 C 4.750867 6.095187 4.820464 2.407483 2.789943 11 H 5.750917 7.096115 5.722390 3.392601 3.879214 12 C 3.815240 5.068197 4.056060 1.389586 2.441428 13 H 4.343053 5.478703 4.554380 2.158418 3.433685 14 C 1.788468 2.676184 2.639277 1.494713 2.445877 15 H 2.451368 3.214511 2.871719 2.176217 3.349226 16 H 2.445548 2.839572 3.581907 2.174897 3.030888 17 C 1.788475 2.676156 2.639327 2.445877 1.494713 18 H 2.445543 2.839500 3.581933 3.030998 2.174908 19 H 2.451370 3.214497 2.871762 3.349169 2.176203 6 7 8 9 10 6 C 0.000000 7 H 1.088124 0.000000 8 C 1.404257 2.166980 0.000000 9 H 2.158695 2.487005 1.089524 0.000000 10 C 2.432020 3.416656 1.394622 2.156241 0.000000 11 H 3.417404 4.313528 2.156242 2.482618 1.089524 12 C 2.827131 3.915232 2.432019 3.417404 1.404257 13 H 3.915233 5.003317 3.416656 4.313528 2.166980 14 C 3.742668 4.600816 4.269212 5.355980 3.815592 15 H 4.529463 5.455190 4.821665 5.886512 4.111757 16 H 4.328921 5.143221 4.884914 5.966555 4.416163 17 C 2.563810 2.830275 3.815579 4.707213 4.269187 18 H 3.146552 3.287852 4.416164 5.276195 4.885015 19 H 2.767696 2.647217 4.111701 4.833332 4.821544 11 12 13 14 15 11 H 0.000000 12 C 2.158695 0.000000 13 H 2.487005 1.088124 0.000000 14 C 4.707225 2.563810 2.830266 0.000000 15 H 4.833372 2.767684 2.647122 1.105197 0.000000 16 H 5.276234 3.146619 3.288019 1.105864 1.746360 17 C 5.355946 3.742650 4.600795 2.629652 3.630283 18 H 5.966677 4.329072 5.143414 3.073250 4.155348 19 H 5.886361 4.529346 5.455052 3.630265 4.547152 16 17 18 19 16 H 0.000000 17 C 3.073201 0.000000 18 H 3.126565 1.105863 0.000000 19 H 4.155305 1.105199 1.746359 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604834 0.7236802 0.6465209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6586123965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920087583442E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.58D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-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 16 0.001359633 0.000000496 0.000207689 2 8 -0.000629222 0.000001814 -0.002819239 3 8 0.003804917 0.000002777 0.000325373 4 6 -0.000226766 0.000002093 0.001224876 5 6 -0.000226406 -0.000005008 0.001225431 6 6 -0.000560601 -0.000045088 -0.000125984 7 1 -0.000046411 -0.000003805 -0.000010553 8 6 -0.001000638 0.000012665 -0.001742558 9 1 -0.000101213 -0.000004416 -0.000261103 10 6 -0.001001656 -0.000009994 -0.001745089 11 1 -0.000101332 0.000004885 -0.000261540 12 6 -0.000561985 0.000044854 -0.000129618 13 1 -0.000046621 0.000003785 -0.000011105 14 6 -0.000252469 -0.000167213 0.001680006 15 1 -0.000029181 0.000036861 0.000216181 16 1 -0.000049237 -0.000107335 0.000166604 17 6 -0.000252384 0.000163104 0.001678334 18 1 -0.000049347 0.000106733 0.000166530 19 1 -0.000029080 -0.000037211 0.000215767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804917 RMS 0.000866949 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003822841 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.76894 # 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 16 0 1.677638 0.000138 0.138240 2 8 0 2.993031 0.000963 -0.455844 3 8 0 1.562087 -0.001313 1.578937 4 6 0 -0.695423 -0.712332 -0.390588 5 6 0 -0.695671 0.712845 -0.389314 6 6 0 -1.863668 1.413229 -0.112962 7 1 0 -1.870703 2.501327 -0.107545 8 6 0 -3.030248 0.696638 0.199266 9 1 0 -3.939071 1.240296 0.455257 10 6 0 -3.029978 -0.697985 0.198134 11 1 0 -3.938579 -1.242412 0.453276 12 6 0 -1.863141 -1.413615 -0.115340 13 1 0 -1.869769 -2.501723 -0.111750 14 6 0 0.665366 -1.315168 -0.527078 15 1 0 0.766234 -2.271439 0.018013 16 1 0 0.914629 -1.569385 -1.574204 17 6 0 0.664927 1.316398 -0.524539 18 1 0 0.914178 1.572770 -1.571141 19 1 0 0.765428 2.271625 0.022449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443327 0.000000 3 O 1.445324 2.487556 0.000000 4 C 2.533514 3.757358 3.079112 0.000000 5 C 2.533547 3.757356 3.079206 1.425177 0.000000 6 C 3.821096 5.069476 4.074218 2.441287 1.389649 7 H 4.348227 5.479875 4.570719 3.433511 2.158416 8 C 4.759520 6.098608 4.845634 2.790077 2.407684 9 H 5.760722 7.100710 5.750391 3.879363 3.392809 10 C 4.759476 6.098594 4.845516 2.407684 2.790076 11 H 5.760649 7.100683 5.750197 3.392808 3.879361 12 C 3.821010 5.069455 4.073985 1.389649 2.441286 13 H 4.348092 5.479841 4.570351 2.158416 3.433510 14 C 1.788121 2.674939 2.639247 1.494587 2.446271 15 H 2.450546 3.216671 2.867636 2.175825 3.347990 16 H 2.445005 2.834868 3.580551 2.174340 3.034073 17 C 1.788127 2.674912 2.639293 2.446271 1.494587 18 H 2.445000 2.834801 3.580575 3.034174 2.174350 19 H 2.450548 3.216657 2.867677 3.347938 2.175812 6 7 8 9 10 6 C 0.000000 7 H 1.088134 0.000000 8 C 1.404244 2.166929 0.000000 9 H 2.158721 2.486984 1.089521 0.000000 10 C 2.431931 3.416571 1.394624 2.156270 0.000000 11 H 3.417355 4.313492 2.156270 2.482709 1.089521 12 C 2.826845 3.914957 2.431930 3.417354 1.404243 13 H 3.914957 5.003052 3.416570 4.313492 2.166929 14 C 3.743215 4.601444 4.269954 5.356886 3.816073 15 H 4.528832 5.454219 4.822408 5.887561 4.113323 16 H 4.330144 5.145858 4.882838 5.964178 4.411398 17 C 2.563701 2.829728 3.816061 4.707716 4.269932 18 H 3.141363 3.280227 4.411399 5.269805 4.882932 19 H 2.768993 2.649311 4.113272 4.835626 4.822298 11 12 13 14 15 11 H 0.000000 12 C 2.158721 0.000000 13 H 2.486985 1.088134 0.000000 14 C 4.707728 2.563702 2.829721 0.000000 15 H 4.835661 2.768982 2.649223 1.105329 0.000000 16 H 5.269840 3.141425 3.280381 1.105997 1.746441 17 C 5.356856 3.743199 4.601426 2.631567 3.630041 18 H 5.964291 4.330283 5.146035 3.080935 4.162361 19 H 5.887424 4.528726 5.454093 3.630025 4.543067 16 17 18 19 16 H 0.000000 17 C 3.080891 0.000000 18 H 3.142157 1.105996 0.000000 19 H 4.162321 1.105331 1.746440 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637364 0.7217709 0.6446460 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5536731821 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924464098996E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-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 16 0.001293702 0.000000434 0.000213698 2 8 -0.000661580 0.000001712 -0.002732118 3 8 0.003704289 0.000002599 0.000291983 4 6 -0.000222576 0.000002081 0.001178713 5 6 -0.000222252 -0.000004838 0.001179232 6 6 -0.000537386 -0.000044185 -0.000132268 7 1 -0.000044534 -0.000003727 -0.000011472 8 6 -0.000946273 0.000012732 -0.001687921 9 1 -0.000094769 -0.000004327 -0.000252132 10 6 -0.000947168 -0.000010131 -0.001690227 11 1 -0.000094872 0.000004779 -0.000252527 12 6 -0.000538595 0.000043999 -0.000135578 13 1 -0.000044717 0.000003713 -0.000011975 14 6 -0.000245822 -0.000162908 0.001645530 15 1 -0.000028983 0.000037547 0.000211934 16 1 -0.000046861 -0.000105307 0.000164791 17 6 -0.000245749 0.000158977 0.001644045 18 1 -0.000046964 0.000104739 0.000164736 19 1 -0.000028890 -0.000037889 0.000211555 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704289 RMS 0.000841185 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003941304 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.01329 # 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 16 0 1.680503 0.000139 0.138703 2 8 0 2.990081 0.000971 -0.468445 3 8 0 1.579062 -0.001302 1.580428 4 6 0 -0.696664 -0.712257 -0.383437 5 6 0 -0.696910 0.712754 -0.382161 6 6 0 -1.866883 1.413086 -0.113813 7 1 0 -1.873902 2.501194 -0.108424 8 6 0 -3.036020 0.696648 0.188983 9 1 0 -3.946944 1.240356 0.437270 10 6 0 -3.035754 -0.697980 0.187837 11 1 0 -3.946462 -1.242442 0.435261 12 6 0 -1.866364 -1.413473 -0.116211 13 1 0 -1.872982 -2.501591 -0.112665 14 6 0 0.663815 -1.316141 -0.516976 15 1 0 0.764124 -2.269323 0.033866 16 1 0 0.911400 -1.577301 -1.562930 17 6 0 0.663377 1.317346 -0.514445 18 1 0 0.910941 1.580647 -1.559867 19 1 0 0.763323 2.269480 0.038275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443476 0.000000 3 O 1.445290 2.487742 0.000000 4 C 2.535953 3.756062 3.088875 0.000000 5 C 2.535983 3.756059 3.088961 1.425012 0.000000 6 C 3.826765 5.070496 4.092125 2.441146 1.389717 7 H 4.353176 5.480790 4.586684 3.433335 2.158416 8 C 4.767938 6.101644 4.870548 2.790209 2.407883 9 H 5.770220 7.104837 5.777999 3.879508 3.393015 10 C 4.767899 6.101633 4.870441 2.407883 2.790208 11 H 5.770155 7.104814 5.777824 3.393015 3.879506 12 C 3.826688 5.070480 4.091915 1.389716 2.441146 13 H 4.353056 5.480764 4.586351 2.158415 3.433335 14 C 1.787781 2.673696 2.639239 1.494460 2.446664 15 H 2.449735 3.218918 2.863547 2.175430 3.346712 16 H 2.444462 2.830151 3.579141 2.173793 3.037307 17 C 1.787787 2.673670 2.639281 2.446664 1.494460 18 H 2.444457 2.830089 3.579162 3.037399 2.173802 19 H 2.449737 3.218904 2.863585 3.346664 2.175418 6 7 8 9 10 6 C 0.000000 7 H 1.088144 0.000000 8 C 1.404226 2.166876 0.000000 9 H 2.158745 2.486965 1.089517 0.000000 10 C 2.431841 3.416487 1.394628 2.156300 0.000000 11 H 3.417303 4.313457 2.156300 2.482799 1.089517 12 C 2.826560 3.914681 2.431840 3.417303 1.404225 13 H 3.914682 5.002786 3.416486 4.313457 2.166876 14 C 3.743749 4.602061 4.270653 5.357738 3.816503 15 H 4.528150 5.453188 4.823084 5.888526 4.114839 16 H 4.331422 5.148555 4.880796 5.961837 4.406634 17 C 2.563569 2.829158 3.816492 4.708157 4.270633 18 H 3.136153 3.272529 4.406635 5.263402 4.880882 19 H 2.770294 2.651447 4.114793 4.837862 4.822984 11 12 13 14 15 11 H 0.000000 12 C 2.158745 0.000000 13 H 2.486965 1.088144 0.000000 14 C 4.708168 2.563570 2.829152 0.000000 15 H 4.837894 2.770283 2.651367 1.105461 0.000000 16 H 5.263433 3.136209 3.272670 1.106130 1.746523 17 C 5.357712 3.743735 4.602046 2.633489 3.629737 18 H 5.961940 4.331549 5.148717 3.088701 4.169390 19 H 5.888402 4.528053 5.453073 3.629722 4.538805 16 17 18 19 16 H 0.000000 17 C 3.088660 0.000000 18 H 3.157950 1.106130 0.000000 19 H 4.169354 1.105463 1.746522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668690 0.7199014 0.6428139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4505861960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928711179395E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.41D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-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 16 0.001230335 0.000000375 0.000217017 2 8 -0.000690767 0.000001629 -0.002645568 3 8 0.003601833 0.000002427 0.000258269 4 6 -0.000217825 0.000002021 0.001134741 5 6 -0.000217537 -0.000004633 0.001135222 6 6 -0.000514332 -0.000043292 -0.000136884 7 1 -0.000042641 -0.000003652 -0.000012154 8 6 -0.000894106 0.000012822 -0.001634870 9 1 -0.000088621 -0.000004251 -0.000243519 10 6 -0.000894888 -0.000010289 -0.001636963 11 1 -0.000088709 0.000004687 -0.000243877 12 6 -0.000515385 0.000043149 -0.000139889 13 1 -0.000042800 0.000003642 -0.000012611 14 6 -0.000238956 -0.000158802 0.001610818 15 1 -0.000028707 0.000038228 0.000207637 16 1 -0.000044641 -0.000103280 0.000162937 17 6 -0.000238895 0.000155036 0.001609504 18 1 -0.000044737 0.000102744 0.000162900 19 1 -0.000028621 -0.000038563 0.000207290 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601833 RMS 0.000815738 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004073225 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.25763 # 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 16 0 1.683305 0.000140 0.139184 2 8 0 2.986910 0.000979 -0.481027 3 8 0 1.596070 -0.001291 1.581809 4 6 0 -0.697912 -0.712181 -0.376340 5 6 0 -0.698156 0.712662 -0.375060 6 6 0 -1.870053 1.412943 -0.114715 7 1 0 -1.877058 2.501061 -0.109374 8 6 0 -3.041644 0.696660 0.178715 9 1 0 -3.954586 1.240414 0.419354 10 6 0 -3.041382 -0.697976 0.177556 11 1 0 -3.954113 -1.242472 0.417320 12 6 0 -1.869540 -1.413331 -0.117131 13 1 0 -1.876150 -2.501459 -0.113648 14 6 0 0.662260 -1.317117 -0.506784 15 1 0 0.761974 -2.267116 0.049898 16 1 0 0.908240 -1.585320 -1.551475 17 6 0 0.661822 1.318299 -0.504261 18 1 0 0.907772 1.588627 -1.548411 19 1 0 0.761180 2.267244 0.054282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443623 0.000000 3 O 1.445260 2.487917 0.000000 4 C 2.538378 3.754659 3.098720 0.000000 5 C 2.538404 3.754655 3.098797 1.424844 0.000000 6 C 3.832340 5.071283 4.110019 2.441007 1.389789 7 H 4.358047 5.481489 4.602660 3.433159 2.158418 8 C 4.776175 6.104317 4.895324 2.790340 2.408081 9 H 5.779498 7.108533 5.805421 3.879650 3.393221 10 C 4.776140 6.104308 4.895228 2.408082 2.790339 11 H 5.779441 7.108515 5.805265 3.393221 3.879648 12 C 3.832272 5.071272 4.109831 1.389789 2.441007 13 H 4.357940 5.481469 4.602361 2.158417 3.433159 14 C 1.787449 2.672458 2.639246 1.494333 2.447057 15 H 2.448933 3.221253 2.859446 2.175033 3.345392 16 H 2.443919 2.825433 3.577670 2.173255 3.040589 17 C 1.787454 2.672434 2.639285 2.447057 1.494332 18 H 2.443915 2.825376 3.577690 3.040673 2.173263 19 H 2.448935 3.221240 2.859481 3.345348 2.175022 6 7 8 9 10 6 C 0.000000 7 H 1.088153 0.000000 8 C 1.404203 2.166822 0.000000 9 H 2.158767 2.486947 1.089514 0.000000 10 C 2.431751 3.416404 1.394637 2.156331 0.000000 11 H 3.417250 4.313421 2.156332 2.482887 1.089514 12 C 2.826275 3.914406 2.431751 3.417250 1.404203 13 H 3.914407 5.002521 3.416404 4.313421 2.166822 14 C 3.744270 4.602668 4.271312 5.358541 3.816887 15 H 4.527416 5.452098 4.823699 5.889415 4.116311 16 H 4.332755 5.151315 4.878788 5.959531 4.401868 17 C 2.563415 2.828564 3.816877 4.708541 4.271295 18 H 3.130920 3.264758 4.401869 5.256984 4.878867 19 H 2.771601 2.653630 4.116270 4.840052 4.823609 11 12 13 14 15 11 H 0.000000 12 C 2.158767 0.000000 13 H 2.486947 1.088154 0.000000 14 C 4.708550 2.563416 2.828559 0.000000 15 H 4.840080 2.771591 2.653557 1.105593 0.000000 16 H 5.257012 3.130972 3.264886 1.106263 1.746607 17 C 5.358518 3.744257 4.602654 2.635417 3.629369 18 H 5.959627 4.332872 5.151463 3.096548 4.176434 19 H 5.889303 4.527328 5.451993 3.629355 4.534362 16 17 18 19 16 H 0.000000 17 C 3.096511 0.000000 18 H 3.173948 1.106263 0.000000 19 H 4.176401 1.105594 1.746606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698876 0.7180720 0.6410241 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3494229118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932830775638E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001169416 0.000000324 0.000218303 2 8 -0.000716942 0.000001558 -0.002559650 3 8 0.003498394 0.000002262 0.000224699 4 6 -0.000212690 0.000001898 0.001092646 5 6 -0.000212434 -0.000004376 0.001093088 6 6 -0.000491547 -0.000042408 -0.000140153 7 1 -0.000040752 -0.000003579 -0.000012645 8 6 -0.000844061 0.000012913 -0.001583201 9 1 -0.000082751 -0.000004186 -0.000235215 10 6 -0.000844746 -0.000010443 -0.001585099 11 1 -0.000082825 0.000004608 -0.000235537 12 6 -0.000492463 0.000042305 -0.000142873 13 1 -0.000040889 0.000003573 -0.000013059 14 6 -0.000231953 -0.000154767 0.001575808 15 1 -0.000028363 0.000038894 0.000203263 16 1 -0.000042558 -0.000101215 0.000161026 17 6 -0.000231904 0.000151156 0.001574650 18 1 -0.000042648 0.000100708 0.000161005 19 1 -0.000028284 -0.000039223 0.000202944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498394 RMS 0.000790634 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004217647 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.50198 # 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 16 0 1.686047 0.000141 0.139682 2 8 0 2.983519 0.000986 -0.493585 3 8 0 1.613102 -0.001280 1.583073 4 6 0 -0.699166 -0.712104 -0.369290 5 6 0 -0.699409 0.712569 -0.368008 6 6 0 -1.873175 1.412801 -0.115662 7 1 0 -1.880166 2.500929 -0.110386 8 6 0 -3.047121 0.696674 0.168461 9 1 0 -3.962002 1.240472 0.401503 10 6 0 -3.046864 -0.697974 0.167290 11 1 0 -3.961538 -1.242500 0.399445 12 6 0 -1.872668 -1.413189 -0.118096 13 1 0 -1.879269 -2.501327 -0.114691 14 6 0 0.660702 -1.318096 -0.496503 15 1 0 0.759789 -2.264815 0.066108 16 1 0 0.905143 -1.593440 -1.539837 17 6 0 0.660264 1.319255 -0.493988 18 1 0 0.904668 1.596710 -1.536771 19 1 0 0.759000 2.264914 0.070468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443767 0.000000 3 O 1.445234 2.488083 0.000000 4 C 2.540784 3.753148 3.108629 0.000000 5 C 2.540808 3.753143 3.108698 1.424674 0.000000 6 C 3.837821 5.071836 4.127887 2.440869 1.389866 7 H 4.362837 5.481969 4.618634 3.432983 2.158422 8 C 4.784231 6.106628 4.919954 2.790470 2.408278 9 H 5.788560 7.111806 5.832653 3.879791 3.393426 10 C 4.784200 6.106621 4.919868 2.408278 2.790470 11 H 5.788510 7.111791 5.832513 3.393426 3.879789 12 C 3.837760 5.071828 4.127718 1.389866 2.440869 13 H 4.362743 5.481956 4.618364 2.158421 3.432982 14 C 1.787124 2.671229 2.639263 1.494206 2.447451 15 H 2.448141 3.223677 2.855331 2.174634 3.344030 16 H 2.443379 2.820725 3.576136 2.172727 3.043921 17 C 1.787129 2.671207 2.639298 2.447451 1.494205 18 H 2.443374 2.820672 3.576154 3.043997 2.172734 19 H 2.448143 3.223664 2.855364 3.343990 2.174624 6 7 8 9 10 6 C 0.000000 7 H 1.088163 0.000000 8 C 1.404177 2.166766 0.000000 9 H 2.158786 2.486930 1.089510 0.000000 10 C 2.431661 3.416323 1.394648 2.156364 0.000000 11 H 3.417195 4.313385 2.156364 2.482973 1.089510 12 C 2.825991 3.914132 2.431661 3.417194 1.404177 13 H 3.914132 5.002257 3.416323 4.313385 2.166766 14 C 3.744779 4.603265 4.271935 5.359299 3.817227 15 H 4.526632 5.450948 4.824258 5.890233 4.117747 16 H 4.334145 5.154138 4.876812 5.957262 4.397102 17 C 2.563239 2.827948 3.817218 4.708870 4.271920 18 H 3.125665 3.256914 4.397103 5.250552 4.876885 19 H 2.772920 2.655863 4.117710 4.842203 4.824176 11 12 13 14 15 11 H 0.000000 12 C 2.158786 0.000000 13 H 2.486930 1.088163 0.000000 14 C 4.708879 2.563240 2.827944 0.000000 15 H 4.842228 2.772910 2.655796 1.105725 0.000000 16 H 5.250577 3.125712 3.257031 1.106396 1.746692 17 C 5.359278 3.744768 4.603253 2.637352 3.628935 18 H 5.957349 4.334250 5.154272 3.104475 4.183490 19 H 5.890132 4.526552 5.450853 3.628922 4.529731 16 17 18 19 16 H 0.000000 17 C 3.104442 0.000000 18 H 3.190152 1.106395 0.000000 19 H 4.183460 1.105726 1.746692 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727973 0.7162831 0.6392762 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2502320591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936824826241E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-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 16 0.001110831 0.000000278 0.000218042 2 8 -0.000740261 0.000001500 -0.002474451 3 8 0.003394582 0.000002104 0.000191611 4 6 -0.000207264 0.000001752 0.001052171 5 6 -0.000207037 -0.000004106 0.001052578 6 6 -0.000469165 -0.000041536 -0.000142318 7 1 -0.000038880 -0.000003507 -0.000012983 8 6 -0.000796034 0.000013008 -0.001532769 9 1 -0.000077144 -0.000004130 -0.000227177 10 6 -0.000796632 -0.000010599 -0.001534480 11 1 -0.000077207 0.000004538 -0.000227466 12 6 -0.000469958 0.000041465 -0.000144771 13 1 -0.000038999 0.000003504 -0.000013355 14 6 -0.000224874 -0.000150734 0.001540493 15 1 -0.000027964 0.000039537 0.000198802 16 1 -0.000040594 -0.000099093 0.000159048 17 6 -0.000224833 0.000147267 0.001539476 18 1 -0.000040678 0.000098611 0.000159041 19 1 -0.000027890 -0.000039859 0.000198508 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394582 RMS 0.000765893 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004374206 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.74633 # 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 16 0 1.688728 0.000142 0.140194 2 8 0 2.979912 0.000994 -0.506115 3 8 0 1.630150 -0.001270 1.584216 4 6 0 -0.700424 -0.712026 -0.362284 5 6 0 -0.700666 0.712476 -0.361000 6 6 0 -1.876246 1.412659 -0.116651 7 1 0 -1.883224 2.500797 -0.111453 8 6 0 -3.052454 0.696689 0.158218 9 1 0 -3.969197 1.240529 0.383709 10 6 0 -3.052200 -0.697973 0.157036 11 1 0 -3.968739 -1.242528 0.381629 12 6 0 -1.875745 -1.413048 -0.119100 13 1 0 -1.882336 -2.501195 -0.115786 14 6 0 0.659142 -1.319078 -0.486136 15 1 0 0.757571 -2.262419 0.082493 16 1 0 0.902107 -1.601661 -1.528018 17 6 0 0.658705 1.320214 -0.483627 18 1 0 0.901625 1.604894 -1.524948 19 1 0 0.756787 2.262487 0.086830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.443909 0.000000 3 O 1.445211 2.488242 0.000000 4 C 2.543169 3.751527 3.118591 0.000000 5 C 2.543190 3.751522 3.118653 1.424502 0.000000 6 C 3.843203 5.072154 4.145715 2.440733 1.389947 7 H 4.367544 5.482231 4.634590 3.432807 2.158428 8 C 4.792109 6.108582 4.944431 2.790600 2.408474 9 H 5.797411 7.114657 5.859690 3.879930 3.393631 10 C 4.792082 6.108576 4.944354 2.408474 2.790599 11 H 5.797366 7.114646 5.859565 3.393631 3.879928 12 C 3.843150 5.072149 4.145564 1.389946 2.440733 13 H 4.367461 5.482223 4.634349 2.158427 3.432806 14 C 1.786806 2.670011 2.639286 1.494079 2.447845 15 H 2.447358 3.226189 2.851203 2.174234 3.342625 16 H 2.442842 2.816036 3.574535 2.172209 3.047301 17 C 1.786810 2.669990 2.639318 2.447846 1.494078 18 H 2.442838 2.815988 3.574551 3.047370 2.172216 19 H 2.447360 3.226177 2.851233 3.342588 2.174225 6 7 8 9 10 6 C 0.000000 7 H 1.088173 0.000000 8 C 1.404148 2.166709 0.000000 9 H 2.158803 2.486915 1.089507 0.000000 10 C 2.431571 3.416244 1.394662 2.156398 0.000000 11 H 3.417138 4.313350 2.156398 2.483058 1.089507 12 C 2.825708 3.913859 2.431571 3.417137 1.404148 13 H 3.913859 5.001994 3.416243 4.313350 2.166709 14 C 3.745277 4.603852 4.272523 5.360013 3.817526 15 H 4.525798 5.449737 4.824764 5.890986 4.119152 16 H 4.335589 5.157023 4.874870 5.955027 4.392335 17 C 2.563044 2.827312 3.817518 4.709150 4.272510 18 H 3.120388 3.248999 4.392337 5.244105 4.874936 19 H 2.774252 2.658150 4.119119 4.844323 4.824691 11 12 13 14 15 11 H 0.000000 12 C 2.158803 0.000000 13 H 2.486915 1.088173 0.000000 14 C 4.709158 2.563045 2.827309 0.000000 15 H 4.844345 2.774243 2.658090 1.105857 0.000000 16 H 5.244128 3.120431 3.249105 1.106528 1.746779 17 C 5.359995 3.745268 4.603842 2.639293 3.628432 18 H 5.955107 4.335685 5.157145 3.112481 4.190552 19 H 5.890895 4.525725 5.449651 3.628420 4.524908 16 17 18 19 16 H 0.000000 17 C 3.112450 0.000000 18 H 3.206556 1.106527 0.000000 19 H 4.190524 1.105858 1.746779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756027 0.7145345 0.6375697 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1530474822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940695264945E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-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 16 0.001054478 0.000000233 0.000216586 2 8 -0.000760880 0.000001450 -0.002390060 3 8 0.003290837 0.000001957 0.000159245 4 6 -0.000201693 0.000001466 0.001013142 5 6 -0.000201494 -0.000003704 0.001013514 6 6 -0.000447112 -0.000040671 -0.000143614 7 1 -0.000037035 -0.000003437 -0.000013198 8 6 -0.000750012 0.000012989 -0.001483423 9 1 -0.000071786 -0.000004080 -0.000219376 10 6 -0.000750532 -0.000010641 -0.001484969 11 1 -0.000071839 0.000004474 -0.000219636 12 6 -0.000447799 0.000040632 -0.000145820 13 1 -0.000037138 0.000003436 -0.000013534 14 6 -0.000217753 -0.000146651 0.001504894 15 1 -0.000027518 0.000040155 0.000194251 16 1 -0.000038737 -0.000096908 0.000157005 17 6 -0.000217722 0.000143319 0.001504002 18 1 -0.000038815 0.000096451 0.000157011 19 1 -0.000027450 -0.000040470 0.000193980 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290837 RMS 0.000741526 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004542992 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.99068 # 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 16 0 1.691349 0.000142 0.140717 2 8 0 2.976088 0.001002 -0.518615 3 8 0 1.647208 -0.001261 1.585233 4 6 0 -0.701684 -0.711946 -0.355319 5 6 0 -0.701925 0.712382 -0.354032 6 6 0 -1.879265 1.412518 -0.117676 7 1 0 -1.886228 2.500666 -0.112568 8 6 0 -3.057644 0.696705 0.147985 9 1 0 -3.976174 1.240585 0.365967 10 6 0 -3.057393 -0.697973 0.146793 11 1 0 -3.975723 -1.242555 0.363866 12 6 0 -1.878769 -1.412907 -0.120141 13 1 0 -1.885350 -2.501065 -0.116928 14 6 0 0.657581 -1.320062 -0.475683 15 1 0 0.755323 -2.259924 0.099049 16 1 0 0.899129 -1.609979 -1.516018 17 6 0 0.657144 1.321175 -0.473180 18 1 0 0.898640 1.613176 -1.512944 19 1 0 0.754544 2.259962 0.103364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444048 0.000000 3 O 1.445192 2.488394 0.000000 4 C 2.545531 3.749796 3.128596 0.000000 5 C 2.545549 3.749791 3.128652 1.424329 0.000000 6 C 3.848487 5.072237 4.163494 2.440599 1.390031 7 H 4.372165 5.482273 4.650520 3.432631 2.158435 8 C 4.799810 6.110178 4.968749 2.790728 2.408667 9 H 5.806052 7.117092 5.886528 3.880067 3.393833 10 C 4.799787 6.110175 4.968681 2.408668 2.790727 11 H 5.806013 7.117084 5.886416 3.393833 3.880066 12 C 3.848441 5.072234 4.163359 1.390030 2.440598 13 H 4.372092 5.482268 4.650305 2.158434 3.432630 14 C 1.786495 2.668806 2.639313 1.493952 2.448241 15 H 2.446585 3.228791 2.847062 2.173834 3.341176 16 H 2.442309 2.811376 3.572864 2.171701 3.050729 17 C 1.786498 2.668787 2.639342 2.448241 1.493952 18 H 2.442306 2.811332 3.572878 3.050791 2.171708 19 H 2.446586 3.228780 2.847089 3.341142 2.173826 6 7 8 9 10 6 C 0.000000 7 H 1.088182 0.000000 8 C 1.404115 2.166651 0.000000 9 H 2.158819 2.486900 1.089504 0.000000 10 C 2.431482 3.416165 1.394679 2.156433 0.000000 11 H 3.417079 4.313314 2.156433 2.483141 1.089504 12 C 2.825426 3.913588 2.431481 3.417079 1.404115 13 H 3.913588 5.001733 3.416165 4.313314 2.166651 14 C 3.745765 4.604431 4.273079 5.360688 3.817788 15 H 4.524915 5.448467 4.825222 5.891678 4.120531 16 H 4.337087 5.159970 4.872961 5.952828 4.387570 17 C 2.562830 2.826656 3.817781 4.709384 4.273068 18 H 3.115091 3.241016 4.387572 5.237646 4.873021 19 H 2.775603 2.660497 4.120502 4.846419 4.825156 11 12 13 14 15 11 H 0.000000 12 C 2.158819 0.000000 13 H 2.486900 1.088182 0.000000 14 C 4.709390 2.562831 2.826654 0.000000 15 H 4.846438 2.775594 2.660441 1.105988 0.000000 16 H 5.237666 3.115129 3.241112 1.106659 1.746868 17 C 5.360672 3.745757 4.604422 2.641238 3.627857 18 H 5.952901 4.337174 5.160081 3.120561 4.197613 19 H 5.891596 4.524849 5.448389 3.627846 4.519888 16 17 18 19 16 H 0.000000 17 C 3.120534 0.000000 18 H 3.223157 1.106659 0.000000 19 H 4.197589 1.105989 1.746868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783074 0.7128264 0.6359042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0578929535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944444025455E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.44D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-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 16 0.001000273 0.000000195 0.000214200 2 8 -0.000778940 0.000001406 -0.002306573 3 8 0.003187482 0.000001816 0.000127780 4 6 -0.000195966 0.000001171 0.000975387 5 6 -0.000195788 -0.000003302 0.000975724 6 6 -0.000425583 -0.000039817 -0.000144165 7 1 -0.000035226 -0.000003367 -0.000013314 8 6 -0.000705841 0.000012990 -0.001435101 9 1 -0.000066666 -0.000004035 -0.000211785 10 6 -0.000706293 -0.000010701 -0.001436491 11 1 -0.000066710 0.000004416 -0.000212018 12 6 -0.000426174 0.000039805 -0.000146146 13 1 -0.000035314 0.000003369 -0.000013616 14 6 -0.000210628 -0.000142508 0.001469054 15 1 -0.000027034 0.000040742 0.000189613 16 1 -0.000036972 -0.000094655 0.000154896 17 6 -0.000210604 0.000139305 0.001468277 18 1 -0.000037045 0.000094220 0.000154913 19 1 -0.000026971 -0.000041051 0.000189363 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187482 RMS 0.000717545 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004724710 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.23503 # 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 16 0 1.693910 0.000143 0.141249 2 8 0 2.972050 0.001010 -0.531080 3 8 0 1.664270 -0.001251 1.586120 4 6 0 -0.702945 -0.711867 -0.348394 5 6 0 -0.703185 0.712288 -0.347104 6 6 0 -1.882231 1.412378 -0.118737 7 1 0 -1.889178 2.500536 -0.113726 8 6 0 -3.062691 0.696723 0.137761 9 1 0 -3.982936 1.240641 0.348274 10 6 0 -3.062443 -0.697974 0.136559 11 1 0 -3.982490 -1.242581 0.346154 12 6 0 -1.881739 -1.412767 -0.121215 13 1 0 -1.888307 -2.500935 -0.118111 14 6 0 0.656020 -1.321047 -0.465146 15 1 0 0.753047 -2.257327 0.115771 16 1 0 0.896207 -1.618392 -1.503837 17 6 0 0.655583 1.322137 -0.462649 18 1 0 0.895711 1.621554 -1.500758 19 1 0 0.752272 2.257336 0.120066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444185 0.000000 3 O 1.445176 2.488540 0.000000 4 C 2.547866 3.747953 3.138635 0.000000 5 C 2.547882 3.747948 3.138684 1.424155 0.000000 6 C 3.853671 5.072083 4.181215 2.440466 1.390118 7 H 4.376699 5.482094 4.666413 3.432455 2.158443 8 C 4.807336 6.111420 4.992903 2.790855 2.408860 9 H 5.814487 7.119113 5.913163 3.880202 3.394035 10 C 4.807316 6.111418 4.992842 2.408860 2.790854 11 H 5.814453 7.119107 5.913063 3.394035 3.880201 12 C 3.853630 5.072082 4.181095 1.390117 2.440466 13 H 4.376635 5.482092 4.666222 2.158443 3.432455 14 C 1.786190 2.667616 2.639342 1.493827 2.448637 15 H 2.445822 3.231482 2.842909 2.173433 3.339683 16 H 2.441781 2.806749 3.571121 2.171204 3.054203 17 C 1.786193 2.667598 2.639368 2.448637 1.493826 18 H 2.441778 2.806710 3.571134 3.054259 2.171209 19 H 2.445823 3.231472 2.842934 3.339652 2.173426 6 7 8 9 10 6 C 0.000000 7 H 1.088191 0.000000 8 C 1.404080 2.166592 0.000000 9 H 2.158832 2.486886 1.089501 0.000000 10 C 2.431392 3.416089 1.394697 2.156468 0.000000 11 H 3.417020 4.313278 2.156469 2.483222 1.089501 12 C 2.825147 3.913318 2.431392 3.417019 1.404080 13 H 3.913318 5.001473 3.416089 4.313278 2.166592 14 C 3.746242 4.605000 4.273605 5.361325 3.818015 15 H 4.523983 5.447136 4.825635 5.892315 4.121891 16 H 4.338639 5.162979 4.871086 5.950666 4.382806 17 C 2.562599 2.825983 3.818009 4.709574 4.273596 18 H 3.109774 3.232967 4.382808 5.231177 4.871140 19 H 2.776974 2.662905 4.121865 4.848499 4.825576 11 12 13 14 15 11 H 0.000000 12 C 2.158832 0.000000 13 H 2.486886 1.088192 0.000000 14 C 4.709580 2.562601 2.825981 0.000000 15 H 4.848516 2.776966 2.662855 1.106120 0.000000 16 H 5.231194 3.109808 3.233054 1.106789 1.746959 17 C 5.361312 3.746235 4.604993 2.643185 3.627208 18 H 5.950731 4.338718 5.163079 3.128712 4.204669 19 H 5.892242 4.523924 5.447066 3.627198 4.514666 16 17 18 19 16 H 0.000000 17 C 3.128688 0.000000 18 H 3.239948 1.106789 0.000000 19 H 4.204646 1.106120 1.746958 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809149 0.7111586 0.6342794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9647865941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948073043576E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.50D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.02D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-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 16 0.000948108 0.000000163 0.000211123 2 8 -0.000794527 0.000001367 -0.002224103 3 8 0.003084766 0.000001683 0.000097360 4 6 -0.000190152 0.000000831 0.000938794 5 6 -0.000189999 -0.000002860 0.000939097 6 6 -0.000404543 -0.000038970 -0.000144121 7 1 -0.000033457 -0.000003299 -0.000013351 8 6 -0.000663484 0.000012948 -0.001387711 9 1 -0.000061775 -0.000003995 -0.000204387 10 6 -0.000663877 -0.000010718 -0.001388965 11 1 -0.000061811 0.000004363 -0.000204596 12 6 -0.000405053 0.000038983 -0.000145893 13 1 -0.000033532 0.000003303 -0.000013623 14 6 -0.000203521 -0.000138309 0.001433007 15 1 -0.000026518 0.000041297 0.000184896 16 1 -0.000035297 -0.000092338 0.000152723 17 6 -0.000203504 0.000135228 0.001432334 18 1 -0.000035364 0.000091924 0.000152751 19 1 -0.000026460 -0.000041600 0.000184666 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084766 RMS 0.000693955 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004918177 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.47938 # 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 16 0 1.696411 0.000144 0.141791 2 8 0 2.967797 0.001017 -0.543507 3 8 0 1.681332 -0.001243 1.586875 4 6 0 -0.704206 -0.711787 -0.341505 5 6 0 -0.704445 0.712193 -0.340213 6 6 0 -1.885141 1.412240 -0.119831 7 1 0 -1.892071 2.500407 -0.114923 8 6 0 -3.067597 0.696742 0.127545 9 1 0 -3.989485 1.240695 0.330627 10 6 0 -3.067352 -0.697976 0.126335 11 1 0 -3.989045 -1.242606 0.328489 12 6 0 -1.884653 -1.412628 -0.122321 13 1 0 -1.891207 -2.500805 -0.119331 14 6 0 0.654459 -1.322032 -0.454527 15 1 0 0.750745 -2.254628 0.132657 16 1 0 0.893339 -1.626897 -1.491476 17 6 0 0.654022 1.323100 -0.452034 18 1 0 0.892836 1.630024 -1.488390 19 1 0 0.749974 2.254606 0.136932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444319 0.000000 3 O 1.445163 2.488679 0.000000 4 C 2.550173 3.745998 3.148700 0.000000 5 C 2.550187 3.745993 3.148744 1.423980 0.000000 6 C 3.858753 5.071692 4.198870 2.440335 1.390207 7 H 4.381144 5.481693 4.682262 3.432281 2.158453 8 C 4.814688 6.112309 5.016887 2.790981 2.409050 9 H 5.822718 7.120723 5.939591 3.880336 3.394235 10 C 4.814670 6.112308 5.016833 2.409050 2.790981 11 H 5.822688 7.120719 5.939503 3.394235 3.880335 12 C 3.858717 5.071693 4.198763 1.390207 2.440335 13 H 4.381088 5.481694 4.682092 2.158453 3.432281 14 C 1.785891 2.666442 2.639370 1.493702 2.449033 15 H 2.445069 3.234263 2.838748 2.173032 3.338145 16 H 2.441259 2.802165 3.569304 2.170717 3.057722 17 C 1.785894 2.666426 2.639394 2.449033 1.493702 18 H 2.441256 2.802130 3.569315 3.057772 2.170722 19 H 2.445070 3.234254 2.838770 3.338117 2.173026 6 7 8 9 10 6 C 0.000000 7 H 1.088201 0.000000 8 C 1.404042 2.166532 0.000000 9 H 2.158843 2.486873 1.089498 0.000000 10 C 2.431302 3.416013 1.394718 2.156505 0.000000 11 H 3.416959 4.313243 2.156505 2.483302 1.089498 12 C 2.824869 3.913050 2.431302 3.416959 1.404042 13 H 3.913050 5.001215 3.416013 4.313243 2.166532 14 C 3.746710 4.605561 4.274103 5.361927 3.818209 15 H 4.523004 5.445744 4.826007 5.892899 4.123235 16 H 4.340244 5.166048 4.869244 5.948539 4.378045 17 C 2.562353 2.825294 3.818204 4.709725 4.274094 18 H 3.104440 3.224855 4.378047 5.224698 4.869293 19 H 2.778370 2.665380 4.123212 4.850568 4.825954 11 12 13 14 15 11 H 0.000000 12 C 2.158843 0.000000 13 H 2.486873 1.088201 0.000000 14 C 4.709730 2.562354 2.825293 0.000000 15 H 4.850582 2.778363 2.665335 1.106251 0.000000 16 H 5.224713 3.104470 3.224933 1.106919 1.747051 17 C 5.361915 3.746704 4.605555 2.645134 3.626480 18 H 5.948599 4.340314 5.166137 3.136931 4.211711 19 H 5.892834 4.522950 5.445681 3.626471 4.509236 16 17 18 19 16 H 0.000000 17 C 3.136909 0.000000 18 H 3.256923 1.106919 0.000000 19 H 4.211690 1.106251 1.747050 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834279 0.7095309 0.6326949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8737400743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951584258709E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-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 16 0.000897930 0.000000131 0.000207470 2 8 -0.000807805 0.000001330 -0.002142703 3 8 0.002982879 0.000001561 0.000068060 4 6 -0.000184266 0.000000474 0.000903253 5 6 -0.000184129 -0.000002406 0.000903531 6 6 -0.000384066 -0.000038133 -0.000143571 7 1 -0.000031730 -0.000003232 -0.000013322 8 6 -0.000622856 0.000012909 -0.001341224 9 1 -0.000057102 -0.000003957 -0.000197163 10 6 -0.000623194 -0.000010738 -0.001342346 11 1 -0.000057132 0.000004313 -0.000197348 12 6 -0.000384501 0.000038168 -0.000145150 13 1 -0.000031795 0.000003238 -0.000013564 14 6 -0.000196443 -0.000134036 0.001396816 15 1 -0.000025977 0.000041820 0.000180105 16 1 -0.000033698 -0.000089961 0.000150495 17 6 -0.000196432 0.000131070 0.001396235 18 1 -0.000033760 0.000089566 0.000150531 19 1 -0.000025922 -0.000042115 0.000179893 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982879 RMS 0.000670764 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 = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005126454 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.72373 # 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 16 0 1.698853 0.000144 0.142339 2 8 0 2.963332 0.001025 -0.555893 3 8 0 1.698389 -0.001234 1.587493 4 6 0 -0.705466 -0.711707 -0.334651 5 6 0 -0.705704 0.712099 -0.333358 6 6 0 -1.887995 1.412102 -0.120955 7 1 0 -1.894906 2.500279 -0.116156 8 6 0 -3.072362 0.696761 0.117337 9 1 0 -3.995825 1.240749 0.313024 10 6 0 -3.072119 -0.697979 0.116119 11 1 0 -3.995390 -1.242630 0.310870 12 6 0 -1.887511 -1.412490 -0.123457 13 1 0 -1.894048 -2.500677 -0.120585 14 6 0 0.652899 -1.323017 -0.443827 15 1 0 0.748417 -2.251823 0.149701 16 1 0 0.890523 -1.635491 -1.478935 17 6 0 0.652462 1.324062 -0.441338 18 1 0 0.890014 1.638584 -1.475842 19 1 0 0.747651 2.251770 0.153958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444450 0.000000 3 O 1.445155 2.488812 0.000000 4 C 2.552450 3.743930 3.158786 0.000000 5 C 2.552462 3.743925 3.158825 1.423806 0.000000 6 C 3.863733 5.071063 4.216452 2.440206 1.390299 7 H 4.385499 5.481069 4.698059 3.432108 2.158464 8 C 4.821866 6.112846 5.040696 2.791106 2.409238 9 H 5.830746 7.121924 5.965808 3.880468 3.394433 10 C 4.821850 6.112845 5.040649 2.409239 2.791105 11 H 5.830719 7.121921 5.965731 3.394433 3.880467 12 C 3.863701 5.071065 4.216358 1.390299 2.440206 13 H 4.385450 5.481071 4.697909 2.158464 3.432107 14 C 1.785599 2.665285 2.639398 1.493578 2.449429 15 H 2.444327 3.237133 2.834579 2.172632 3.336562 16 H 2.440743 2.797629 3.567411 2.170240 3.061285 17 C 1.785602 2.665271 2.639418 2.449430 1.493578 18 H 2.440740 2.797597 3.567421 3.061329 2.170245 19 H 2.444328 3.237125 2.834599 3.336537 2.172626 6 7 8 9 10 6 C 0.000000 7 H 1.088210 0.000000 8 C 1.404001 2.166472 0.000000 9 H 2.158853 2.486860 1.089495 0.000000 10 C 2.431213 3.415939 1.394741 2.156542 0.000000 11 H 3.416897 4.313207 2.156542 2.483380 1.089496 12 C 2.824594 3.912784 2.431213 3.416897 1.404001 13 H 3.912784 5.000958 3.415939 4.313207 2.166472 14 C 3.747168 4.606113 4.274574 5.362495 3.818373 15 H 4.521976 5.444292 4.826339 5.893434 4.124568 16 H 4.341900 5.169175 4.867437 5.946450 4.373289 17 C 2.562093 2.824591 3.818368 4.709838 4.274566 18 H 3.099089 3.216683 4.373291 5.218212 4.867481 19 H 2.779793 2.667925 4.124547 4.852631 4.826292 11 12 13 14 15 11 H 0.000000 12 C 2.158853 0.000000 13 H 2.486860 1.088210 0.000000 14 C 4.709843 2.562094 2.824590 0.000000 15 H 4.852644 2.779786 2.667884 1.106381 0.000000 16 H 5.218226 3.099116 3.216752 1.107047 1.747145 17 C 5.362485 3.747163 4.606107 2.647081 3.625671 18 H 5.946503 4.341963 5.169255 3.145212 4.218732 19 H 5.893376 4.521929 5.444235 3.625662 4.503595 16 17 18 19 16 H 0.000000 17 C 3.145192 0.000000 18 H 3.274076 1.107047 0.000000 19 H 4.218714 1.106382 1.747144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858490 0.7079433 0.6311503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7847641214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954979614031E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-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 16 0.000849677 0.000000104 0.000203381 2 8 -0.000818843 0.000001297 -0.002062467 3 8 0.002881966 0.000001444 0.000039976 4 6 -0.000178301 0.000000164 0.000868695 5 6 -0.000178183 -0.000002005 0.000868948 6 6 -0.000364220 -0.000037307 -0.000142588 7 1 -0.000030051 -0.000003165 -0.000013241 8 6 -0.000583868 0.000012920 -0.001295598 9 1 -0.000052641 -0.000003922 -0.000190105 10 6 -0.000584158 -0.000010808 -0.001296592 11 1 -0.000052665 0.000004266 -0.000190268 12 6 -0.000364593 0.000037358 -0.000143987 13 1 -0.000030105 0.000003173 -0.000013455 14 6 -0.000189423 -0.000129724 0.001360513 15 1 -0.000025414 0.000042306 0.000175252 16 1 -0.000032170 -0.000087524 0.000148211 17 6 -0.000189416 0.000126870 0.001360019 18 1 -0.000032229 0.000087146 0.000148254 19 1 -0.000025364 -0.000042596 0.000175053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881966 RMS 0.000647975 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005348372 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.96808 # 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 16 0 1.701236 0.000144 0.142894 2 8 0 2.958654 0.001033 -0.568234 3 8 0 1.715437 -0.001226 1.587973 4 6 0 -0.706723 -0.711626 -0.327832 5 6 0 -0.706961 0.712004 -0.326537 6 6 0 -1.890792 1.411966 -0.122108 7 1 0 -1.897681 2.500153 -0.117422 8 6 0 -3.076987 0.696782 0.107137 9 1 0 -4.001957 1.240802 0.295463 10 6 0 -3.076746 -0.697983 0.105912 11 1 0 -4.001526 -1.242653 0.293294 12 6 0 -1.890311 -1.412354 -0.124621 13 1 0 -1.896829 -2.500550 -0.121871 14 6 0 0.651340 -1.324000 -0.433047 15 1 0 0.746067 -2.248909 0.166901 16 1 0 0.887758 -1.644169 -1.466213 17 6 0 0.650903 1.325023 -0.430562 18 1 0 0.887244 1.647229 -1.463112 19 1 0 0.745304 2.248825 0.171140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444577 0.000000 3 O 1.445149 2.488940 0.000000 4 C 2.554695 3.741746 3.168886 0.000000 5 C 2.554706 3.741742 3.168921 1.423631 0.000000 6 C 3.868608 5.070196 4.233955 2.440079 1.390393 7 H 4.389762 5.480221 4.713798 3.431935 2.158476 8 C 4.828871 6.113031 5.064328 2.791229 2.409425 9 H 5.838572 7.122717 5.991812 3.880598 3.394630 10 C 4.828857 6.113031 5.064286 2.409425 2.791229 11 H 5.838549 7.122716 5.991744 3.394630 3.880597 12 C 3.868581 5.070198 4.233872 1.390393 2.440079 13 H 4.389720 5.480225 4.713666 2.158476 3.431935 14 C 1.785314 2.664148 2.639423 1.493455 2.449825 15 H 2.443597 3.240093 2.830407 2.172233 3.334933 16 H 2.440233 2.793146 3.565440 2.169774 3.064889 17 C 1.785316 2.664135 2.639441 2.449825 1.493455 18 H 2.440231 2.793117 3.565449 3.064929 2.169778 19 H 2.443598 3.240086 2.830424 3.334911 2.172228 6 7 8 9 10 6 C 0.000000 7 H 1.088219 0.000000 8 C 1.403959 2.166411 0.000000 9 H 2.158861 2.486848 1.089493 0.000000 10 C 2.431124 3.415867 1.394766 2.156579 0.000000 11 H 3.416835 4.313171 2.156579 2.483456 1.089493 12 C 2.824321 3.912520 2.431124 3.416834 1.403959 13 H 3.912520 5.000705 3.415867 4.313171 2.166411 14 C 3.747617 4.606656 4.275018 5.363032 3.818508 15 H 4.520902 5.442778 4.826635 5.893924 4.125893 16 H 4.343607 5.172361 4.865664 5.944399 4.368540 17 C 2.561819 2.823875 3.818504 4.709917 4.275012 18 H 3.093724 3.208453 4.368542 5.211723 4.865704 19 H 2.781246 2.670544 4.125875 4.854694 4.826593 11 12 13 14 15 11 H 0.000000 12 C 2.158861 0.000000 13 H 2.486848 1.088219 0.000000 14 C 4.709921 2.561820 2.823874 0.000000 15 H 4.854705 2.781240 2.670507 1.106511 0.000000 16 H 5.211735 3.093748 3.208515 1.107174 1.747240 17 C 5.363024 3.747612 4.606651 2.649024 3.624777 18 H 5.944447 4.343663 5.172432 3.153551 4.225726 19 H 5.893873 4.520859 5.442728 3.624769 4.497736 16 17 18 19 16 H 0.000000 17 C 3.153534 0.000000 18 H 3.291399 1.107174 0.000000 19 H 4.225710 1.106511 1.747240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881805 0.7063956 0.6296454 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6978658957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958261055817E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000803287 0.000000080 0.000198943 2 8 -0.000827749 0.000001264 -0.001983447 3 8 0.002782150 0.000001339 0.000013140 4 6 -0.000172372 -0.000000263 0.000835083 5 6 -0.000172269 -0.000001492 0.000835307 6 6 -0.000344834 -0.000036488 -0.000141275 7 1 -0.000028419 -0.000003100 -0.000013118 8 6 -0.000546564 0.000012819 -0.001250775 9 1 -0.000048383 -0.000003890 -0.000183204 10 6 -0.000546811 -0.000010766 -0.001251661 11 1 -0.000048403 0.000004222 -0.000183347 12 6 -0.000345151 0.000036557 -0.000142509 13 1 -0.000028466 0.000003108 -0.000013308 14 6 -0.000182462 -0.000125362 0.001324147 15 1 -0.000024834 0.000042758 0.000170339 16 1 -0.000030709 -0.000085035 0.000145877 17 6 -0.000182460 0.000122614 0.001323727 18 1 -0.000030763 0.000084674 0.000145927 19 1 -0.000024787 -0.000043040 0.000170155 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782150 RMS 0.000625591 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005585497 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.21244 # 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 16 0 1.703559 0.000145 0.143455 2 8 0 2.953764 0.001041 -0.580529 3 8 0 1.732472 -0.001218 1.588312 4 6 0 -0.707978 -0.711546 -0.321047 5 6 0 -0.708215 0.711910 -0.319750 6 6 0 -1.893530 1.411831 -0.123288 7 1 0 -1.900396 2.500028 -0.118719 8 6 0 -3.081472 0.696803 0.096945 9 1 0 -4.007883 1.240854 0.277944 10 6 0 -3.081234 -0.697988 0.095713 11 1 0 -4.007455 -1.242675 0.275761 12 6 0 -1.893052 -1.412218 -0.125812 13 1 0 -1.899549 -2.500424 -0.123185 14 6 0 0.649783 -1.324980 -0.422188 15 1 0 0.743694 -2.245884 0.184251 16 1 0 0.885044 -1.652929 -1.453311 17 6 0 0.649346 1.325981 -0.419707 18 1 0 0.884524 1.655956 -1.450202 19 1 0 0.742935 2.245769 0.188474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444702 0.000000 3 O 1.445147 2.489063 0.000000 4 C 2.556908 3.739447 3.178995 0.000000 5 C 2.556917 3.739442 3.179026 1.423457 0.000000 6 C 3.873379 5.069089 4.251373 2.439954 1.390489 7 H 4.393933 5.479149 4.729473 3.431764 2.158489 8 C 4.835703 6.112866 5.087776 2.791351 2.409609 9 H 5.846197 7.123106 6.017598 3.880726 3.394824 10 C 4.835692 6.112867 5.087740 2.409609 2.791351 11 H 5.846178 7.123106 6.017539 3.394824 3.880725 12 C 3.873356 5.069092 4.251301 1.390489 2.439954 13 H 4.393897 5.479154 4.729358 2.158489 3.431764 14 C 1.785036 2.663031 2.639445 1.493334 2.450220 15 H 2.442878 3.243143 2.826233 2.171836 3.333258 16 H 2.439730 2.788722 3.563391 2.169318 3.068534 17 C 1.785037 2.663019 2.639462 2.450220 1.493334 18 H 2.439728 2.788697 3.563399 3.068569 2.169322 19 H 2.442879 3.243137 2.826249 3.333238 2.171831 6 7 8 9 10 6 C 0.000000 7 H 1.088228 0.000000 8 C 1.403914 2.166350 0.000000 9 H 2.158867 2.486837 1.089490 0.000000 10 C 2.431036 3.415796 1.394792 2.156617 0.000000 11 H 3.416771 4.313136 2.156617 2.483531 1.089490 12 C 2.824051 3.912260 2.431036 3.416771 1.403914 13 H 3.912260 5.000454 3.415796 4.313136 2.166350 14 C 3.748056 4.607190 4.275439 5.363539 3.818616 15 H 4.519780 5.441203 4.826897 5.894371 4.127214 16 H 4.345364 5.175603 4.863927 5.942387 4.363799 17 C 2.561534 2.823148 3.818613 4.709963 4.275434 18 H 3.088346 3.200169 4.363801 5.205232 4.863963 19 H 2.782732 2.673240 4.127198 4.856761 4.826860 11 12 13 14 15 11 H 0.000000 12 C 2.158868 0.000000 13 H 2.486837 1.088228 0.000000 14 C 4.709966 2.561535 2.823148 0.000000 15 H 4.856771 2.782726 2.673208 1.106640 0.000000 16 H 5.205242 3.088367 3.200225 1.107300 1.747337 17 C 5.363532 3.748052 4.607186 2.650963 3.623795 18 H 5.942430 4.345414 5.175666 3.161945 4.232686 19 H 5.894326 4.519743 5.441158 3.623788 4.491656 16 17 18 19 16 H 0.000000 17 C 3.161929 0.000000 18 H 3.308887 1.107300 0.000000 19 H 4.232671 1.106640 1.747337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904245 0.7048876 0.6281799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6130517302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961430532618E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-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 16 0.000758709 0.000000058 0.000194230 2 8 -0.000834602 0.000001232 -0.001905703 3 8 0.002683526 0.000001241 -0.000012406 4 6 -0.000166418 -0.000000666 0.000802352 5 6 -0.000166330 -0.000001006 0.000802552 6 6 -0.000326068 -0.000035680 -0.000139651 7 1 -0.000026837 -0.000003035 -0.000012959 8 6 -0.000510817 0.000012744 -0.001206764 9 1 -0.000044323 -0.000003858 -0.000176452 10 6 -0.000511029 -0.000010749 -0.001207549 11 1 -0.000044338 0.000004178 -0.000176578 12 6 -0.000326335 0.000035763 -0.000140734 13 1 -0.000026877 0.000003045 -0.000013126 14 6 -0.000175576 -0.000120969 0.001287754 15 1 -0.000024240 0.000043171 0.000165377 16 1 -0.000029312 -0.000082498 0.000143495 17 6 -0.000175577 0.000118323 0.001287404 18 1 -0.000029362 0.000082153 0.000143552 19 1 -0.000024196 -0.000043446 0.000165205 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683526 RMS 0.000603614 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005838521 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.45679 # 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 16 0 1.705824 0.000145 0.144020 2 8 0 2.948663 0.001049 -0.592774 3 8 0 1.749490 -0.001211 1.588509 4 6 0 -0.709228 -0.711466 -0.314294 5 6 0 -0.709464 0.711817 -0.312996 6 6 0 -1.896209 1.411698 -0.124496 7 1 0 -1.903049 2.499904 -0.120044 8 6 0 -3.085819 0.696825 0.086761 9 1 0 -4.013605 1.240906 0.260466 10 6 0 -3.085581 -0.697993 0.085523 11 1 0 -4.013180 -1.242697 0.258271 12 6 0 -1.895733 -1.412085 -0.127028 13 1 0 -1.902206 -2.500299 -0.124527 14 6 0 0.648229 -1.325957 -0.411252 15 1 0 0.741300 -2.242747 0.201749 16 1 0 0.882379 -1.661768 -1.440229 17 6 0 0.647792 1.326935 -0.408774 18 1 0 0.881853 1.664762 -1.437110 19 1 0 0.740545 2.242600 0.205956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444824 0.000000 3 O 1.445149 2.489180 0.000000 4 C 2.559085 3.737030 3.189109 0.000000 5 C 2.559093 3.737026 3.189135 1.423284 0.000000 6 C 3.878044 5.067741 4.268702 2.439831 1.390586 7 H 4.398010 5.477852 4.745079 3.431595 2.158502 8 C 4.842363 6.112352 5.111038 2.791472 2.409791 9 H 5.853624 7.123092 6.043163 3.880852 3.395017 10 C 4.842353 6.112353 5.111007 2.409791 2.791472 11 H 5.853607 7.123092 6.043111 3.395017 3.880852 12 C 3.878024 5.067745 4.268639 1.390586 2.439831 13 H 4.397979 5.477858 4.744978 2.158502 3.431595 14 C 1.784764 2.661934 2.639464 1.493214 2.450613 15 H 2.442172 3.246281 2.822062 2.171440 3.331535 16 H 2.439233 2.784362 3.561261 2.168874 3.072218 17 C 1.784765 2.661924 2.639479 2.450614 1.493214 18 H 2.439232 2.784340 3.561268 3.072249 2.168877 19 H 2.442172 3.246276 2.822076 3.331517 2.171436 6 7 8 9 10 6 C 0.000000 7 H 1.088237 0.000000 8 C 1.403868 2.166288 0.000000 9 H 2.158873 2.486827 1.089488 0.000000 10 C 2.430949 3.415727 1.394819 2.156655 0.000000 11 H 3.416708 4.313101 2.156655 2.483603 1.089488 12 C 2.823784 3.912002 2.430949 3.416707 1.403868 13 H 3.912002 5.000205 3.415726 4.313101 2.166288 14 C 3.748486 4.607715 4.275837 5.364017 3.818699 15 H 4.518612 5.439565 4.827126 5.894777 4.128534 16 H 4.347171 5.178901 4.862227 5.940415 4.359070 17 C 2.561238 2.822412 3.818696 4.709979 4.275832 18 H 3.082957 3.191834 4.359072 5.198743 4.862259 19 H 2.784253 2.676018 4.128521 4.858837 4.827094 11 12 13 14 15 11 H 0.000000 12 C 2.158873 0.000000 13 H 2.486827 1.088237 0.000000 14 C 4.709982 2.561238 2.822412 0.000000 15 H 4.858845 2.784248 2.675988 1.106768 0.000000 16 H 5.198752 3.082976 3.191883 1.107424 1.747436 17 C 5.364011 3.748483 4.607712 2.652893 3.622721 18 H 5.940453 4.347215 5.178957 3.170388 4.239603 19 H 5.894737 4.518579 5.439526 3.622715 4.485349 16 17 18 19 16 H 0.000000 17 C 3.170375 0.000000 18 H 3.326531 1.107424 0.000000 19 H 4.239590 1.106769 1.747435 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925830 0.7034192 0.6267535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5303268622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964489993768E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.57D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 16 0.000715895 0.000000038 0.000189301 2 8 -0.000839483 0.000001200 -0.001829283 3 8 0.002586176 0.000001151 -0.000036637 4 6 -0.000160478 -0.000001080 0.000770474 5 6 -0.000160401 -0.000000514 0.000770650 6 6 -0.000307883 -0.000034882 -0.000137764 7 1 -0.000025306 -0.000002971 -0.000012771 8 6 -0.000476605 0.000012657 -0.001163545 9 1 -0.000040454 -0.000003828 -0.000169844 10 6 -0.000476785 -0.000010721 -0.001164237 11 1 -0.000040466 0.000004137 -0.000169954 12 6 -0.000308107 0.000034977 -0.000138712 13 1 -0.000025339 0.000002982 -0.000012917 14 6 -0.000168769 -0.000116553 0.001251373 15 1 -0.000023634 0.000043545 0.000160371 16 1 -0.000027975 -0.000079918 0.000141070 17 6 -0.000168775 0.000114006 0.001251082 18 1 -0.000028020 0.000079586 0.000141131 19 1 -0.000023593 -0.000043814 0.000160210 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586176 RMS 0.000582044 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006108676 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.70114 # 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 16 0 1.708030 0.000145 0.144590 2 8 0 2.943352 0.001057 -0.604967 3 8 0 1.766488 -0.001204 1.588560 4 6 0 -0.710472 -0.711387 -0.307574 5 6 0 -0.710708 0.711724 -0.306274 6 6 0 -1.898827 1.411567 -0.125729 7 1 0 -1.905640 2.499782 -0.121397 8 6 0 -3.090026 0.696848 0.076586 9 1 0 -4.019123 1.240956 0.243028 10 6 0 -3.089790 -0.697999 0.075342 11 1 0 -4.018701 -1.242717 0.240822 12 6 0 -1.898353 -1.411952 -0.128269 13 1 0 -1.904800 -2.500176 -0.125894 14 6 0 0.646677 -1.326929 -0.400241 15 1 0 0.738886 -2.239494 0.219389 16 1 0 0.879762 -1.670681 -1.426966 17 6 0 0.646240 1.327885 -0.397765 18 1 0 0.879231 1.673643 -1.423838 19 1 0 0.738134 2.239315 0.223581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.444942 0.000000 3 O 1.445154 2.489292 0.000000 4 C 2.561226 3.734495 3.199221 0.000000 5 C 2.561233 3.734491 3.199244 1.423111 0.000000 6 C 3.882602 5.066153 4.285936 2.439710 1.390684 7 H 4.401993 5.476330 4.760610 3.431427 2.158517 8 C 4.848851 6.111489 5.134109 2.791591 2.409970 9 H 5.860852 7.122676 6.068502 3.880976 3.395207 10 C 4.848843 6.111490 5.134082 2.409970 2.791591 11 H 5.860838 7.122677 6.068458 3.395207 3.880976 12 C 3.882585 5.066157 4.285881 1.390684 2.439710 13 H 4.401966 5.476336 4.760523 2.158517 3.431427 14 C 1.784498 2.660860 2.639480 1.493095 2.451006 15 H 2.441478 3.249508 2.817896 2.171046 3.329764 16 H 2.438744 2.780071 3.559050 2.168440 3.075939 17 C 1.784500 2.660851 2.639492 2.451006 1.493095 18 H 2.438743 2.780052 3.559056 3.075966 2.168443 19 H 2.441479 3.249503 2.817908 3.329748 2.171042 6 7 8 9 10 6 C 0.000000 7 H 1.088245 0.000000 8 C 1.403820 2.166227 0.000000 9 H 2.158876 2.486818 1.089485 0.000000 10 C 2.430862 3.415659 1.394848 2.156693 0.000000 11 H 3.416643 4.313066 2.156693 2.483674 1.089485 12 C 2.823520 3.911747 2.430862 3.416643 1.403820 13 H 3.911747 4.999960 3.415658 4.313066 2.166227 14 C 3.748907 4.608231 4.276212 5.364468 3.818759 15 H 4.517397 5.437866 4.827325 5.895146 4.129857 16 H 4.349026 5.182252 4.860564 5.938484 4.354353 17 C 2.560932 2.821669 3.818756 4.709967 4.276208 18 H 3.077560 3.183452 4.354354 5.192257 4.860592 19 H 2.785812 2.678879 4.129845 4.860926 4.827297 11 12 13 14 15 11 H 0.000000 12 C 2.158876 0.000000 13 H 2.486818 1.088245 0.000000 14 C 4.709969 2.560933 2.821668 0.000000 15 H 4.860932 2.785807 2.678853 1.106896 0.000000 16 H 5.192265 3.077577 3.183495 1.107546 1.747535 17 C 5.364463 3.748905 4.608228 2.654814 3.621553 18 H 5.938518 4.349065 5.182302 3.178877 4.246472 19 H 5.895111 4.517368 5.437831 3.621548 4.478810 16 17 18 19 16 H 0.000000 17 C 3.178865 0.000000 18 H 3.344325 1.107546 0.000000 19 H 4.246461 1.106896 1.747535 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946578 0.7019903 0.6253660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4496957783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967441387427E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-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 16 0.000674804 0.000000022 0.000184200 2 8 -0.000842467 0.000001167 -0.001754225 3 8 0.002490171 0.000001070 -0.000059541 4 6 -0.000154561 -0.000001502 0.000739418 5 6 -0.000154496 -0.000000017 0.000739578 6 6 -0.000290284 -0.000034095 -0.000135650 7 1 -0.000023825 -0.000002909 -0.000012557 8 6 -0.000443887 0.000012562 -0.001121107 9 1 -0.000036770 -0.000003798 -0.000163378 10 6 -0.000444040 -0.000010685 -0.001121717 11 1 -0.000036779 0.000004096 -0.000163473 12 6 -0.000290473 0.000034202 -0.000136472 13 1 -0.000023852 0.000002920 -0.000012685 14 6 -0.000162051 -0.000112126 0.001215034 15 1 -0.000023019 0.000043880 0.000155328 16 1 -0.000026694 -0.000077298 0.000138603 17 6 -0.000162060 0.000109674 0.001214797 18 1 -0.000026736 0.000076980 0.000138669 19 1 -0.000022981 -0.000044142 0.000155177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490171 RMS 0.000560883 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006397112 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.94549 # 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 16 0 1.710176 0.000145 0.145164 2 8 0 2.937831 0.001065 -0.617104 3 8 0 1.783463 -0.001197 1.588465 4 6 0 -0.711711 -0.711308 -0.300885 5 6 0 -0.711946 0.711631 -0.299584 6 6 0 -1.901383 1.411437 -0.126987 7 1 0 -1.908167 2.499662 -0.122775 8 6 0 -3.094095 0.696872 0.066420 9 1 0 -4.024440 1.241005 0.225632 10 6 0 -3.093860 -0.698006 0.065171 11 1 0 -4.024021 -1.242737 0.223415 12 6 0 -1.900911 -1.411822 -0.129534 13 1 0 -1.907330 -2.500054 -0.127286 14 6 0 0.645129 -1.327894 -0.389155 15 1 0 0.736453 -2.236123 0.237168 16 1 0 0.877194 -1.679665 -1.413523 17 6 0 0.644692 1.328828 -0.386681 18 1 0 0.876657 1.682595 -1.410384 19 1 0 0.735705 2.235911 0.241345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445057 0.000000 3 O 1.445161 2.489399 0.000000 4 C 2.563330 3.731839 3.209329 0.000000 5 C 2.563336 3.731836 3.209349 1.422939 0.000000 6 C 3.887052 5.064322 4.303069 2.439592 1.390784 7 H 4.405880 5.474581 4.776062 3.431261 2.158531 8 C 4.855167 6.110277 5.156985 2.791709 2.410147 9 H 5.867882 7.121859 6.093613 3.881098 3.395395 10 C 4.855160 6.110278 5.156961 2.410147 2.791708 11 H 5.867870 7.121861 6.093575 3.395395 3.881098 12 C 3.887038 5.064326 4.303022 1.390784 2.439592 13 H 4.405857 5.474588 4.775986 2.158531 3.431261 14 C 1.784240 2.659808 2.639491 1.492978 2.451396 15 H 2.440798 3.252823 2.813739 2.170655 3.327945 16 H 2.438263 2.775854 3.556756 2.168017 3.079695 17 C 1.784241 2.659800 2.639502 2.451396 1.492978 18 H 2.438262 2.775837 3.556761 3.079719 2.168019 19 H 2.440798 3.252819 2.813749 3.327931 2.170651 6 7 8 9 10 6 C 0.000000 7 H 1.088254 0.000000 8 C 1.403770 2.166165 0.000000 9 H 2.158879 2.486809 1.089483 0.000000 10 C 2.430776 3.415592 1.394878 2.156732 0.000000 11 H 3.416579 4.313031 2.156732 2.483744 1.089483 12 C 2.823260 3.911496 2.430776 3.416579 1.403770 13 H 3.911496 4.999718 3.415592 4.313031 2.166165 14 C 3.749319 4.608738 4.276567 5.364894 3.818797 15 H 4.516136 5.436104 4.827495 5.895478 4.131185 16 H 4.350929 5.185657 4.858939 5.936595 4.349651 17 C 2.560618 2.820919 3.818795 4.709929 4.276563 18 H 3.072157 3.175024 4.349652 5.185780 4.858964 19 H 2.787411 2.681828 4.131175 4.863030 4.827471 11 12 13 14 15 11 H 0.000000 12 C 2.158879 0.000000 13 H 2.486809 1.088254 0.000000 14 C 4.709931 2.560618 2.820919 0.000000 15 H 4.863036 2.787407 2.681805 1.107023 0.000000 16 H 5.185786 3.072171 3.175062 1.107667 1.747637 17 C 5.364890 3.749317 4.608735 2.656724 3.620287 18 H 5.936625 4.350963 5.185700 3.187406 4.253285 19 H 5.895448 4.516110 5.436073 3.620282 4.472036 16 17 18 19 16 H 0.000000 17 C 3.187396 0.000000 18 H 3.362261 1.107667 0.000000 19 H 4.253274 1.107023 1.747637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966508 0.7006008 0.6240172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3711623217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970286658882E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-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 16 0.000635395 0.000000008 0.000178965 2 8 -0.000843625 0.000001134 -0.001680563 3 8 0.002395567 0.000000995 -0.000081112 4 6 -0.000148683 -0.000001932 0.000709170 5 6 -0.000148629 0.000000484 0.000709307 6 6 -0.000273269 -0.000033320 -0.000133331 7 1 -0.000022395 -0.000002847 -0.000012323 8 6 -0.000412626 0.000012456 -0.001079447 9 1 -0.000033267 -0.000003770 -0.000157050 10 6 -0.000412753 -0.000010639 -0.001079982 11 1 -0.000033274 0.000004057 -0.000157132 12 6 -0.000273425 0.000033436 -0.000134044 13 1 -0.000022418 0.000002859 -0.000012434 14 6 -0.000155430 -0.000107697 0.001178767 15 1 -0.000022395 0.000044175 0.000150253 16 1 -0.000025468 -0.000074643 0.000136097 17 6 -0.000155438 0.000105335 0.001178579 18 1 -0.000025507 0.000074338 0.000136166 19 1 -0.000022360 -0.000044429 0.000150112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395567 RMS 0.000540129 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 = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006705027 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.18984 # 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 16 0 1.712264 0.000145 0.145741 2 8 0 2.932101 0.001074 -0.629184 3 8 0 1.800411 -0.001190 1.588222 4 6 0 -0.712942 -0.711229 -0.294227 5 6 0 -0.713177 0.711539 -0.292926 6 6 0 -1.903878 1.411310 -0.128268 7 1 0 -1.910629 2.499543 -0.124178 8 6 0 -3.098026 0.696896 0.056263 9 1 0 -4.029557 1.241054 0.208277 10 6 0 -3.097792 -0.698013 0.055009 11 1 0 -4.029140 -1.242756 0.206051 12 6 0 -1.903407 -1.411693 -0.130823 13 1 0 -1.909796 -2.499934 -0.128701 14 6 0 0.643584 -1.328853 -0.377996 15 1 0 0.734003 -2.232631 0.255081 16 1 0 0.874672 -1.688716 -1.399900 17 6 0 0.643147 1.329765 -0.375523 18 1 0 0.874131 1.691615 -1.396749 19 1 0 0.733257 2.232387 0.259244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445168 0.000000 3 O 1.445172 2.489501 0.000000 4 C 2.565395 3.729063 3.219427 0.000000 5 C 2.565400 3.729059 3.219445 1.422769 0.000000 6 C 3.891394 5.062249 4.320098 2.439475 1.390884 7 H 4.409671 5.472605 4.791430 3.431097 2.158547 8 C 4.861312 6.108717 5.179662 2.791824 2.410321 9 H 5.874715 7.120644 6.118492 3.881218 3.395580 10 C 4.861306 6.108719 5.179642 2.410321 2.791824 11 H 5.874705 7.120646 6.118459 3.395580 3.881218 12 C 3.891381 5.062253 4.320057 1.390884 2.439475 13 H 4.409652 5.472612 4.791365 2.158547 3.431097 14 C 1.783988 2.658780 2.639498 1.492863 2.451783 15 H 2.440131 3.256224 2.809594 2.170266 3.326076 16 H 2.437789 2.771715 3.554378 2.167605 3.083486 17 C 1.783989 2.658773 2.639507 2.451783 1.492863 18 H 2.437788 2.771700 3.554382 3.083507 2.167607 19 H 2.440132 3.256221 2.809603 3.326064 2.170263 6 7 8 9 10 6 C 0.000000 7 H 1.088262 0.000000 8 C 1.403719 2.166104 0.000000 9 H 2.158880 2.486801 1.089480 0.000000 10 C 2.430692 3.415527 1.394909 2.156770 0.000000 11 H 3.416514 4.312996 2.156770 2.483811 1.089480 12 C 2.823004 3.911248 2.430692 3.416514 1.403719 13 H 3.911248 4.999480 3.415527 4.312996 2.166104 14 C 3.749722 4.609235 4.276901 5.365295 3.818815 15 H 4.514828 5.434279 4.827639 5.895777 4.132521 16 H 4.352878 5.189112 4.857354 5.934750 4.344966 17 C 2.560297 2.820165 3.818813 4.709868 4.276898 18 H 3.066749 3.166556 4.344967 5.179312 4.857375 19 H 2.789052 2.684868 4.132513 4.865155 4.827618 11 12 13 14 15 11 H 0.000000 12 C 2.158880 0.000000 13 H 2.486800 1.088262 0.000000 14 C 4.709870 2.560297 2.820164 0.000000 15 H 4.865160 2.789049 2.684848 1.107148 0.000000 16 H 5.179318 3.066761 3.166589 1.107786 1.747739 17 C 5.365291 3.749721 4.609233 2.658619 3.618920 18 H 5.934776 4.352908 5.189150 3.195972 4.260034 19 H 5.895750 4.514806 5.434252 3.618915 4.465021 16 17 18 19 16 H 0.000000 17 C 3.195963 0.000000 18 H 3.380333 1.107786 0.000000 19 H 4.260025 1.107148 1.747739 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985638 0.6992506 0.6227068 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2947301945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973027748071E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-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 16 0.000597662 -0.000000004 0.000173616 2 8 -0.000843041 0.000001100 -0.001608315 3 8 0.002302414 0.000000926 -0.000101343 4 6 -0.000142868 -0.000002388 0.000679701 5 6 -0.000142819 0.000001009 0.000679825 6 6 -0.000256809 -0.000032553 -0.000130839 7 1 -0.000021014 -0.000002787 -0.000012070 8 6 -0.000382798 0.000012313 -0.001038559 9 1 -0.000029944 -0.000003741 -0.000150856 10 6 -0.000382904 -0.000010555 -0.001039028 11 1 -0.000029949 0.000004017 -0.000150927 12 6 -0.000256938 0.000032676 -0.000131448 13 1 -0.000021033 0.000002800 -0.000012164 14 6 -0.000148910 -0.000103276 0.001142602 15 1 -0.000021765 0.000044426 0.000145152 16 1 -0.000024297 -0.000071958 0.000133554 17 6 -0.000148923 0.000101005 0.001142455 18 1 -0.000024333 0.000071664 0.000133626 19 1 -0.000021732 -0.000044673 0.000145019 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302414 RMS 0.000519782 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007033780 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.43419 # 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 16 0 1.714292 0.000145 0.146321 2 8 0 2.926161 0.001082 -0.641204 3 8 0 1.817328 -0.001184 1.587829 4 6 0 -0.714166 -0.711151 -0.287601 5 6 0 -0.714401 0.711449 -0.286298 6 6 0 -1.906309 1.411184 -0.129573 7 1 0 -1.913026 2.499427 -0.125604 8 6 0 -3.101818 0.696920 0.046116 9 1 0 -4.034475 1.241102 0.190962 10 6 0 -3.101585 -0.698020 0.044858 11 1 0 -4.034059 -1.242773 0.188728 12 6 0 -1.905839 -1.411566 -0.132134 13 1 0 -1.912195 -2.499816 -0.130138 14 6 0 0.642044 -1.329804 -0.366765 15 1 0 0.731535 -2.229018 0.273124 16 1 0 0.872198 -1.697831 -1.386096 17 6 0 0.641606 1.330693 -0.364294 18 1 0 0.871652 1.700698 -1.382933 19 1 0 0.730792 2.228741 0.277273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445276 0.000000 3 O 1.445186 2.489599 0.000000 4 C 2.567419 3.726164 3.229512 0.000000 5 C 2.567423 3.726160 3.229527 1.422601 0.000000 6 C 3.895626 5.059933 4.337018 2.439362 1.390984 7 H 4.413365 5.470403 4.806709 3.430936 2.158562 8 C 4.867284 6.106811 5.202137 2.791938 2.410492 9 H 5.881351 7.119031 6.143135 3.881336 3.395763 10 C 4.867279 6.106812 5.202120 2.410492 2.791938 11 H 5.881343 7.119033 6.143107 3.395763 3.881336 12 C 3.895615 5.059937 4.336983 1.390984 2.439361 13 H 4.413349 5.470409 4.806653 2.158562 3.430936 14 C 1.783743 2.657775 2.639500 1.492750 2.452168 15 H 2.439479 3.259713 2.805466 2.169880 3.324158 16 H 2.437323 2.767659 3.551916 2.167205 3.087309 17 C 1.783743 2.657769 2.639508 2.452168 1.492750 18 H 2.437322 2.767647 3.551919 3.087327 2.167207 19 H 2.439480 3.259710 2.805474 3.324147 2.169878 6 7 8 9 10 6 C 0.000000 7 H 1.088271 0.000000 8 C 1.403668 2.166043 0.000000 9 H 2.158880 2.486793 1.089478 0.000000 10 C 2.430608 3.415464 1.394941 2.156809 0.000000 11 H 3.416450 4.312963 2.156809 2.483876 1.089478 12 C 2.822751 3.911005 2.430608 3.416450 1.403668 13 H 3.911005 4.999245 3.415464 4.312963 2.166043 14 C 3.750116 4.609723 4.277217 5.365672 3.818814 15 H 4.513474 5.432391 4.827758 5.896044 4.133869 16 H 4.354873 5.192618 4.855808 5.932948 4.340300 17 C 2.559969 2.819407 3.818813 4.709784 4.277215 18 H 3.061338 3.158049 4.340301 5.172857 4.855826 19 H 2.790739 2.688002 4.133861 4.867304 4.827739 11 12 13 14 15 11 H 0.000000 12 C 2.158880 0.000000 13 H 2.486793 1.088271 0.000000 14 C 4.709786 2.559970 2.819407 0.000000 15 H 4.867308 2.790735 2.687984 1.107272 0.000000 16 H 5.172862 3.061349 3.158078 1.107904 1.747843 17 C 5.365669 3.750115 4.609721 2.660498 3.617448 18 H 5.932971 4.354899 5.192651 3.204569 4.266711 19 H 5.896021 4.513455 5.432368 3.617444 4.457761 16 17 18 19 16 H 0.000000 17 C 3.204561 0.000000 18 H 3.398531 1.107904 0.000000 19 H 4.266703 1.107273 1.747843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003985 0.6979394 0.6214347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2204017845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975666587159E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 16 0.000561496 -0.000000015 0.000168197 2 8 -0.000840741 0.000001065 -0.001537525 3 8 0.002210759 0.000000866 -0.000120246 4 6 -0.000137096 -0.000002824 0.000651005 5 6 -0.000137056 0.000001511 0.000651113 6 6 -0.000240965 -0.000031804 -0.000128177 7 1 -0.000019687 -0.000002727 -0.000011801 8 6 -0.000354333 0.000012193 -0.000998447 9 1 -0.000026784 -0.000003714 -0.000144799 10 6 -0.000354422 -0.000010494 -0.000998851 11 1 -0.000026787 0.000003979 -0.000144859 12 6 -0.000241071 0.000031933 -0.000128698 13 1 -0.000019702 0.000002740 -0.000011883 14 6 -0.000142492 -0.000098871 0.001106562 15 1 -0.000021130 0.000044633 0.000140032 16 1 -0.000023176 -0.000069245 0.000130974 17 6 -0.000142505 0.000096686 0.001106450 18 1 -0.000023209 0.000068963 0.000131048 19 1 -0.000021099 -0.000044874 0.000139906 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210759 RMS 0.000499840 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007385451 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.67854 # 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 16 0 1.716262 0.000145 0.146903 2 8 0 2.920014 0.001091 -0.653160 3 8 0 1.834211 -0.001178 1.587285 4 6 0 -0.715381 -0.711075 -0.281005 5 6 0 -0.715615 0.711359 -0.279701 6 6 0 -1.908675 1.411061 -0.130901 7 1 0 -1.915358 2.499312 -0.127053 8 6 0 -3.105473 0.696945 0.035979 9 1 0 -4.039195 1.241149 0.173689 10 6 0 -3.105241 -0.698028 0.034717 11 1 0 -4.038781 -1.242790 0.171447 12 6 0 -1.908207 -1.411441 -0.133466 13 1 0 -1.914529 -2.499700 -0.131596 14 6 0 0.640507 -1.330745 -0.355463 15 1 0 0.729051 -2.225280 0.291292 16 1 0 0.869769 -1.707005 -1.372111 17 6 0 0.640070 1.331612 -0.352993 18 1 0 0.869219 1.709842 -1.368936 19 1 0 0.728311 2.224970 0.295428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445380 0.000000 3 O 1.445203 2.489692 0.000000 4 C 2.569401 3.723141 3.239580 0.000000 5 C 2.569405 3.723138 3.239593 1.422434 0.000000 6 C 3.899747 5.057372 4.353823 2.439250 1.391085 7 H 4.416961 5.467972 4.821895 3.430776 2.158578 8 C 4.873086 6.104558 5.224405 2.792050 2.410660 9 H 5.887791 7.117023 6.167538 3.881451 3.395942 10 C 4.873081 6.104559 5.224390 2.410660 2.792050 11 H 5.887784 7.117025 6.167514 3.395942 3.881451 12 C 3.899738 5.057376 4.353794 1.391085 2.439250 13 H 4.416948 5.467978 4.821848 2.158578 3.430776 14 C 1.783504 2.656795 2.639497 1.492638 2.452549 15 H 2.438842 3.263286 2.801358 2.169498 3.322189 16 H 2.436866 2.763691 3.549369 2.166816 3.091163 17 C 1.783505 2.656790 2.639504 2.452549 1.492638 18 H 2.436865 2.763680 3.549371 3.091178 2.166817 19 H 2.438842 3.263284 2.801364 3.322179 2.169496 6 7 8 9 10 6 C 0.000000 7 H 1.088279 0.000000 8 C 1.403615 2.165983 0.000000 9 H 2.158879 2.486786 1.089476 0.000000 10 C 2.430525 3.415402 1.394974 2.156847 0.000000 11 H 3.416385 4.312929 2.156847 2.483940 1.089476 12 C 2.822503 3.910765 2.430525 3.416385 1.403615 13 H 3.910765 4.999014 3.415402 4.312929 2.165982 14 C 3.750501 4.610201 4.277514 5.366028 3.818796 15 H 4.512075 5.430440 4.827853 5.896281 4.135230 16 H 4.356913 5.196172 4.854302 5.931192 4.335655 17 C 2.559637 2.818649 3.818795 4.709681 4.277512 18 H 3.055928 3.149508 4.335657 5.166419 4.854318 19 H 2.792472 2.691233 4.135224 4.869480 4.827836 11 12 13 14 15 11 H 0.000000 12 C 2.158879 0.000000 13 H 2.486786 1.088279 0.000000 14 C 4.709682 2.559637 2.818649 0.000000 15 H 4.869483 2.792469 2.691218 1.107395 0.000000 16 H 5.166423 3.055937 3.149533 1.108019 1.747947 17 C 5.366025 3.750500 4.610200 2.662358 3.615868 18 H 5.931212 4.356936 5.196200 3.213192 4.273310 19 H 5.896261 4.512058 5.430419 3.615864 4.450251 16 17 18 19 16 H 0.000000 17 C 3.213185 0.000000 18 H 3.416848 1.108019 0.000000 19 H 4.273304 1.107395 1.747947 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021566 0.6966672 0.6202007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1481799525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978205098024E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-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 16 0.000526897 -0.000000023 0.000162722 2 8 -0.000836808 0.000001029 -0.001468203 3 8 0.002120638 0.000000811 -0.000137825 4 6 -0.000131393 -0.000003263 0.000623065 5 6 -0.000131361 0.000002013 0.000623159 6 6 -0.000225698 -0.000031069 -0.000125370 7 1 -0.000018410 -0.000002668 -0.000011519 8 6 -0.000327218 0.000012066 -0.000959102 9 1 -0.000023788 -0.000003687 -0.000138875 10 6 -0.000327289 -0.000010426 -0.000959454 11 1 -0.000023790 0.000003941 -0.000138926 12 6 -0.000225785 0.000031203 -0.000125810 13 1 -0.000018422 0.000002682 -0.000011589 14 6 -0.000136185 -0.000094491 0.001070667 15 1 -0.000020491 0.000044796 0.000134897 16 1 -0.000022103 -0.000066508 0.000128360 17 6 -0.000136200 0.000092388 0.001070591 18 1 -0.000022134 0.000066237 0.000128435 19 1 -0.000020462 -0.000045029 0.000134777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120638 RMS 0.000480299 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007761398 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.92289 # 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 16 0 1.718172 0.000145 0.147488 2 8 0 2.913660 0.001099 -0.665052 3 8 0 1.851058 -0.001172 1.586588 4 6 0 -0.716586 -0.710999 -0.274439 5 6 0 -0.716820 0.711270 -0.273135 6 6 0 -1.910977 1.410940 -0.132250 7 1 0 -1.917622 2.499199 -0.128523 8 6 0 -3.108991 0.696971 0.025853 9 1 0 -4.043718 1.241195 0.156458 10 6 0 -3.108760 -0.698036 0.024587 11 1 0 -4.043306 -1.242806 0.154209 12 6 0 -1.910510 -1.411319 -0.134820 13 1 0 -1.916795 -2.499586 -0.133075 14 6 0 0.638976 -1.331676 -0.344093 15 1 0 0.726552 -2.221415 0.309581 16 1 0 0.867386 -1.716235 -1.357946 17 6 0 0.638538 1.332521 -0.341624 18 1 0 0.866831 1.719040 -1.354758 19 1 0 0.725814 2.221071 0.313704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445480 0.000000 3 O 1.445223 2.489781 0.000000 4 C 2.571341 3.719993 3.249626 0.000000 5 C 2.571344 3.719990 3.249637 1.422269 0.000000 6 C 3.903757 5.054567 4.370511 2.439141 1.391185 7 H 4.420459 5.465314 4.836984 3.430620 2.158594 8 C 4.878715 6.101959 5.246464 2.792159 2.410825 9 H 5.894036 7.114621 6.191699 3.881564 3.396119 10 C 4.878712 6.101961 5.246451 2.410825 2.792159 11 H 5.894030 7.114623 6.191678 3.396119 3.881564 12 C 3.903750 5.054571 4.370486 1.391185 2.439141 13 H 4.420447 5.465320 4.836944 2.158594 3.430620 14 C 1.783273 2.655841 2.639490 1.492528 2.452926 15 H 2.438219 3.266944 2.797273 2.169120 3.320169 16 H 2.436417 2.759814 3.546735 2.166438 3.095045 17 C 1.783273 2.655836 2.639496 2.452926 1.492528 18 H 2.436416 2.759805 3.546738 3.095058 2.166440 19 H 2.438220 3.266942 2.797279 3.320160 2.169119 6 7 8 9 10 6 C 0.000000 7 H 1.088287 0.000000 8 C 1.403562 2.165922 0.000000 9 H 2.158877 2.486780 1.089474 0.000000 10 C 2.430444 3.415342 1.395007 2.156885 0.000000 11 H 3.416321 4.312896 2.156885 2.484002 1.089474 12 C 2.822260 3.910530 2.430444 3.416321 1.403562 13 H 3.910530 4.998788 3.415342 4.312896 2.165922 14 C 3.750877 4.610669 4.277794 5.366362 3.818762 15 H 4.510629 5.428424 4.827925 5.896489 4.136607 16 H 4.358997 5.199773 4.852838 5.929482 4.331035 17 C 2.559300 2.817891 3.818761 4.709560 4.277793 18 H 3.050520 3.140936 4.331036 5.160000 4.852852 19 H 2.794254 2.694564 4.136602 4.871686 4.827912 11 12 13 14 15 11 H 0.000000 12 C 2.158877 0.000000 13 H 2.486780 1.088287 0.000000 14 C 4.709561 2.559300 2.817891 0.000000 15 H 4.871689 2.794252 2.694551 1.107517 0.000000 16 H 5.160004 3.050527 3.140957 1.108132 1.748052 17 C 5.366360 3.750876 4.610668 2.664198 3.614177 18 H 5.929499 4.359016 5.199797 3.221837 4.279824 19 H 5.896473 4.510614 5.428407 3.614174 4.442488 16 17 18 19 16 H 0.000000 17 C 3.221831 0.000000 18 H 3.435277 1.108132 0.000000 19 H 4.279818 1.107517 1.748052 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038399 0.6954339 0.6190046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0780669605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980645189489E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-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 16 0.000493828 -0.000000032 0.000157209 2 8 -0.000831302 0.000000992 -0.001400362 3 8 0.002032081 0.000000761 -0.000154092 4 6 -0.000125771 -0.000003706 0.000595866 5 6 -0.000125743 0.000002516 0.000595949 6 6 -0.000211004 -0.000030349 -0.000122428 7 1 -0.000017183 -0.000002611 -0.000011225 8 6 -0.000301413 0.000011928 -0.000920527 9 1 -0.000020950 -0.000003661 -0.000133082 10 6 -0.000301472 -0.000010348 -0.000920831 11 1 -0.000020951 0.000003905 -0.000133124 12 6 -0.000211075 0.000030487 -0.000122798 13 1 -0.000017193 0.000002625 -0.000011284 14 6 -0.000129990 -0.000090145 0.001034944 15 1 -0.000019848 0.000044912 0.000129752 16 1 -0.000021079 -0.000063753 0.000125713 17 6 -0.000130006 0.000088124 0.001034895 18 1 -0.000021107 0.000063490 0.000125789 19 1 -0.000019822 -0.000045137 0.000129639 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032081 RMS 0.000461158 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008163787 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.16724 # 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 16 0 1.720023 0.000145 0.148074 2 8 0 2.907099 0.001108 -0.676876 3 8 0 1.867864 -0.001166 1.585737 4 6 0 -0.717781 -0.710924 -0.267903 5 6 0 -0.718015 0.711182 -0.266598 6 6 0 -1.913213 1.410821 -0.133620 7 1 0 -1.919819 2.499089 -0.130014 8 6 0 -3.112371 0.696996 0.015737 9 1 0 -4.048046 1.241240 0.139268 10 6 0 -3.112141 -0.698044 0.014469 11 1 0 -4.047635 -1.242821 0.137013 12 6 0 -1.912747 -1.411199 -0.136195 13 1 0 -1.918994 -2.499474 -0.134573 14 6 0 0.637450 -1.332595 -0.332654 15 1 0 0.724038 -2.217422 0.327985 16 1 0 0.865048 -1.725516 -1.343602 17 6 0 0.637012 1.333418 -0.330186 18 1 0 0.864488 1.728290 -1.340400 19 1 0 0.723303 2.217044 0.332097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445576 0.000000 3 O 1.445246 2.489866 0.000000 4 C 2.573236 3.716719 3.259647 0.000000 5 C 2.573239 3.716717 3.259656 1.422106 0.000000 6 C 3.907655 5.051517 4.387077 2.439035 1.391286 7 H 4.423857 5.462427 4.851971 3.430465 2.158611 8 C 4.884174 6.099016 5.268308 2.792267 2.410987 9 H 5.900086 7.111825 6.215612 3.881675 3.396292 10 C 4.884171 6.099017 5.268298 2.410987 2.792267 11 H 5.900082 7.111827 6.215595 3.396292 3.881675 12 C 3.907649 5.051520 4.387056 1.391286 2.439035 13 H 4.423848 5.462432 4.851937 2.158611 3.430465 14 C 1.783048 2.654912 2.639478 1.492421 2.453299 15 H 2.437613 3.270684 2.793218 2.168747 3.318097 16 H 2.435977 2.756034 3.544016 2.166072 3.098955 17 C 1.783048 2.654908 2.639483 2.453299 1.492421 18 H 2.435976 2.756026 3.544017 3.098966 2.166074 19 H 2.437613 3.270682 2.793222 3.318090 2.168745 6 7 8 9 10 6 C 0.000000 7 H 1.088294 0.000000 8 C 1.403508 2.165863 0.000000 9 H 2.158874 2.486775 1.089472 0.000000 10 C 2.430364 3.415284 1.395041 2.156923 0.000000 11 H 3.416257 4.312864 2.156923 2.484062 1.089472 12 C 2.822021 3.910299 2.430364 3.416257 1.403508 13 H 3.910299 4.998565 3.415284 4.312864 2.165863 14 C 3.751244 4.611127 4.278058 5.366676 3.818714 15 H 4.509137 5.426345 4.827978 5.896672 4.138003 16 H 4.361123 5.203419 4.851415 5.927819 4.326440 17 C 2.558961 2.817134 3.818714 4.709422 4.278057 18 H 3.045116 3.132337 4.326441 5.153604 4.851427 19 H 2.796088 2.697998 4.137998 4.873926 4.827966 11 12 13 14 15 11 H 0.000000 12 C 2.158874 0.000000 13 H 2.486775 1.088294 0.000000 14 C 4.709423 2.558961 2.817134 0.000000 15 H 4.873928 2.796086 2.697986 1.107637 0.000000 16 H 5.153607 3.045122 3.132355 1.108243 1.748158 17 C 5.366675 3.751243 4.611127 2.666014 3.612371 18 H 5.927833 4.361139 5.203439 3.230498 4.286243 19 H 5.896658 4.509125 5.426330 3.612368 4.434468 16 17 18 19 16 H 0.000000 17 C 3.230493 0.000000 18 H 3.453808 1.108243 0.000000 19 H 4.286238 1.107637 1.748158 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054500 0.6942394 0.6178462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0100647792 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982988754576E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.89D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-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 16 0.000462250 -0.000000038 0.000151672 2 8 -0.000824280 0.000000955 -0.001334013 3 8 0.001945114 0.000000716 -0.000169058 4 6 -0.000120232 -0.000004143 0.000569397 5 6 -0.000120209 0.000003012 0.000569469 6 6 -0.000196886 -0.000029646 -0.000119365 7 1 -0.000016006 -0.000002555 -0.000010920 8 6 -0.000276882 0.000011791 -0.000882719 9 1 -0.000018267 -0.000003635 -0.000127420 10 6 -0.000276930 -0.000010268 -0.000882976 11 1 -0.000018267 0.000003869 -0.000127455 12 6 -0.000196944 0.000029785 -0.000119672 13 1 -0.000016014 0.000002569 -0.000010970 14 6 -0.000123911 -0.000085842 0.000999408 15 1 -0.000019203 0.000044980 0.000124603 16 1 -0.000020102 -0.000060981 0.000123034 17 6 -0.000123928 0.000083901 0.000999384 18 1 -0.000020128 0.000060728 0.000123110 19 1 -0.000019178 -0.000045197 0.000124494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945114 RMS 0.000442412 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008591745 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.41159 # 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 16 0 1.721815 0.000145 0.148661 2 8 0 2.900331 0.001116 -0.688630 3 8 0 1.884626 -0.001161 1.584731 4 6 0 -0.718965 -0.710850 -0.261397 5 6 0 -0.719199 0.711096 -0.260091 6 6 0 -1.915383 1.410705 -0.135011 7 1 0 -1.921949 2.498981 -0.131524 8 6 0 -3.115615 0.697022 0.005634 9 1 0 -4.052180 1.241284 0.122120 10 6 0 -3.115384 -0.698053 0.004363 11 1 0 -4.051769 -1.242835 0.119860 12 6 0 -1.914917 -1.411081 -0.137589 13 1 0 -1.921124 -2.499364 -0.136090 14 6 0 0.635930 -1.333502 -0.321150 15 1 0 0.721511 -2.213298 0.346500 16 1 0 0.862754 -1.734844 -1.329077 17 6 0 0.635492 1.334302 -0.318682 18 1 0 0.862190 1.737588 -1.325861 19 1 0 0.720779 2.212886 0.350600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445669 0.000000 3 O 1.445271 2.489947 0.000000 4 C 2.575086 3.713318 3.269638 0.000000 5 C 2.575088 3.713316 3.269646 1.421946 0.000000 6 C 3.911439 5.048221 4.403515 2.438931 1.391386 7 H 4.427155 5.459312 4.866853 3.430314 2.158627 8 C 4.889461 6.095728 5.289936 2.792372 2.411145 9 H 5.905942 7.108639 6.239276 3.881783 3.396461 10 C 4.889458 6.095729 5.289927 2.411145 2.792372 11 H 5.905938 7.108641 6.239262 3.396461 3.881782 12 C 3.911435 5.048224 4.403498 1.391386 2.438931 13 H 4.427148 5.459317 4.866825 2.158627 3.430314 14 C 1.782830 2.654009 2.639462 1.492315 2.453667 15 H 2.437022 3.274505 2.789194 2.168377 3.315973 16 H 2.435546 2.752354 3.541209 2.165719 3.102889 17 C 1.782830 2.654006 2.639466 2.453667 1.492315 18 H 2.435545 2.752347 3.541210 3.102899 2.165720 19 H 2.437022 3.274504 2.789198 3.315967 2.168376 6 7 8 9 10 6 C 0.000000 7 H 1.088302 0.000000 8 C 1.403453 2.165804 0.000000 9 H 2.158871 2.486770 1.089469 0.000000 10 C 2.430285 3.415228 1.395075 2.156960 0.000000 11 H 3.416194 4.312832 2.156960 2.484120 1.089469 12 C 2.821787 3.910073 2.430285 3.416194 1.403453 13 H 3.910073 4.998348 3.415228 4.312832 2.165804 14 C 3.751601 4.611575 4.278306 5.366971 3.818653 15 H 4.507600 5.424202 4.828011 5.896831 4.139420 16 H 4.363291 5.207108 4.850035 5.926203 4.321872 17 C 2.558619 2.816382 3.818653 4.709270 4.278305 18 H 3.039718 3.123714 4.321873 5.147232 4.850045 19 H 2.797975 2.701537 4.139416 4.876203 4.828001 11 12 13 14 15 11 H 0.000000 12 C 2.158871 0.000000 13 H 2.486770 1.088302 0.000000 14 C 4.709271 2.558619 2.816382 0.000000 15 H 4.876205 2.797973 2.701527 1.107755 0.000000 16 H 5.147235 3.039724 3.123729 1.108351 1.748264 17 C 5.366970 3.751601 4.611575 2.667805 3.610448 18 H 5.926215 4.363305 5.207125 3.239171 4.292561 19 H 5.896818 4.507589 5.424189 3.610446 4.426186 16 17 18 19 16 H 0.000000 17 C 3.239167 0.000000 18 H 3.472433 1.108351 0.000000 19 H 4.292557 1.107755 1.748264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069887 0.6930835 0.6167255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9441775172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985237668000E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-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 16 0.000432131 -0.000000043 0.000146109 2 8 -0.000815781 0.000000917 -0.001269183 3 8 0.001859775 0.000000675 -0.000182677 4 6 -0.000114786 -0.000004571 0.000543652 5 6 -0.000114767 0.000003495 0.000543716 6 6 -0.000183329 -0.000028958 -0.000116196 7 1 -0.000014881 -0.000002497 -0.000010605 8 6 -0.000253594 0.000011642 -0.000845674 9 1 -0.000015733 -0.000003609 -0.000121885 10 6 -0.000253632 -0.000010178 -0.000845898 11 1 -0.000015733 0.000003833 -0.000121913 12 6 -0.000183375 0.000029099 -0.000116447 13 1 -0.000014887 0.000002511 -0.000010647 14 6 -0.000117974 -0.000081633 0.000964079 15 1 -0.000018554 0.000044997 0.000119466 16 1 -0.000019168 -0.000058186 0.000120296 17 6 -0.000117990 0.000079770 0.000964074 18 1 -0.000019192 0.000057942 0.000120372 19 1 -0.000018530 -0.000045207 0.000119362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859775 RMS 0.000424059 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 49 Maximum DWI gradient std dev = 0.009044578 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.65594 # 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 16 0 1.723548 0.000145 0.149250 2 8 0 2.893359 0.001125 -0.700312 3 8 0 1.901342 -0.001155 1.583570 4 6 0 -0.720136 -0.710777 -0.254919 5 6 0 -0.720370 0.711011 -0.253613 6 6 0 -1.917485 1.410591 -0.136421 7 1 0 -1.924009 2.498876 -0.133053 8 6 0 -3.118722 0.697048 -0.004458 9 1 0 -4.056121 1.241327 0.105014 10 6 0 -3.118492 -0.698061 -0.005731 11 1 0 -4.055710 -1.242848 0.102749 12 6 0 -1.917020 -1.410966 -0.139003 13 1 0 -1.923186 -2.499257 -0.137625 14 6 0 0.634415 -1.334395 -0.309581 15 1 0 0.718972 -2.209042 0.365121 16 1 0 0.860503 -1.744213 -1.314374 17 6 0 0.633977 1.335173 -0.307113 18 1 0 0.859935 1.746927 -1.311144 19 1 0 0.718243 2.208596 0.369209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445757 0.000000 3 O 1.445298 2.490024 0.000000 4 C 2.576889 3.709789 3.279597 0.000000 5 C 2.576891 3.709787 3.279603 1.421789 0.000000 6 C 3.915110 5.044679 4.419823 2.438830 1.391485 7 H 4.430353 5.455968 4.881625 3.430166 2.158644 8 C 4.894577 6.092097 5.311343 2.792475 2.411299 9 H 5.911604 7.105063 6.262687 3.881888 3.396628 10 C 4.894575 6.092098 5.311335 2.411299 2.792475 11 H 5.911601 7.105065 6.262675 3.396628 3.881888 12 C 3.915107 5.044682 4.419809 1.391485 2.438830 13 H 4.430347 5.455972 4.881602 2.158644 3.430166 14 C 1.782619 2.653133 2.639441 1.492212 2.454029 15 H 2.436448 3.278406 2.785207 2.168013 3.313796 16 H 2.435124 2.748778 3.538315 2.165377 3.106847 17 C 1.782620 2.653130 2.639445 2.454029 1.492212 18 H 2.435123 2.748773 3.538317 3.106855 2.165377 19 H 2.436448 3.278405 2.785211 3.313791 2.168012 6 7 8 9 10 6 C 0.000000 7 H 1.088309 0.000000 8 C 1.403399 2.165746 0.000000 9 H 2.158866 2.486766 1.089467 0.000000 10 C 2.430208 3.415173 1.395110 2.156998 0.000000 11 H 3.416131 4.312801 2.156998 2.484176 1.089468 12 C 2.821558 3.909852 2.430208 3.416131 1.403399 13 H 3.909852 4.998135 3.415173 4.312801 2.165746 14 C 3.751950 4.612013 4.278539 5.367248 3.818580 15 H 4.506018 5.421994 4.828027 5.896966 4.140860 16 H 4.365499 5.210838 4.848698 5.924635 4.317335 17 C 2.558277 2.815634 3.818580 4.709105 4.278539 18 H 3.034330 3.115072 4.317336 5.140889 4.848706 19 H 2.799917 2.705185 4.140857 4.878519 4.828019 11 12 13 14 15 11 H 0.000000 12 C 2.158866 0.000000 13 H 2.486766 1.088309 0.000000 14 C 4.709106 2.558277 2.815634 0.000000 15 H 4.878521 2.799915 2.705176 1.107872 0.000000 16 H 5.140891 3.034335 3.115085 1.108457 1.748371 17 C 5.367247 3.751949 4.612012 2.669569 3.608404 18 H 5.924645 4.365511 5.210853 3.247850 4.298770 19 H 5.896956 4.506009 5.421983 3.608402 4.417640 16 17 18 19 16 H 0.000000 17 C 3.247847 0.000000 18 H 3.491142 1.108457 0.000000 19 H 4.298767 1.107872 1.748371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084576 0.6919661 0.6156421 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8804015689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987393781901E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 16 0.000403424 -0.000000047 0.000140572 2 8 -0.000805900 0.000000878 -0.001205841 3 8 0.001776048 0.000000639 -0.000195094 4 6 -0.000109445 -0.000005014 0.000518604 5 6 -0.000109431 0.000003993 0.000518660 6 6 -0.000170337 -0.000028288 -0.000112920 7 1 -0.000013803 -0.000002445 -0.000010284 8 6 -0.000231514 0.000011494 -0.000809383 9 1 -0.000013342 -0.000003584 -0.000116479 10 6 -0.000231543 -0.000010087 -0.000809573 11 1 -0.000013342 0.000003798 -0.000116502 12 6 -0.000170374 0.000028430 -0.000113123 13 1 -0.000013808 0.000002459 -0.000010317 14 6 -0.000112124 -0.000077435 0.000928973 15 1 -0.000017907 0.000044964 0.000114321 16 1 -0.000018278 -0.000055395 0.000117552 17 6 -0.000112141 0.000075646 0.000928986 18 1 -0.000018300 0.000055160 0.000117627 19 1 -0.000017884 -0.000045166 0.000114221 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776048 RMS 0.000406090 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009538471 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.90029 # 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 16 0 1.725222 0.000144 0.149839 2 8 0 2.886183 0.001134 -0.711919 3 8 0 1.918008 -0.001150 1.582251 4 6 0 -0.721296 -0.710706 -0.248470 5 6 0 -0.721529 0.710927 -0.247163 6 6 0 -1.919519 1.410480 -0.137851 7 1 0 -1.926001 2.498773 -0.134599 8 6 0 -3.121692 0.697075 -0.014537 9 1 0 -4.059869 1.241369 0.087949 10 6 0 -3.121463 -0.698070 -0.015812 11 1 0 -4.059459 -1.242860 0.085681 12 6 0 -1.919055 -1.410853 -0.140435 13 1 0 -1.925178 -2.499152 -0.139177 14 6 0 0.632907 -1.335272 -0.297949 15 1 0 0.716422 -2.204652 0.383842 16 1 0 0.858295 -1.753621 -1.299493 17 6 0 0.632469 1.336028 -0.295481 18 1 0 0.857724 1.756304 -1.296247 19 1 0 0.715695 2.204172 0.387919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445842 0.000000 3 O 1.445328 2.490098 0.000000 4 C 2.578644 3.706130 3.289518 0.000000 5 C 2.578646 3.706129 3.289524 1.421634 0.000000 6 C 3.918667 5.040892 4.435997 2.438731 1.391583 7 H 4.433450 5.452395 4.896284 3.430020 2.158661 8 C 4.899521 6.088123 5.332525 2.792575 2.411450 9 H 5.917072 7.101099 6.285841 3.881990 3.396790 10 C 4.899520 6.088124 5.332520 2.411450 2.792575 11 H 5.917070 7.101101 6.285832 3.396790 3.881990 12 C 3.918664 5.040894 4.435985 1.391583 2.438731 13 H 4.433445 5.452399 4.896265 2.158661 3.430020 14 C 1.782415 2.652283 2.639416 1.492111 2.454386 15 H 2.435891 3.282384 2.781262 2.167654 3.311567 16 H 2.434711 2.745312 3.535335 2.165047 3.110826 17 C 1.782415 2.652281 2.639419 2.454386 1.492111 18 H 2.434711 2.745307 3.535336 3.110833 2.165047 19 H 2.435891 3.282384 2.781264 3.311563 2.167653 6 7 8 9 10 6 C 0.000000 7 H 1.088317 0.000000 8 C 1.403344 2.165689 0.000000 9 H 2.158861 2.486762 1.089466 0.000000 10 C 2.430133 3.415120 1.395145 2.157034 0.000000 11 H 3.416069 4.312770 2.157034 2.484230 1.089466 12 C 2.821335 3.909636 2.430133 3.416069 1.403344 13 H 3.909636 4.997927 3.415120 4.312770 2.165689 14 C 3.752289 4.612439 4.278758 5.367508 3.818497 15 H 4.504391 5.419722 4.828027 5.897082 4.142327 16 H 4.367746 5.214608 4.847403 5.923116 4.312829 17 C 2.557935 2.814893 3.818497 4.708929 4.278758 18 H 3.028953 3.106414 4.312830 5.134576 4.847411 19 H 2.801916 2.708942 4.142325 4.880879 4.828020 11 12 13 14 15 11 H 0.000000 12 C 2.158861 0.000000 13 H 2.486762 1.088317 0.000000 14 C 4.708929 2.557935 2.814893 0.000000 15 H 4.880880 2.801914 2.708935 1.107987 0.000000 16 H 5.134578 3.028957 3.106424 1.108560 1.748477 17 C 5.367508 3.752288 4.612439 2.671302 3.606237 18 H 5.923124 4.367755 5.214620 3.256530 4.304863 19 H 5.897073 4.504383 5.419713 3.606236 4.408826 16 17 18 19 16 H 0.000000 17 C 3.256527 0.000000 18 H 3.509927 1.108560 0.000000 19 H 4.304860 1.107987 1.748477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098583 0.6908870 0.6145959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8187405375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989458916360E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.21D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-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 16 0.000376094 -0.000000050 0.000135051 2 8 -0.000794665 0.000000839 -0.001144005 3 8 0.001693963 0.000000607 -0.000206262 4 6 -0.000104210 -0.000005446 0.000494245 5 6 -0.000104198 0.000004476 0.000494293 6 6 -0.000157895 -0.000027637 -0.000109551 7 1 -0.000012772 -0.000002393 -0.000009955 8 6 -0.000210604 0.000011341 -0.000773845 9 1 -0.000011090 -0.000003559 -0.000111199 10 6 -0.000210627 -0.000009991 -0.000774005 11 1 -0.000011089 0.000003764 -0.000111217 12 6 -0.000157925 0.000027779 -0.000109712 13 1 -0.000012776 0.000002407 -0.000009982 14 6 -0.000106406 -0.000073310 0.000894104 15 1 -0.000017258 0.000044881 0.000109185 16 1 -0.000017431 -0.000052597 0.000114780 17 6 -0.000106422 0.000071595 0.000894130 18 1 -0.000017452 0.000052369 0.000114854 19 1 -0.000017236 -0.000045075 0.000109089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693963 RMS 0.000388501 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010069277 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.14464 # 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 16 0 1.726837 0.000144 0.150428 2 8 0 2.878803 0.001142 -0.723449 3 8 0 1.934621 -0.001145 1.580774 4 6 0 -0.722441 -0.710637 -0.242048 5 6 0 -0.722674 0.710845 -0.240741 6 6 0 -1.921485 1.410373 -0.139298 7 1 0 -1.927922 2.498673 -0.136163 8 6 0 -3.124527 0.697101 -0.024603 9 1 0 -4.063426 1.241410 0.070927 10 6 0 -3.124297 -0.698079 -0.025880 11 1 0 -4.063017 -1.242871 0.068655 12 6 0 -1.921021 -1.410743 -0.141885 13 1 0 -1.927101 -2.499049 -0.140745 14 6 0 0.631406 -1.336134 -0.286255 15 1 0 0.713862 -2.200128 0.402658 16 1 0 0.856129 -1.763062 -1.284434 17 6 0 0.630967 1.336867 -0.283787 18 1 0 0.855554 1.765714 -1.281173 19 1 0 0.713137 2.199612 0.406723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445922 0.000000 3 O 1.445360 2.490168 0.000000 4 C 2.580350 3.702342 3.299400 0.000000 5 C 2.580351 3.702341 3.299404 1.421482 0.000000 6 C 3.922108 5.036857 4.452031 2.438636 1.391681 7 H 4.436445 5.448594 4.910825 3.429878 2.158677 8 C 4.904295 6.083808 5.353481 2.792673 2.411597 9 H 5.922348 7.096749 6.308736 3.882090 3.396948 10 C 4.904294 6.083809 5.353476 2.411597 2.792673 11 H 5.922346 7.096751 6.308728 3.396948 3.882090 12 C 3.922106 5.036859 4.452021 1.391681 2.438636 13 H 4.436441 5.448598 4.910809 2.158677 3.429878 14 C 1.782218 2.651461 2.639387 1.492013 2.454736 15 H 2.435351 3.286439 2.777362 2.167301 3.309284 16 H 2.434308 2.741957 3.532268 2.164729 3.114824 17 C 1.782218 2.651459 2.639390 2.454736 1.492013 18 H 2.434308 2.741954 3.532269 3.114830 2.164729 19 H 2.435351 3.286438 2.777364 3.309280 2.167300 6 7 8 9 10 6 C 0.000000 7 H 1.088324 0.000000 8 C 1.403290 2.165634 0.000000 9 H 2.158855 2.486759 1.089464 0.000000 10 C 2.430059 3.415069 1.395180 2.157070 0.000000 11 H 3.416008 4.312741 2.157070 2.484283 1.089464 12 C 2.821117 3.909426 2.430059 3.416008 1.403290 13 H 3.909426 4.997724 3.415069 4.312741 2.165634 14 C 3.752618 4.612855 4.278964 5.367752 3.818404 15 H 4.502719 5.417386 4.828013 5.897178 4.143822 16 H 4.370030 5.218414 4.846153 5.921645 4.308357 17 C 2.557594 2.814160 3.818404 4.708743 4.278964 18 H 3.023589 3.097744 4.308358 5.128298 4.846158 19 H 2.803974 2.712813 4.143820 4.883284 4.828007 11 12 13 14 15 11 H 0.000000 12 C 2.158855 0.000000 13 H 2.486759 1.088324 0.000000 14 C 4.708743 2.557595 2.814160 0.000000 15 H 4.883285 2.803972 2.712807 1.108100 0.000000 16 H 5.128299 3.023592 3.097753 1.108661 1.748584 17 C 5.367751 3.752618 4.612855 2.673003 3.603944 18 H 5.921652 4.370038 5.218424 3.265206 4.310831 19 H 5.897171 4.502713 5.417379 3.603943 4.399742 16 17 18 19 16 H 0.000000 17 C 3.265203 0.000000 18 H 3.528777 1.108661 0.000000 19 H 4.310829 1.108100 1.748584 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111928 0.6898462 0.6135869 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7591950524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991434880818E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-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 16 0.000350116 -0.000000052 0.000129568 2 8 -0.000782135 0.000000799 -0.001083668 3 8 0.001613525 0.000000578 -0.000216213 4 6 -0.000099090 -0.000005876 0.000470559 5 6 -0.000099081 0.000004956 0.000470602 6 6 -0.000145998 -0.000027003 -0.000106100 7 1 -0.000011788 -0.000002343 -0.000009620 8 6 -0.000190835 0.000011183 -0.000739048 9 1 -0.000008972 -0.000003535 -0.000106042 10 6 -0.000190853 -0.000009889 -0.000739186 11 1 -0.000008971 0.000003731 -0.000106055 12 6 -0.000146021 0.000027145 -0.000106222 13 1 -0.000011792 0.000002356 -0.000009641 14 6 -0.000100811 -0.000069258 0.000859484 15 1 -0.000016609 0.000044745 0.000104063 16 1 -0.000016625 -0.000049798 0.000111979 17 6 -0.000100827 0.000067615 0.000859521 18 1 -0.000016644 0.000049577 0.000112051 19 1 -0.000016589 -0.000044932 0.000103969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613525 RMS 0.000371287 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010640812 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.38899 # 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 16 0 1.728392 0.000144 0.151018 2 8 0 2.871222 0.001151 -0.734900 3 8 0 1.951177 -0.001139 1.579139 4 6 0 -0.723572 -0.710569 -0.235653 5 6 0 -0.723806 0.710765 -0.234346 6 6 0 -1.923381 1.410267 -0.140764 7 1 0 -1.929774 2.498575 -0.137743 8 6 0 -3.127225 0.697127 -0.034657 9 1 0 -4.066794 1.241451 0.053946 10 6 0 -3.126996 -0.698087 -0.035935 11 1 0 -4.066385 -1.242881 0.051671 12 6 0 -1.922917 -1.410636 -0.143352 13 1 0 -1.928953 -2.498950 -0.142329 14 6 0 0.629911 -1.336978 -0.274502 15 1 0 0.711292 -2.195466 0.421562 16 1 0 0.854005 -1.772530 -1.269199 17 6 0 0.629472 1.337689 -0.272033 18 1 0 0.853426 1.775153 -1.265923 19 1 0 0.710569 2.194916 0.425617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.445998 0.000000 3 O 1.445395 2.490234 0.000000 4 C 2.582006 3.698424 3.309237 0.000000 5 C 2.582007 3.698422 3.309240 1.421334 0.000000 6 C 3.925434 5.032576 4.467923 2.438543 1.391777 7 H 4.439338 5.444565 4.925245 3.429739 2.158693 8 C 4.908898 6.079152 5.374206 2.792768 2.411739 9 H 5.927431 7.092015 6.331368 3.882187 3.397103 10 C 4.908897 6.079153 5.374202 2.411739 2.792768 11 H 5.927430 7.092016 6.331361 3.397103 3.882187 12 C 3.925432 5.032578 4.467915 1.391777 2.438543 13 H 4.439335 5.444568 4.925233 2.158693 3.429739 14 C 1.782028 2.650666 2.639355 1.491917 2.455079 15 H 2.434829 3.290566 2.773512 2.166954 3.306947 16 H 2.433915 2.738719 3.529114 2.164423 3.118840 17 C 1.782028 2.650664 2.639357 2.455079 1.491917 18 H 2.433915 2.738716 3.529114 3.118844 2.164424 19 H 2.434829 3.290566 2.773514 3.306944 2.166953 6 7 8 9 10 6 C 0.000000 7 H 1.088331 0.000000 8 C 1.403235 2.165579 0.000000 9 H 2.158849 2.486757 1.089462 0.000000 10 C 2.429987 3.415019 1.395215 2.157106 0.000000 11 H 3.415947 4.312712 2.157106 2.484333 1.089462 12 C 2.820905 3.909221 2.429987 3.415947 1.403235 13 H 3.909221 4.997527 3.415019 4.312712 2.165579 14 C 3.752938 4.613259 4.279157 5.367980 3.818304 15 H 4.501003 5.414986 4.827986 5.897257 4.145347 16 H 4.372349 5.222256 4.844945 5.920224 4.303921 17 C 2.557256 2.813438 3.818304 4.708549 4.279156 18 H 3.018241 3.089066 4.303921 5.122055 4.844950 19 H 2.806092 2.716799 4.145346 4.885738 4.827981 11 12 13 14 15 11 H 0.000000 12 C 2.158849 0.000000 13 H 2.486757 1.088331 0.000000 14 C 4.708550 2.557256 2.813438 0.000000 15 H 4.885738 2.806091 2.716794 1.108210 0.000000 16 H 5.122056 3.018244 3.089073 1.108759 1.748690 17 C 5.367979 3.752938 4.613259 2.674669 3.601521 18 H 5.920230 4.372356 5.222264 3.273871 4.316668 19 H 5.897252 4.500998 5.414980 3.601520 4.390384 16 17 18 19 16 H 0.000000 17 C 3.273869 0.000000 18 H 3.547685 1.108759 0.000000 19 H 4.316666 1.108210 1.748690 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124624 0.6888436 0.6126149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7017653077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993323445360E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-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 16 0.000325462 -0.000000053 0.000124126 2 8 -0.000768371 0.000000759 -0.001024821 3 8 0.001534734 0.000000552 -0.000224972 4 6 -0.000094088 -0.000006296 0.000447531 5 6 -0.000094081 0.000005423 0.000447568 6 6 -0.000134644 -0.000026389 -0.000102570 7 1 -0.000010851 -0.000002294 -0.000009279 8 6 -0.000172169 0.000011026 -0.000704989 9 1 -0.000006982 -0.000003512 -0.000101006 10 6 -0.000172182 -0.000009787 -0.000705102 11 1 -0.000006982 0.000003698 -0.000101016 12 6 -0.000134663 0.000026529 -0.000102663 13 1 -0.000010854 0.000002307 -0.000009296 14 6 -0.000095338 -0.000065288 0.000825125 15 1 -0.000015961 0.000044557 0.000098958 16 1 -0.000015858 -0.000047000 0.000109148 17 6 -0.000095354 0.000063715 0.000825171 18 1 -0.000015875 0.000046787 0.000109218 19 1 -0.000015942 -0.000044735 0.000098867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534734 RMS 0.000354440 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 = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011257451 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.63334 # 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 16 0 1.729888 0.000144 0.151607 2 8 0 2.863439 0.001159 -0.746270 3 8 0 1.967675 -0.001134 1.577344 4 6 0 -0.724689 -0.710502 -0.229285 5 6 0 -0.724922 0.710686 -0.227978 6 6 0 -1.925207 1.410165 -0.142246 7 1 0 -1.931555 2.498480 -0.139339 8 6 0 -3.129788 0.697153 -0.044697 9 1 0 -4.069972 1.241490 0.037007 10 6 0 -3.129559 -0.698096 -0.045977 11 1 0 -4.069564 -1.242891 0.034729 12 6 0 -1.924744 -1.410532 -0.144836 13 1 0 -1.930734 -2.498853 -0.143927 14 6 0 0.628424 -1.337804 -0.262691 15 1 0 0.708715 -2.190667 0.440551 16 1 0 0.851921 -1.782022 -1.253788 17 6 0 0.627985 1.338492 -0.260221 18 1 0 0.851338 1.784614 -1.250496 19 1 0 0.707994 2.190081 0.444594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446070 0.000000 3 O 1.445431 2.490297 0.000000 4 C 2.583611 3.694374 3.319026 0.000000 5 C 2.583612 3.694373 3.319029 1.421189 0.000000 6 C 3.928643 5.028048 4.483668 2.438453 1.391871 7 H 4.442128 5.440307 4.939541 3.429604 2.158710 8 C 4.913330 6.074157 5.394696 2.792861 2.411878 9 H 5.932323 7.086898 6.353734 3.882281 3.397253 10 C 4.913330 6.074158 5.394693 2.411878 2.792861 11 H 5.932322 7.086899 6.353729 3.397253 3.882281 12 C 3.928641 5.028050 4.483662 1.391871 2.438453 13 H 4.442126 5.440310 4.939531 2.158710 3.429604 14 C 1.781845 2.649899 2.639319 1.491823 2.455415 15 H 2.434324 3.294766 2.769717 2.166614 3.304557 16 H 2.433532 2.735602 3.525873 2.164130 3.122870 17 C 1.781845 2.649898 2.639321 2.455415 1.491823 18 H 2.433532 2.735599 3.525874 3.122874 2.164131 19 H 2.434325 3.294765 2.769719 3.304554 2.166613 6 7 8 9 10 6 C 0.000000 7 H 1.088337 0.000000 8 C 1.403181 2.165525 0.000000 9 H 2.158842 2.486755 1.089460 0.000000 10 C 2.429917 3.414972 1.395250 2.157141 0.000000 11 H 3.415888 4.312684 2.157141 2.484382 1.089460 12 C 2.820699 3.909022 2.429917 3.415888 1.403181 13 H 3.909022 4.997335 3.414972 4.312684 2.165525 14 C 3.753248 4.613652 4.279338 5.368193 3.818197 15 H 4.499243 5.412522 4.827948 5.897321 4.146905 16 H 4.374703 5.226131 4.843782 5.918852 4.299522 17 C 2.556921 2.812726 3.818196 4.708349 4.279337 18 H 3.012911 3.080385 4.299522 5.115852 4.843786 19 H 2.808273 2.720902 4.146904 4.888242 4.827944 11 12 13 14 15 11 H 0.000000 12 C 2.158842 0.000000 13 H 2.486755 1.088337 0.000000 14 C 4.708349 2.556921 2.812726 0.000000 15 H 4.888243 2.808272 2.720898 1.108319 0.000000 16 H 5.115853 3.012914 3.080391 1.108853 1.748795 17 C 5.368193 3.753248 4.613652 2.676297 3.598967 18 H 5.918857 4.374709 5.226137 3.282521 4.322365 19 H 5.897317 4.499239 5.412517 3.598966 4.380750 16 17 18 19 16 H 0.000000 17 C 3.282520 0.000000 18 H 3.566638 1.108853 0.000000 19 H 4.322364 1.108319 1.748795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136690 0.6878790 0.6116797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6464514879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995126346288E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-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 16 0.000302110 -0.000000054 0.000118704 2 8 -0.000753438 0.000000719 -0.000967437 3 8 0.001457591 0.000000528 -0.000232548 4 6 -0.000089212 -0.000006709 0.000425140 5 6 -0.000089207 0.000005882 0.000425173 6 6 -0.000123821 -0.000025796 -0.000098971 7 1 -0.000009960 -0.000002247 -0.000008934 8 6 -0.000154573 0.000010870 -0.000671651 9 1 -0.000005118 -0.000003489 -0.000096090 10 6 -0.000154582 -0.000009686 -0.000671745 11 1 -0.000005118 0.000003667 -0.000096096 12 6 -0.000123836 0.000025934 -0.000099038 13 1 -0.000009962 0.000002259 -0.000008947 14 6 -0.000089988 -0.000061402 0.000791042 15 1 -0.000015313 0.000044312 0.000093875 16 1 -0.000015129 -0.000044207 0.000106289 17 6 -0.000090004 0.000059898 0.000791094 18 1 -0.000015144 0.000044001 0.000106356 19 1 -0.000015295 -0.000044483 0.000093786 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457591 RMS 0.000337954 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011923743 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 15.87769 # 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 16 0 1.731326 0.000144 0.152196 2 8 0 2.855456 0.001168 -0.757556 3 8 0 1.984110 -0.001129 1.575389 4 6 0 -0.725790 -0.710438 -0.222943 5 6 0 -0.726023 0.710610 -0.221635 6 6 0 -1.926962 1.410067 -0.143744 7 1 0 -1.933264 2.498389 -0.140948 8 6 0 -3.132216 0.697179 -0.054723 9 1 0 -4.072963 1.241528 0.020108 10 6 0 -3.131987 -0.698104 -0.056004 11 1 0 -4.072555 -1.242899 0.017829 12 6 0 -1.926499 -1.410431 -0.146335 13 1 0 -1.932444 -2.498758 -0.145539 14 6 0 0.626944 -1.338610 -0.250823 15 1 0 0.706131 -2.185729 0.459616 16 1 0 0.849877 -1.791533 -1.238204 17 6 0 0.626505 1.339276 -0.248353 18 1 0 0.849291 1.794094 -1.234896 19 1 0 0.705412 2.185108 0.463649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446138 0.000000 3 O 1.445469 2.490357 0.000000 4 C 2.585164 3.690191 3.328764 0.000000 5 C 2.585164 3.690191 3.328767 1.421048 0.000000 6 C 3.931734 5.023274 4.499264 2.438366 1.391964 7 H 4.444815 5.435821 4.953708 3.429473 2.158726 8 C 4.917592 6.068823 5.414950 2.792950 2.412012 9 H 5.937023 7.081400 6.375831 3.882372 3.397399 10 C 4.917591 6.068824 5.414948 2.412012 2.792950 11 H 5.937022 7.081401 6.375827 3.397399 3.882372 12 C 3.931733 5.023275 4.499259 1.391964 2.438366 13 H 4.444813 5.435824 4.953700 2.158726 3.429473 14 C 1.781669 2.649159 2.639281 1.491733 2.455743 15 H 2.433839 3.299033 2.765982 2.166280 3.302112 16 H 2.433160 2.732608 3.522547 2.163850 3.126914 17 C 1.781669 2.649158 2.639282 2.455743 1.491733 18 H 2.433160 2.732606 3.522547 3.126917 2.163851 19 H 2.433839 3.299033 2.765983 3.302110 2.166279 6 7 8 9 10 6 C 0.000000 7 H 1.088344 0.000000 8 C 1.403128 2.165473 0.000000 9 H 2.158835 2.486754 1.089459 0.000000 10 C 2.429849 3.414926 1.395284 2.157175 0.000000 11 H 3.415830 4.312656 2.157175 2.484428 1.089459 12 C 2.820499 3.908829 2.429849 3.415830 1.403128 13 H 3.908829 4.997149 3.414926 4.312656 2.165473 14 C 3.753549 4.614033 4.279507 5.368393 3.818084 15 H 4.497440 5.409995 4.827899 5.897372 4.148498 16 H 4.377090 5.230036 4.842662 5.917530 4.295163 17 C 2.556590 2.812027 3.818084 4.708144 4.279506 18 H 3.007603 3.071704 4.295163 5.109691 4.842666 19 H 2.810518 2.725123 4.148497 4.890801 4.827896 11 12 13 14 15 11 H 0.000000 12 C 2.158835 0.000000 13 H 2.486754 1.088344 0.000000 14 C 4.708144 2.556590 2.812027 0.000000 15 H 4.890801 2.810517 2.725120 1.108425 0.000000 16 H 5.109692 3.007604 3.071709 1.108945 1.748899 17 C 5.368392 3.753549 4.614033 2.677887 3.596278 18 H 5.917534 4.377095 5.230041 3.291150 4.327916 19 H 5.897368 4.497437 5.409991 3.596278 4.370839 16 17 18 19 16 H 0.000000 17 C 3.291149 0.000000 18 H 3.585629 1.108945 0.000000 19 H 4.327915 1.108425 1.748899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148142 0.6869522 0.6107811 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5932544962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996845283714E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-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 16 0.000280003 -0.000000055 0.000113307 2 8 -0.000737349 0.000000680 -0.000911532 3 8 0.001382098 0.000000507 -0.000238921 4 6 -0.000084450 -0.000007101 0.000403359 5 6 -0.000084446 0.000006319 0.000403387 6 6 -0.000113528 -0.000025223 -0.000095310 7 1 -0.000009114 -0.000002201 -0.000008585 8 6 -0.000138005 0.000010726 -0.000639023 9 1 -0.000003375 -0.000003467 -0.000091291 10 6 -0.000138012 -0.000009596 -0.000639104 11 1 -0.000003374 0.000003636 -0.000091295 12 6 -0.000113540 0.000025358 -0.000095355 13 1 -0.000009116 0.000002213 -0.000008595 14 6 -0.000084762 -0.000057618 0.000757241 15 1 -0.000014668 0.000044013 0.000088818 16 1 -0.000014459 -0.000041420 0.000103402 17 6 -0.000084778 0.000056182 0.000757298 18 1 -0.000014474 0.000041220 0.000103467 19 1 -0.000014651 -0.000044175 0.000088731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382098 RMS 0.000321818 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 = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012642850 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.12204 # 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 16 0 1.732704 0.000143 0.152784 2 8 0 2.847273 0.001177 -0.768755 3 8 0 2.000479 -0.001123 1.573273 4 6 0 -0.726875 -0.710375 -0.216626 5 6 0 -0.727108 0.710535 -0.215318 6 6 0 -1.928647 1.409971 -0.145257 7 1 0 -1.934903 2.498300 -0.142572 8 6 0 -3.134509 0.697205 -0.064736 9 1 0 -4.075766 1.241566 0.003251 10 6 0 -3.134279 -0.698113 -0.066018 11 1 0 -4.075358 -1.242906 0.000969 12 6 0 -1.928184 -1.410333 -0.147849 13 1 0 -1.934083 -2.498667 -0.147165 14 6 0 0.625473 -1.339395 -0.238901 15 1 0 0.703541 -2.180651 0.478754 16 1 0 0.847872 -1.801057 -1.222447 17 6 0 0.625033 1.340038 -0.236431 18 1 0 0.847282 1.803587 -1.219123 19 1 0 0.702825 2.179994 0.482776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446202 0.000000 3 O 1.445509 2.490414 0.000000 4 C 2.586663 3.685877 3.338448 0.000000 5 C 2.586664 3.685876 3.338449 1.420911 0.000000 6 C 3.934708 5.018253 4.514705 2.438282 1.392054 7 H 4.447399 5.431108 4.967743 3.429346 2.158741 8 C 4.921683 6.063152 5.434964 2.793037 2.412142 9 H 5.941533 7.075524 6.397656 3.882460 3.397540 10 C 4.921683 6.063153 5.434962 2.412142 2.793037 11 H 5.941532 7.075524 6.397653 3.397540 3.882460 12 C 3.934707 5.018254 4.514701 1.392054 2.438282 13 H 4.447398 5.431110 4.967737 2.158741 3.429346 14 C 1.781499 2.648448 2.639240 1.491645 2.456062 15 H 2.433371 3.303368 2.762311 2.165953 3.299613 16 H 2.432798 2.729741 3.519135 2.163582 3.130968 17 C 1.781500 2.648447 2.639241 2.456062 1.491645 18 H 2.432798 2.729740 3.519136 3.130971 2.163583 19 H 2.433371 3.303367 2.762312 3.299612 2.165953 6 7 8 9 10 6 C 0.000000 7 H 1.088350 0.000000 8 C 1.403076 2.165422 0.000000 9 H 2.158828 2.486753 1.089457 0.000000 10 C 2.429783 3.414882 1.395319 2.157208 0.000000 11 H 3.415774 4.312630 2.157208 2.484473 1.089457 12 C 2.820305 3.908642 2.429783 3.415774 1.403076 13 H 3.908642 4.996969 3.414882 4.312630 2.165422 14 C 3.753839 4.614401 4.279665 5.368579 3.817966 15 H 4.495594 5.407404 4.827843 5.897411 4.150128 16 H 4.379508 5.233969 4.841587 5.916257 4.290844 17 C 2.556264 2.811343 3.817966 4.707936 4.279665 18 H 3.002316 3.063028 4.290844 5.103574 4.841589 19 H 2.812828 2.729466 4.150128 4.893416 4.827840 11 12 13 14 15 11 H 0.000000 12 C 2.158828 0.000000 13 H 2.486753 1.088350 0.000000 14 C 4.707936 2.556264 2.811343 0.000000 15 H 4.893416 2.812827 2.729463 1.108528 0.000000 16 H 5.103575 3.002318 3.063032 1.109034 1.749002 17 C 5.368579 3.753839 4.614401 2.679434 3.593453 18 H 5.916260 4.379512 5.233973 3.299753 4.333313 19 H 5.897408 4.495592 5.407400 3.593452 4.360647 16 17 18 19 16 H 0.000000 17 C 3.299752 0.000000 18 H 3.604645 1.109034 0.000000 19 H 4.333312 1.108528 1.749002 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158996 0.6860633 0.6099192 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5421743802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000196 0.000000 0.000373 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998481918290E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-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 16 0.000259068 -0.000000054 0.000107974 2 8 -0.000720136 0.000000640 -0.000857101 3 8 0.001308243 0.000000487 -0.000244157 4 6 -0.000079836 -0.000007502 0.000382192 5 6 -0.000079834 0.000006763 0.000382221 6 6 -0.000103733 -0.000024670 -0.000091598 7 1 -0.000008313 -0.000002157 -0.000008233 8 6 -0.000122458 0.000010566 -0.000607091 9 1 -0.000001747 -0.000003445 -0.000086605 10 6 -0.000122462 -0.000009489 -0.000607157 11 1 -0.000001746 0.000003606 -0.000086607 12 6 -0.000103744 0.000024803 -0.000091624 13 1 -0.000008314 0.000002169 -0.000008240 14 6 -0.000079663 -0.000053930 0.000723723 15 1 -0.000014024 0.000043658 0.000083788 16 1 -0.000013801 -0.000038648 0.000100485 17 6 -0.000079679 0.000052560 0.000723782 18 1 -0.000013814 0.000038456 0.000100546 19 1 -0.000014007 -0.000043811 0.000083704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308243 RMS 0.000306026 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 = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013421932 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.36639 # 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 16 0 1.734023 0.000143 0.153370 2 8 0 2.838893 0.001185 -0.779867 3 8 0 2.016780 -0.001118 1.570996 4 6 0 -0.727943 -0.710315 -0.210333 5 6 0 -0.728176 0.710462 -0.209025 6 6 0 -1.930259 1.409879 -0.146784 7 1 0 -1.936469 2.498214 -0.144208 8 6 0 -3.136666 0.697231 -0.074735 9 1 0 -4.078384 1.241602 -0.013567 10 6 0 -3.136437 -0.698121 -0.076017 11 1 0 -4.077976 -1.242913 -0.015849 12 6 0 -1.929796 -1.410239 -0.149378 13 1 0 -1.935649 -2.498579 -0.148803 14 6 0 0.624009 -1.340158 -0.226926 15 1 0 0.700947 -2.175433 0.497957 16 1 0 0.845905 -1.810588 -1.206520 17 6 0 0.623569 1.340779 -0.224455 18 1 0 0.845311 1.813088 -1.203178 19 1 0 0.700233 2.174740 0.501968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446261 0.000000 3 O 1.445550 2.490468 0.000000 4 C 2.588108 3.681429 3.348073 0.000000 5 C 2.588109 3.681429 3.348074 1.420778 0.000000 6 C 3.937564 5.012986 4.529989 2.438201 1.392143 7 H 4.449879 5.426168 4.981642 3.429222 2.158757 8 C 4.925604 6.057145 5.454735 2.793120 2.412268 9 H 5.945852 7.069270 6.419207 3.882545 3.397677 10 C 4.925604 6.057145 5.454733 2.412268 2.793120 11 H 5.945852 7.069270 6.419204 3.397677 3.882544 12 C 3.937563 5.012987 4.529986 1.392143 2.438201 13 H 4.449878 5.426170 4.981638 2.158757 3.429222 14 C 1.781337 2.647764 2.639197 1.491560 2.456373 15 H 2.432923 3.307765 2.758708 2.165634 3.297060 16 H 2.432448 2.727006 3.515640 2.163327 3.135031 17 C 1.781337 2.647764 2.639198 2.456373 1.491560 18 H 2.432448 2.727005 3.515640 3.135033 2.163328 19 H 2.432923 3.307765 2.758709 3.297059 2.165634 6 7 8 9 10 6 C 0.000000 7 H 1.088356 0.000000 8 C 1.403024 2.165373 0.000000 9 H 2.158820 2.486753 1.089455 0.000000 10 C 2.429719 3.414840 1.395352 2.157241 0.000000 11 H 3.415718 4.312605 2.157241 2.484516 1.089455 12 C 2.820119 3.908462 2.429719 3.415718 1.403024 13 H 3.908462 4.996795 3.414840 4.312604 2.165373 14 C 3.754119 4.614758 4.279813 5.368753 3.817845 15 H 4.493706 5.404749 4.827779 5.897439 4.151797 16 H 4.381955 5.237928 4.840554 5.915033 4.286568 17 C 2.555944 2.810675 3.817845 4.707725 4.279812 18 H 2.997055 3.054360 4.286568 5.097504 4.840556 19 H 2.815205 2.733930 4.151797 4.896090 4.827777 11 12 13 14 15 11 H 0.000000 12 C 2.158820 0.000000 13 H 2.486753 1.088356 0.000000 14 C 4.707725 2.555944 2.810675 0.000000 15 H 4.896090 2.815205 2.733928 1.108629 0.000000 16 H 5.097504 2.997056 3.054363 1.109119 1.749104 17 C 5.368753 3.754119 4.614758 2.680938 3.590489 18 H 5.915036 4.381958 5.237931 3.308323 4.338548 19 H 5.897437 4.493704 5.404747 3.590488 4.350175 16 17 18 19 16 H 0.000000 17 C 3.308323 0.000000 18 H 3.623678 1.109119 0.000000 19 H 4.338547 1.108629 1.749104 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169267 0.6852120 0.6090937 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4932096391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003786812 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-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 16 0.000239315 -0.000000053 0.000102707 2 8 -0.000701872 0.000000600 -0.000804104 3 8 0.001236007 0.000000468 -0.000248293 4 6 -0.000075348 -0.000007885 0.000361633 5 6 -0.000075356 0.000007190 0.000361605 6 6 -0.000094454 -0.000024139 -0.000087825 7 1 -0.000007554 -0.000002116 -0.000007878 8 6 -0.000107878 0.000010413 -0.000575840 9 1 -0.000000231 -0.000003424 -0.000082032 10 6 -0.000107882 -0.000009390 -0.000575893 11 1 -0.000000231 0.000003576 -0.000082037 12 6 -0.000094466 0.000024270 -0.000087846 13 1 -0.000007554 0.000002127 -0.000007885 14 6 -0.000074685 -0.000050350 0.000690489 15 1 -0.000013384 0.000043246 0.000078792 16 1 -0.000013173 -0.000035891 0.000097539 17 6 -0.000074703 0.000049041 0.000690561 18 1 -0.000013186 0.000035704 0.000097598 19 1 -0.000013367 -0.000043390 0.000078708 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236007 RMS 0.000290568 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 = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014266674 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.61074 # 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 16 0 1.735283 0.000143 0.153956 2 8 0 2.830317 0.001194 -0.790889 3 8 0 2.033010 -0.001113 1.568556 4 6 0 -0.728993 -0.710256 -0.204063 5 6 0 -0.729226 0.710392 -0.202755 6 6 0 -1.931799 1.409790 -0.148325 7 1 0 -1.937963 2.498132 -0.145856 8 6 0 -3.138690 0.697256 -0.084720 9 1 0 -4.080816 1.241638 -0.030344 10 6 0 -3.138461 -0.698128 -0.086003 11 1 0 -4.080408 -1.242918 -0.032628 12 6 0 -1.931337 -1.410147 -0.150920 13 1 0 -1.937143 -2.498494 -0.150452 14 6 0 0.622554 -1.340898 -0.214901 15 1 0 0.698351 -2.170073 0.517219 16 1 0 0.843974 -1.820123 -1.190423 17 6 0 0.622114 1.341496 -0.212429 18 1 0 0.843378 1.822592 -1.187065 19 1 0 0.697638 2.169345 0.521219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446316 0.000000 3 O 1.445593 2.490519 0.000000 4 C 2.589498 3.676848 3.357637 0.000000 5 C 2.589498 3.676848 3.357638 1.420649 0.000000 6 C 3.940301 5.007472 4.545111 2.438123 1.392229 7 H 4.452254 5.421001 4.995403 3.429103 2.158772 8 C 4.929355 6.050803 5.474259 2.793201 2.412389 9 H 5.949982 7.062640 6.440480 3.882626 3.397809 10 C 4.929355 6.050803 5.474258 2.412389 2.793201 11 H 5.949982 7.062641 6.440478 3.397809 3.882626 12 C 3.940300 5.007473 4.545109 1.392229 2.438123 13 H 4.452253 5.421003 4.995399 2.158772 3.429103 14 C 1.781182 2.647109 2.639153 1.491478 2.456674 15 H 2.432494 3.312224 2.755180 2.165323 3.294453 16 H 2.432109 2.724404 3.512061 2.163085 3.139101 17 C 1.781182 2.647109 2.639154 2.456674 1.491478 18 H 2.432109 2.724403 3.512061 3.139102 2.163086 19 H 2.432494 3.312224 2.755180 3.294452 2.165323 6 7 8 9 10 6 C 0.000000 7 H 1.088362 0.000000 8 C 1.402973 2.165325 0.000000 9 H 2.158812 2.486753 1.089454 0.000000 10 C 2.429657 3.414800 1.395385 2.157272 0.000000 11 H 3.415665 4.312580 2.157272 2.484557 1.089454 12 C 2.819938 3.908288 2.429657 3.415665 1.402973 13 H 3.908288 4.996628 3.414800 4.312580 2.165325 14 C 3.754389 4.615101 4.279950 5.368915 3.817722 15 H 4.491777 5.402032 4.827711 5.897460 4.153507 16 H 4.384430 5.241910 4.839566 5.913859 4.282337 17 C 2.555630 2.810023 3.817722 4.707513 4.279950 18 H 2.991821 3.045706 4.282337 5.091483 4.839567 19 H 2.817651 2.738518 4.153507 4.898825 4.827709 11 12 13 14 15 11 H 0.000000 12 C 2.158812 0.000000 13 H 2.486753 1.088362 0.000000 14 C 4.707513 2.555630 2.810024 0.000000 15 H 4.898825 2.817650 2.738516 1.108728 0.000000 16 H 5.091483 2.991822 3.045708 1.109201 1.749204 17 C 5.368915 3.754389 4.615101 2.682395 3.587383 18 H 5.913861 4.384432 5.241912 3.316856 4.343615 19 H 5.897458 4.491775 5.402030 3.587383 4.339420 16 17 18 19 16 H 0.000000 17 C 3.316855 0.000000 18 H 3.642717 1.109201 0.000000 19 H 4.343615 1.108728 1.749204 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178971 0.6843983 0.6083046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4463603510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151470602 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-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 16 0.000220694 -0.000000052 0.000097514 2 8 -0.000682580 0.000000562 -0.000752536 3 8 0.001165377 0.000000451 -0.000251337 4 6 -0.000071003 -0.000008253 0.000341584 5 6 -0.000071002 0.000007594 0.000341610 6 6 -0.000085682 -0.000023631 -0.000084020 7 1 -0.000006837 -0.000002075 -0.000007525 8 6 -0.000094239 0.000010270 -0.000545249 9 1 0.000001179 -0.000003403 -0.000077571 10 6 -0.000094241 -0.000009298 -0.000545298 11 1 0.000001179 0.000003548 -0.000077569 12 6 -0.000085689 0.000023757 -0.000084020 13 1 -0.000006838 0.000002087 -0.000007528 14 6 -0.000069832 -0.000046880 0.000657558 15 1 -0.000012745 0.000042776 0.000073831 16 1 -0.000012577 -0.000033150 0.000094566 17 6 -0.000069845 0.000045640 0.000657618 18 1 -0.000012588 0.000032970 0.000094621 19 1 -0.000012730 -0.000042912 0.000073750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165377 RMS 0.000275435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015185338 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 16.85509 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.736484 0.000142 0.154539 2 8 0 2.821545 0.001202 -0.801818 3 8 0 2.049165 -0.001107 1.565955 4 6 0 -0.730026 -0.710200 -0.197816 5 6 0 -0.730259 0.710324 -0.196508 6 6 0 -1.933266 1.409704 -0.149879 7 1 0 -1.939384 2.498052 -0.147515 8 6 0 -3.140579 0.697282 -0.094690 9 1 0 -4.083064 1.241672 -0.047082 10 6 0 -3.140350 -0.698136 -0.095974 11 1 0 -4.082657 -1.242922 -0.049368 12 6 0 -1.932804 -1.410060 -0.152474 13 1 0 -1.938564 -2.498412 -0.152112 14 6 0 0.621108 -1.341614 -0.202827 15 1 0 0.695752 -2.164573 0.536535 16 1 0 0.842081 -1.829656 -1.174159 17 6 0 0.620668 1.342189 -0.200353 18 1 0 0.841481 1.832093 -1.170784 19 1 0 0.695042 2.163808 0.540524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446367 0.000000 3 O 1.445637 2.490567 0.000000 4 C 2.590832 3.672134 3.367135 0.000000 5 C 2.590832 3.672133 3.367136 1.420524 0.000000 6 C 3.942918 5.001713 4.560070 2.438048 1.392313 7 H 4.454525 5.415608 5.009022 3.428988 2.158786 8 C 4.932936 6.044127 5.493535 2.793278 2.412505 9 H 5.953922 7.055638 6.461472 3.882704 3.397935 10 C 4.932936 6.044128 5.493534 2.412505 2.793278 11 H 5.953922 7.055638 6.461471 3.397935 3.882704 12 C 3.942918 5.001714 4.560068 1.392313 2.438048 13 H 4.454525 5.415609 5.009019 2.158786 3.428988 14 C 1.781034 2.646482 2.639108 1.491399 2.456965 15 H 2.432084 3.316740 2.751729 2.165021 3.291791 16 H 2.431781 2.721940 3.508400 2.162856 3.143175 17 C 1.781034 2.646481 2.639108 2.456965 1.491399 18 H 2.431781 2.721939 3.508400 3.143176 2.162856 19 H 2.432084 3.316740 2.751730 3.291790 2.165021 6 7 8 9 10 6 C 0.000000 7 H 1.088368 0.000000 8 C 1.402924 2.165279 0.000000 9 H 2.158804 2.486754 1.089453 0.000000 10 C 2.429598 3.414761 1.395418 2.157303 0.000000 11 H 3.415613 4.312557 2.157303 2.484596 1.089453 12 C 2.819765 3.908121 2.429598 3.415613 1.402924 13 H 3.908121 4.996466 3.414761 4.312557 2.165279 14 C 3.754648 4.615432 4.280079 5.369065 3.817597 15 H 4.489806 5.399253 4.827638 5.897474 4.155260 16 H 4.386930 5.245913 4.838620 5.912733 4.278151 17 C 2.555325 2.809391 3.817597 4.707302 4.280079 18 H 2.986617 3.037069 4.278151 5.085514 4.838621 19 H 2.820165 2.743231 4.155260 4.901624 4.827637 11 12 13 14 15 11 H 0.000000 12 C 2.158804 0.000000 13 H 2.486754 1.088368 0.000000 14 C 4.707302 2.555325 2.809391 0.000000 15 H 4.901624 2.820165 2.743229 1.108823 0.000000 16 H 5.085514 2.986618 3.037071 1.109280 1.749301 17 C 5.369065 3.754648 4.615432 2.683803 3.584134 18 H 5.912735 4.386932 5.245915 3.325345 4.348507 19 H 5.897473 4.489805 5.399252 3.584134 4.328382 16 17 18 19 16 H 0.000000 17 C 3.325345 0.000000 18 H 3.661751 1.109280 0.000000 19 H 4.348507 1.108823 1.749301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188125 0.6836220 0.6075517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4016264724 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100291395780 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-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 16 0.000203147 -0.000000052 0.000092388 2 8 -0.000662275 0.000000523 -0.000702390 3 8 0.001096341 0.000000435 -0.000253283 4 6 -0.000066794 -0.000008614 0.000322109 5 6 -0.000066795 0.000007994 0.000322134 6 6 -0.000077387 -0.000023143 -0.000080183 7 1 -0.000006162 -0.000002036 -0.000007167 8 6 -0.000081520 0.000010121 -0.000515313 9 1 0.000002486 -0.000003385 -0.000073205 10 6 -0.000081519 -0.000009200 -0.000515353 11 1 0.000002486 0.000003522 -0.000073202 12 6 -0.000077394 0.000023265 -0.000080173 13 1 -0.000006163 0.000002047 -0.000007168 14 6 -0.000065101 -0.000043532 0.000624916 15 1 -0.000012110 0.000042248 0.000068908 16 1 -0.000012011 -0.000030431 0.000091563 17 6 -0.000065114 0.000042355 0.000624976 18 1 -0.000012021 0.000030258 0.000091614 19 1 -0.000012095 -0.000042376 0.000068829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096341 RMS 0.000260616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016185493 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.09944 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.737626 0.000142 0.155121 2 8 0 2.812579 0.001210 -0.812653 3 8 0 2.065243 -0.001102 1.563191 4 6 0 -0.731040 -0.710146 -0.191591 5 6 0 -0.731273 0.710258 -0.190283 6 6 0 -1.934660 1.409622 -0.151445 7 1 0 -1.940732 2.497976 -0.149184 8 6 0 -3.142334 0.697306 -0.104646 9 1 0 -4.085129 1.241706 -0.063782 10 6 0 -3.142105 -0.698143 -0.105930 11 1 0 -4.084722 -1.242926 -0.066068 12 6 0 -1.934198 -1.409975 -0.154040 13 1 0 -1.939913 -2.498333 -0.153782 14 6 0 0.619671 -1.342304 -0.190705 15 1 0 0.693154 -2.158930 0.555897 16 1 0 0.840222 -1.839181 -1.157731 17 6 0 0.619231 1.342856 -0.188231 18 1 0 0.839619 1.841587 -1.154339 19 1 0 0.692445 2.158129 0.559875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446414 0.000000 3 O 1.445682 2.490613 0.000000 4 C 2.592109 3.667285 3.376566 0.000000 5 C 2.592109 3.667285 3.376566 1.420404 0.000000 6 C 3.945415 4.995708 4.574860 2.437977 1.392394 7 H 4.456691 5.409990 5.022495 3.428877 2.158800 8 C 4.936347 6.037119 5.512559 2.793353 2.412616 9 H 5.957674 7.048263 6.482182 3.882779 3.398057 10 C 4.936347 6.037120 5.512559 2.412616 2.793353 11 H 5.957674 7.048264 6.482181 3.398057 3.882779 12 C 3.945415 4.995709 4.574858 1.392394 2.437977 13 H 4.456691 5.409991 5.022493 2.158800 3.428877 14 C 1.780893 2.645882 2.639063 1.491323 2.457246 15 H 2.431694 3.321310 2.748362 2.164727 3.289075 16 H 2.431465 2.719616 3.504658 2.162640 3.147251 17 C 1.780893 2.645882 2.639063 2.457246 1.491323 18 H 2.431465 2.719615 3.504658 3.147252 2.162640 19 H 2.431694 3.321310 2.748362 3.289074 2.164727 6 7 8 9 10 6 C 0.000000 7 H 1.088373 0.000000 8 C 1.402876 2.165235 0.000000 9 H 2.158796 2.486755 1.089451 0.000000 10 C 2.429541 3.414725 1.395450 2.157333 0.000000 11 H 3.415563 4.312534 2.157333 2.484633 1.089451 12 C 2.819599 3.907960 2.429541 3.415563 1.402876 13 H 3.907960 4.996312 3.414725 4.312534 2.165235 14 C 3.754897 4.615749 4.280198 5.369205 3.817472 15 H 4.487795 5.396413 4.827564 5.897484 4.157057 16 H 4.389454 5.249934 4.837717 5.911656 4.274013 17 C 2.555028 2.808779 3.817472 4.707093 4.280198 18 H 2.981445 3.028454 4.274013 5.079598 4.837718 19 H 2.822751 2.748069 4.157057 4.904487 4.827563 11 12 13 14 15 11 H 0.000000 12 C 2.158796 0.000000 13 H 2.486755 1.088373 0.000000 14 C 4.707093 2.555028 2.808779 0.000000 15 H 4.904488 2.822750 2.748068 1.108916 0.000000 16 H 5.079598 2.981446 3.028456 1.109355 1.749397 17 C 5.369205 3.754897 4.615749 2.685161 3.580740 18 H 5.911657 4.389455 5.249935 3.333786 4.353217 19 H 5.897483 4.487794 5.396412 3.580740 4.317061 16 17 18 19 16 H 0.000000 17 C 3.333786 0.000000 18 H 3.680770 1.109355 0.000000 19 H 4.353217 1.108916 1.749397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196741 0.6828830 0.6068349 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3590065827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423709829 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 16 0.000186663 -0.000000050 0.000087337 2 8 -0.000641012 0.000000485 -0.000653629 3 8 0.001028871 0.000000419 -0.000254172 4 6 -0.000062729 -0.000008966 0.000303153 5 6 -0.000062730 0.000008384 0.000303179 6 6 -0.000069565 -0.000022678 -0.000076317 7 1 -0.000005527 -0.000001999 -0.000006807 8 6 -0.000069685 0.000009972 -0.000486003 9 1 0.000003694 -0.000003366 -0.000068940 10 6 -0.000069685 -0.000009100 -0.000486038 11 1 0.000003693 0.000003496 -0.000068936 12 6 -0.000069572 0.000022795 -0.000076299 13 1 -0.000005528 0.000002010 -0.000006808 14 6 -0.000060489 -0.000040307 0.000592568 15 1 -0.000011479 0.000041662 0.000064028 16 1 -0.000011473 -0.000027735 0.000088531 17 6 -0.000060501 0.000039193 0.000592626 18 1 -0.000011482 0.000027568 0.000088578 19 1 -0.000011464 -0.000041781 0.000063950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028871 RMS 0.000246101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017281011 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.34379 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.738709 0.000142 0.155701 2 8 0 2.803420 0.001218 -0.823392 3 8 0 2.081240 -0.001096 1.560264 4 6 0 -0.732035 -0.710094 -0.185386 5 6 0 -0.732268 0.710194 -0.184078 6 6 0 -1.935980 1.409544 -0.153022 7 1 0 -1.942007 2.497904 -0.150862 8 6 0 -3.143955 0.697331 -0.114588 9 1 0 -4.087012 1.241739 -0.080444 10 6 0 -3.143727 -0.698149 -0.115872 11 1 0 -4.086604 -1.242929 -0.082731 12 6 0 -1.935518 -1.409895 -0.155617 13 1 0 -1.941188 -2.498258 -0.155461 14 6 0 0.618244 -1.342968 -0.178539 15 1 0 0.690556 -2.153146 0.575300 16 1 0 0.838398 -1.848693 -1.141140 17 6 0 0.617803 1.343497 -0.176064 18 1 0 0.837792 1.851068 -1.137731 19 1 0 0.689850 2.152309 0.579267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446456 0.000000 3 O 1.445727 2.490656 0.000000 4 C 2.593328 3.662303 3.385925 0.000000 5 C 2.593328 3.662302 3.385926 1.420289 0.000000 6 C 3.947792 4.989458 4.589479 2.437908 1.392472 7 H 4.458751 5.404148 5.035819 3.428771 2.158814 8 C 4.939589 6.029780 5.531329 2.793424 2.412723 9 H 5.961237 7.040520 6.502607 3.882851 3.398174 10 C 4.939589 6.029781 5.531329 2.412723 2.793424 11 H 5.961237 7.040520 6.502606 3.398174 3.882851 12 C 3.947792 4.989459 4.589478 1.392472 2.437908 13 H 4.458751 5.404148 5.035818 2.158814 3.428771 14 C 1.780759 2.645311 2.639018 1.491251 2.457516 15 H 2.431324 3.325932 2.745082 2.164442 3.286305 16 H 2.431161 2.717434 3.500836 2.162437 3.151327 17 C 1.780759 2.645311 2.639018 2.457516 1.491251 18 H 2.431161 2.717434 3.500836 3.151328 2.162437 19 H 2.431324 3.325932 2.745082 3.286305 2.164442 6 7 8 9 10 6 C 0.000000 7 H 1.088378 0.000000 8 C 1.402829 2.165193 0.000000 9 H 2.158787 2.486756 1.089450 0.000000 10 C 2.429486 3.414690 1.395480 2.157361 0.000000 11 H 3.415514 4.312513 2.157361 2.484668 1.089450 12 C 2.819440 3.907806 2.429486 3.415514 1.402829 13 H 3.907806 4.996164 3.414690 4.312513 2.165193 14 C 3.755134 4.616053 4.280310 5.369335 3.817347 15 H 4.485745 5.393511 4.827488 5.897491 4.158901 16 H 4.392000 5.253971 4.836857 5.910627 4.269923 17 C 2.554741 2.808187 3.817347 4.706887 4.280310 18 H 2.976308 3.019865 4.269923 5.073739 4.836858 19 H 2.825407 2.753033 4.158901 4.907419 4.827487 11 12 13 14 15 11 H 0.000000 12 C 2.158787 0.000000 13 H 2.486756 1.088378 0.000000 14 C 4.706887 2.554741 2.808187 0.000000 15 H 4.907419 2.825407 2.753033 1.109005 0.000000 16 H 5.073739 2.976308 3.019866 1.109426 1.749490 17 C 5.369335 3.755134 4.616053 2.686466 3.577200 18 H 5.910628 4.392001 5.253972 3.342172 4.357739 19 H 5.897490 4.485744 5.393510 3.577200 4.305457 16 17 18 19 16 H 0.000000 17 C 3.342172 0.000000 18 H 3.699763 1.109426 0.000000 19 H 4.357739 1.109005 1.749490 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204835 0.6821812 0.6061541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3184997972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548554951 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.90D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-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 16 0.000171209 -0.000000047 0.000082360 2 8 -0.000618823 0.000000452 -0.000606222 3 8 0.000962940 0.000000398 -0.000254030 4 6 -0.000058817 -0.000009328 0.000284692 5 6 -0.000058818 0.000008782 0.000284721 6 6 -0.000062190 -0.000022235 -0.000072432 7 1 -0.000004932 -0.000001964 -0.000006450 8 6 -0.000058719 0.000009804 -0.000457300 9 1 0.000004806 -0.000003349 -0.000064774 10 6 -0.000058717 -0.000008983 -0.000457322 11 1 0.000004805 0.000003471 -0.000064766 12 6 -0.000062197 0.000022348 -0.000072400 13 1 -0.000004933 0.000001974 -0.000006446 14 6 -0.000055992 -0.000037204 0.000560510 15 1 -0.000010851 0.000041016 0.000059189 16 1 -0.000010962 -0.000025065 0.000085471 17 6 -0.000056003 0.000036152 0.000560568 18 1 -0.000010968 0.000024907 0.000085515 19 1 -0.000010839 -0.000041129 0.000059115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962940 RMS 0.000231879 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018493347 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.58814 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.739733 0.000141 0.156278 2 8 0 2.794071 0.001227 -0.834033 3 8 0 2.097155 -0.001091 1.557174 4 6 0 -0.733010 -0.710045 -0.179201 5 6 0 -0.733243 0.710133 -0.177893 6 6 0 -1.937226 1.409470 -0.154609 7 1 0 -1.943208 2.497834 -0.152549 8 6 0 -3.145443 0.697354 -0.124515 9 1 0 -4.088712 1.241770 -0.097070 10 6 0 -3.145214 -0.698155 -0.125800 11 1 0 -4.088305 -1.242930 -0.099357 12 6 0 -1.936763 -1.409817 -0.157204 13 1 0 -1.942389 -2.498186 -0.157148 14 6 0 0.616826 -1.343605 -0.166330 15 1 0 0.687961 -2.147221 0.594738 16 1 0 0.836608 -1.858188 -1.124389 17 6 0 0.616385 1.344111 -0.163854 18 1 0 0.835999 1.860531 -1.120962 19 1 0 0.687256 2.146346 0.598694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446494 0.000000 3 O 1.445774 2.490696 0.000000 4 C 2.594488 3.657186 3.395210 0.000000 5 C 2.594489 3.657186 3.395210 1.420178 0.000000 6 C 3.950048 4.982964 4.603923 2.437843 1.392547 7 H 4.460706 5.398081 5.048992 3.428670 2.158827 8 C 4.942661 6.022112 5.549842 2.793491 2.412824 9 H 5.964613 7.032408 6.522743 3.882919 3.398285 10 C 4.942661 6.022112 5.549841 2.412824 2.793491 11 H 5.964612 7.032408 6.522743 3.398285 3.882919 12 C 3.950048 4.982964 4.603922 1.392547 2.437843 13 H 4.460706 5.398082 5.048990 2.158827 3.428670 14 C 1.780632 2.644767 2.638974 1.491181 2.457775 15 H 2.430974 3.330602 2.741895 2.164166 3.283482 16 H 2.430870 2.715398 3.496937 2.162247 3.155401 17 C 1.780632 2.644767 2.638975 2.457775 1.491181 18 H 2.430870 2.715398 3.496937 3.155402 2.162248 19 H 2.430974 3.330602 2.741895 3.283481 2.164166 6 7 8 9 10 6 C 0.000000 7 H 1.088383 0.000000 8 C 1.402784 2.165152 0.000000 9 H 2.158779 2.486757 1.089449 0.000000 10 C 2.429434 3.414657 1.395510 2.157389 0.000000 11 H 3.415468 4.312492 2.157389 2.484702 1.089449 12 C 2.819288 3.907660 2.429434 3.415468 1.402784 13 H 3.907660 4.996023 3.414657 4.312492 2.165152 14 C 3.755361 4.616343 4.280413 5.369455 3.817224 15 H 4.483656 5.390550 4.827413 5.897497 4.160793 16 H 4.394566 5.258020 4.836039 5.909645 4.265884 17 C 2.554464 2.807619 3.817224 4.706684 4.280413 18 H 2.971207 3.011307 4.265884 5.067938 4.836040 19 H 2.828137 2.758125 4.160793 4.910420 4.827413 11 12 13 14 15 11 H 0.000000 12 C 2.158779 0.000000 13 H 2.486757 1.088383 0.000000 14 C 4.706684 2.554464 2.807619 0.000000 15 H 4.910420 2.828137 2.758124 1.109091 0.000000 16 H 5.067938 2.971207 3.011308 1.109493 1.749580 17 C 5.369455 3.755361 4.616343 2.687717 3.573511 18 H 5.909646 4.394567 5.258021 3.350499 4.362065 19 H 5.897496 4.483655 5.390549 3.573511 4.293569 16 17 18 19 16 H 0.000000 17 C 3.350499 0.000000 18 H 3.718720 1.109493 0.000000 19 H 4.362065 1.109091 1.749580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212421 0.6815166 0.6055093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2801054100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100666067813 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-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 16 0.000156756 -0.000000048 0.000077470 2 8 -0.000595720 0.000000418 -0.000560171 3 8 0.000898525 0.000000385 -0.000252850 4 6 -0.000055026 -0.000009628 0.000266711 5 6 -0.000055029 0.000009118 0.000266734 6 6 -0.000055320 -0.000021817 -0.000068520 7 1 -0.000004376 -0.000001930 -0.000006088 8 6 -0.000048557 0.000009688 -0.000429177 9 1 0.000005826 -0.000003333 -0.000060695 10 6 -0.000048554 -0.000008914 -0.000429203 11 1 0.000005825 0.000003446 -0.000060690 12 6 -0.000055327 0.000021925 -0.000068487 13 1 -0.000004377 0.000001940 -0.000006087 14 6 -0.000051618 -0.000034247 0.000528737 15 1 -0.000010229 0.000040313 0.000054402 16 1 -0.000010473 -0.000022427 0.000082379 17 6 -0.000051629 0.000033256 0.000528796 18 1 -0.000010481 0.000022267 0.000082418 19 1 -0.000010215 -0.000040414 0.000054323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898525 RMS 0.000217939 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019821827 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 17.83249 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.740698 0.000141 0.156853 2 8 0 2.784531 0.001235 -0.844573 3 8 0 2.112984 -0.001085 1.553921 4 6 0 -0.733966 -0.709998 -0.173034 5 6 0 -0.734199 0.710075 -0.171727 6 6 0 -1.938397 1.409399 -0.156205 7 1 0 -1.944336 2.497769 -0.154244 8 6 0 -3.146798 0.697378 -0.134428 9 1 0 -4.090232 1.241801 -0.113659 10 6 0 -3.146569 -0.698161 -0.135713 11 1 0 -4.089825 -1.242931 -0.115946 12 6 0 -1.937935 -1.409744 -0.158800 13 1 0 -1.943517 -2.498118 -0.158843 14 6 0 0.615418 -1.344213 -0.154081 15 1 0 0.685370 -2.141154 0.614203 16 1 0 0.834850 -1.867659 -1.107480 17 6 0 0.614977 1.344696 -0.151604 18 1 0 0.834238 1.869970 -1.104037 19 1 0 0.684667 2.140243 0.618147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446528 0.000000 3 O 1.445821 2.490734 0.000000 4 C 2.595590 3.651936 3.404417 0.000000 5 C 2.595590 3.651936 3.404417 1.420073 0.000000 6 C 3.952183 4.976226 4.618190 2.437781 1.392619 7 H 4.462556 5.391792 5.062010 3.428573 2.158839 8 C 4.945564 6.014115 5.568095 2.793556 2.412921 9 H 5.967801 7.023931 6.542589 3.882984 3.398391 10 C 4.945564 6.014115 5.568094 2.412921 2.793556 11 H 5.967800 7.023931 6.542589 3.398391 3.882984 12 C 3.952183 4.976226 4.618189 1.392619 2.437781 13 H 4.462555 5.391792 5.062009 2.158839 3.428573 14 C 1.780512 2.644250 2.638933 1.491116 2.458023 15 H 2.430644 3.335316 2.738804 2.163900 3.280604 16 H 2.430591 2.713510 3.492961 2.162071 3.159471 17 C 1.780512 2.644250 2.638933 2.458023 1.491116 18 H 2.430591 2.713510 3.492962 3.159472 2.162071 19 H 2.430644 3.335316 2.738804 3.280604 2.163900 6 7 8 9 10 6 C 0.000000 7 H 1.088388 0.000000 8 C 1.402741 2.165113 0.000000 9 H 2.158771 2.486759 1.089448 0.000000 10 C 2.429384 3.414626 1.395539 2.157415 0.000000 11 H 3.415423 4.312473 2.157415 2.484733 1.089448 12 C 2.819144 3.907521 2.429384 3.415423 1.402741 13 H 3.907521 4.995889 3.414626 4.312473 2.165113 14 C 3.755576 4.616618 4.280508 5.369567 3.817102 15 H 4.481529 5.387529 4.827341 5.897503 4.162735 16 H 4.397150 5.262081 4.835262 5.908710 4.261896 17 C 2.554198 2.807074 3.817102 4.706487 4.280508 18 H 2.966144 3.002784 4.261896 5.062198 4.835263 19 H 2.830940 2.763344 4.162734 4.913492 4.827340 11 12 13 14 15 11 H 0.000000 12 C 2.158771 0.000000 13 H 2.486759 1.088388 0.000000 14 C 4.706487 2.554198 2.807074 0.000000 15 H 4.913492 2.830940 2.763344 1.109174 0.000000 16 H 5.062198 2.966145 3.002784 1.109557 1.749667 17 C 5.369567 3.755576 4.616618 2.688910 3.569673 18 H 5.908711 4.397151 5.262081 3.358760 4.366191 19 H 5.897502 4.481529 5.387528 3.569673 4.281399 16 17 18 19 16 H 0.000000 17 C 3.358760 0.000000 18 H 3.737630 1.109557 0.000000 19 H 4.366191 1.109174 1.749667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219512 0.6808889 0.6049003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2438215280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776379298 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 16 0.000143265 -0.000000041 0.000072653 2 8 -0.000571736 0.000000375 -0.000515423 3 8 0.000835592 0.000000373 -0.000250669 4 6 -0.000051382 -0.000009924 0.000249176 5 6 -0.000051386 0.000009446 0.000249201 6 6 -0.000048891 -0.000021416 -0.000064599 7 1 -0.000003857 -0.000001899 -0.000005733 8 6 -0.000039203 0.000009560 -0.000401619 9 1 0.000006756 -0.000003317 -0.000056710 10 6 -0.000039201 -0.000008834 -0.000401633 11 1 0.000006756 0.000003424 -0.000056702 12 6 -0.000048898 0.000021520 -0.000064561 13 1 -0.000003857 0.000001908 -0.000005727 14 6 -0.000047357 -0.000031429 0.000497252 15 1 -0.000009610 0.000039548 0.000049656 16 1 -0.000010010 -0.000019811 0.000079256 17 6 -0.000047367 0.000030494 0.000497302 18 1 -0.000010016 0.000019668 0.000079293 19 1 -0.000009598 -0.000039644 0.000049588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835592 RMS 0.000204269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021296646 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.07684 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.741604 0.000141 0.157425 2 8 0 2.774803 0.001243 -0.855011 3 8 0 2.128724 -0.001079 1.550505 4 6 0 -0.734901 -0.709954 -0.166886 5 6 0 -0.735134 0.710019 -0.165578 6 6 0 -1.939493 1.409332 -0.157809 7 1 0 -1.945390 2.497707 -0.155945 8 6 0 -3.148020 0.697400 -0.144327 9 1 0 -4.091571 1.241831 -0.130213 10 6 0 -3.147791 -0.698166 -0.145611 11 1 0 -4.091164 -1.242931 -0.132500 12 6 0 -1.939031 -1.409675 -0.160405 13 1 0 -1.944571 -2.498053 -0.160544 14 6 0 0.614020 -1.344792 -0.141792 15 1 0 0.682784 -2.134947 0.633689 16 1 0 0.833124 -1.877101 -1.090417 17 6 0 0.613579 1.345252 -0.139314 18 1 0 0.832508 1.879380 -1.086956 19 1 0 0.682084 2.133999 0.637622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446557 0.000000 3 O 1.445868 2.490770 0.000000 4 C 2.596631 3.646552 3.413544 0.000000 5 C 2.596631 3.646552 3.413544 1.419973 0.000000 6 C 3.954197 4.969244 4.632276 2.437723 1.392688 7 H 4.464299 5.385280 5.074870 3.428482 2.158851 8 C 4.948298 6.005792 5.586085 2.793617 2.413012 9 H 5.970802 7.015090 6.562142 3.883046 3.398492 10 C 4.948298 6.005792 5.586085 2.413012 2.793617 11 H 5.970801 7.015090 6.562141 3.398492 3.883046 12 C 3.954196 4.969245 4.632276 1.392688 2.437723 13 H 4.464299 5.385281 5.074869 2.158851 3.428482 14 C 1.780399 2.643761 2.638894 1.491053 2.458258 15 H 2.430334 3.340071 2.735815 2.163644 3.277674 16 H 2.430326 2.711772 3.488912 2.161908 3.163534 17 C 1.780399 2.643761 2.638894 2.458258 1.491053 18 H 2.430326 2.711772 3.488912 3.163535 2.161908 19 H 2.430334 3.340071 2.735815 3.277674 2.163644 6 7 8 9 10 6 C 0.000000 7 H 1.088392 0.000000 8 C 1.402699 2.165076 0.000000 9 H 2.158764 2.486761 1.089447 0.000000 10 C 2.429337 3.414597 1.395567 2.157440 0.000000 11 H 3.415381 4.312454 2.157440 2.484763 1.089447 12 C 2.819008 3.907389 2.429337 3.415381 1.402699 13 H 3.907389 4.995762 3.414597 4.312454 2.165076 14 C 3.755780 4.616879 4.280596 5.369669 3.816984 15 H 4.479366 5.384450 4.827272 5.897512 4.164727 16 H 4.399750 5.266148 4.834527 5.907821 4.257961 17 C 2.553943 2.806555 3.816984 4.706296 4.280596 18 H 2.961123 2.994299 4.257961 5.056519 4.834527 19 H 2.833817 2.768691 4.164727 4.916637 4.827272 11 12 13 14 15 11 H 0.000000 12 C 2.158764 0.000000 13 H 2.486761 1.088392 0.000000 14 C 4.706296 2.553943 2.806555 0.000000 15 H 4.916637 2.833817 2.768690 1.109254 0.000000 16 H 5.056520 2.961124 2.994300 1.109616 1.749751 17 C 5.369669 3.755780 4.616879 2.690045 3.565685 18 H 5.907822 4.399751 5.266149 3.366951 4.370110 19 H 5.897511 4.479365 5.384449 3.565684 4.268948 16 17 18 19 16 H 0.000000 17 C 3.366951 0.000000 18 H 3.756483 1.109616 0.000000 19 H 4.370109 1.109254 1.749751 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226120 0.6802982 0.6043270 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2096469235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879614314 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-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 16 0.000130721 -0.000000044 0.000067915 2 8 -0.000546906 0.000000347 -0.000471953 3 8 0.000774105 0.000000358 -0.000247502 4 6 -0.000047893 -0.000010224 0.000232065 5 6 -0.000047898 0.000009783 0.000232083 6 6 -0.000042879 -0.000021044 -0.000060651 7 1 -0.000003374 -0.000001870 -0.000005371 8 6 -0.000030638 0.000009422 -0.000374585 9 1 0.000007602 -0.000003301 -0.000052803 10 6 -0.000030637 -0.000008742 -0.000374621 11 1 0.000007601 0.000003401 -0.000052802 12 6 -0.000042887 0.000021142 -0.000060625 13 1 -0.000003375 0.000001878 -0.000005374 14 6 -0.000043204 -0.000028740 0.000466035 15 1 -0.000009000 0.000038729 0.000044971 16 1 -0.000009566 -0.000017243 0.000076107 17 6 -0.000043215 0.000027867 0.000466085 18 1 -0.000009573 0.000017090 0.000076135 19 1 -0.000008985 -0.000038809 0.000044890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774105 RMS 0.000190857 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022945246 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.32119 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.742452 0.000140 0.157994 2 8 0 2.764888 0.001251 -0.865345 3 8 0 2.144372 -0.001073 1.546926 4 6 0 -0.735816 -0.709912 -0.160754 5 6 0 -0.736049 0.709966 -0.159446 6 6 0 -1.940514 1.409269 -0.159421 7 1 0 -1.946370 2.497648 -0.157651 8 6 0 -3.149109 0.697422 -0.154210 9 1 0 -4.092731 1.241860 -0.146731 10 6 0 -3.148880 -0.698170 -0.155496 11 1 0 -4.092324 -1.242930 -0.149020 12 6 0 -1.940051 -1.409609 -0.162017 13 1 0 -1.945551 -2.497992 -0.162252 14 6 0 0.612633 -1.345341 -0.129467 15 1 0 0.680205 -2.128599 0.653191 16 1 0 0.831429 -1.886510 -1.073202 17 6 0 0.612192 1.345778 -0.126988 18 1 0 0.830810 1.888756 -1.069725 19 1 0 0.679508 2.127615 0.657111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446582 0.000000 3 O 1.445916 2.490803 0.000000 4 C 2.597611 3.641034 3.422587 0.000000 5 C 2.597611 3.641034 3.422588 1.419879 0.000000 6 C 3.956088 4.962021 4.646178 2.437668 1.392753 7 H 4.465936 5.378548 5.087569 3.428395 2.158863 8 C 4.950862 5.997143 5.603811 2.793674 2.413098 9 H 5.973616 7.005888 6.581399 3.883103 3.398587 10 C 4.950862 5.997143 5.603811 2.413098 2.793674 11 H 5.973616 7.005888 6.581399 3.398587 3.883103 12 C 3.956088 4.962021 4.646178 1.392753 2.437668 13 H 4.465936 5.378549 5.087569 2.158863 3.428395 14 C 1.780293 2.643298 2.638858 1.490994 2.458481 15 H 2.430045 3.344864 2.732931 2.163399 3.274692 16 H 2.430073 2.710186 3.484790 2.161759 3.167589 17 C 1.780293 2.643298 2.638858 2.458481 1.490994 18 H 2.430073 2.710186 3.484790 3.167589 2.161758 19 H 2.430045 3.344864 2.732931 3.274692 2.163399 6 7 8 9 10 6 C 0.000000 7 H 1.088397 0.000000 8 C 1.402660 2.165042 0.000000 9 H 2.158756 2.486763 1.089446 0.000000 10 C 2.429292 3.414570 1.395593 2.157463 0.000000 11 H 3.415341 4.312437 2.157463 2.484791 1.089446 12 C 2.818879 3.907265 2.429292 3.415341 1.402660 13 H 3.907265 4.995642 3.414570 4.312437 2.165042 14 C 3.755972 4.617126 4.280677 5.369763 3.816869 15 H 4.477166 5.381312 4.827208 5.897524 4.166773 16 H 4.402365 5.270222 4.833832 5.906979 4.254080 17 C 2.553701 2.806062 3.816869 4.706112 4.280677 18 H 2.956145 2.985859 4.254080 5.050906 4.833832 19 H 2.836769 2.774165 4.166773 4.919856 4.827208 11 12 13 14 15 11 H 0.000000 12 C 2.158756 0.000000 13 H 2.486763 1.088397 0.000000 14 C 4.706112 2.553701 2.806062 0.000000 15 H 4.919856 2.836769 2.774165 1.109330 0.000000 16 H 5.050906 2.956145 2.985859 1.109672 1.749831 17 C 5.369763 3.755972 4.617126 2.691120 3.561545 18 H 5.906979 4.402365 5.270222 3.375066 4.373816 19 H 5.897524 4.477166 5.381312 3.561545 4.256216 16 17 18 19 16 H 0.000000 17 C 3.375066 0.000000 18 H 3.775268 1.109672 0.000000 19 H 4.373816 1.109330 1.749831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232259 0.6797443 0.6037894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1775814022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975891582 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 16 0.000119051 -0.000000034 0.000063292 2 8 -0.000521197 0.000000304 -0.000429768 3 8 0.000714035 0.000000343 -0.000243358 4 6 -0.000044509 -0.000010444 0.000215350 5 6 -0.000044512 0.000010030 0.000215378 6 6 -0.000037383 -0.000020694 -0.000056716 7 1 -0.000002928 -0.000001841 -0.000005020 8 6 -0.000022784 0.000009358 -0.000348085 9 1 0.000008364 -0.000003288 -0.000048986 10 6 -0.000022783 -0.000008724 -0.000348089 11 1 0.000008365 0.000003382 -0.000048974 12 6 -0.000037387 0.000020786 -0.000056680 13 1 -0.000002928 0.000001849 -0.000005012 14 6 -0.000039164 -0.000026208 0.000435086 15 1 -0.000008392 0.000037844 0.000040320 16 1 -0.000009145 -0.000014692 0.000072922 17 6 -0.000039172 0.000025390 0.000435131 18 1 -0.000009148 0.000014565 0.000072949 19 1 -0.000008381 -0.000037923 0.000040260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714035 RMS 0.000177690 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024797957 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.56554 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.743240 0.000140 0.158560 2 8 0 2.754788 0.001258 -0.875574 3 8 0 2.159926 -0.001067 1.543183 4 6 0 -0.736709 -0.709874 -0.154637 5 6 0 -0.736942 0.709916 -0.153330 6 6 0 -1.941459 1.409210 -0.161040 7 1 0 -1.947275 2.497593 -0.159363 8 6 0 -3.150065 0.697444 -0.164080 9 1 0 -4.093712 1.241888 -0.163218 10 6 0 -3.149836 -0.698173 -0.165365 11 1 0 -4.093305 -1.242928 -0.165505 12 6 0 -1.940996 -1.409547 -0.163635 13 1 0 -1.946456 -2.497934 -0.163963 14 6 0 0.611257 -1.345858 -0.117108 15 1 0 0.677635 -2.122113 0.672700 16 1 0 0.829763 -1.895879 -1.055840 17 6 0 0.610815 1.346272 -0.114628 18 1 0 0.829141 1.898094 -1.052344 19 1 0 0.676939 2.121092 0.676609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446604 0.000000 3 O 1.445964 2.490833 0.000000 4 C 2.598531 3.635383 3.431545 0.000000 5 C 2.598531 3.635383 3.431545 1.419790 0.000000 6 C 3.957856 4.954555 4.659894 2.437617 1.392814 7 H 4.467466 5.371596 5.100105 3.428314 2.158873 8 C 4.953258 5.988171 5.621270 2.793728 2.413179 9 H 5.976244 6.996325 6.600359 3.883158 3.398676 10 C 4.953258 5.988171 5.621270 2.413179 2.793728 11 H 5.976244 6.996325 6.600358 3.398676 3.883158 12 C 3.957856 4.954556 4.659894 1.392814 2.437617 13 H 4.467466 5.371597 5.100104 2.158873 3.428314 14 C 1.780194 2.642862 2.638827 1.490939 2.458691 15 H 2.429776 3.349690 2.730157 2.163164 3.271657 16 H 2.429834 2.708754 3.480599 2.161622 3.171633 17 C 1.780194 2.642862 2.638827 2.458691 1.490939 18 H 2.429835 2.708754 3.480599 3.171634 2.161622 19 H 2.429776 3.349690 2.730157 3.271657 2.163164 6 7 8 9 10 6 C 0.000000 7 H 1.088401 0.000000 8 C 1.402622 2.165009 0.000000 9 H 2.158749 2.486765 1.089445 0.000000 10 C 2.429251 3.414544 1.395618 2.157486 0.000000 11 H 3.415303 4.312421 2.157486 2.484817 1.089445 12 C 2.818758 3.907148 2.429251 3.415303 1.402622 13 H 3.907148 4.995529 3.414544 4.312421 2.165009 14 C 3.756153 4.617358 4.280751 5.369850 3.816758 15 H 4.474932 5.378120 4.827152 5.897543 4.168872 16 H 4.404991 5.274297 4.833176 5.906180 4.250254 17 C 2.553472 2.805596 3.816758 4.705936 4.280751 18 H 2.951213 2.977466 4.250254 5.045358 4.833177 19 H 2.839796 2.779767 4.168872 4.923152 4.827151 11 12 13 14 15 11 H 0.000000 12 C 2.158749 0.000000 13 H 2.486765 1.088401 0.000000 14 C 4.705936 2.553472 2.805596 0.000000 15 H 4.923152 2.839796 2.779767 1.109402 0.000000 16 H 5.045358 2.951213 2.977466 1.109723 1.749907 17 C 5.369850 3.756153 4.617358 2.692132 3.557253 18 H 5.906181 4.404992 5.274298 3.383100 4.377305 19 H 5.897543 4.474931 5.378119 3.557252 4.243206 16 17 18 19 16 H 0.000000 17 C 3.383100 0.000000 18 H 3.793975 1.109723 0.000000 19 H 4.377304 1.109402 1.749907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237939 0.6792270 0.6032874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1476213637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065323405 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-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 16 0.000108310 -0.000000042 0.000058765 2 8 -0.000494707 0.000000277 -0.000388760 3 8 0.000655325 0.000000335 -0.000238316 4 6 -0.000041284 -0.000010671 0.000199034 5 6 -0.000041288 0.000010294 0.000199022 6 6 -0.000032276 -0.000020366 -0.000052764 7 1 -0.000002515 -0.000001815 -0.000004659 8 6 -0.000015680 0.000009273 -0.000322038 9 1 0.000009049 -0.000003276 -0.000045234 10 6 -0.000015678 -0.000008685 -0.000322071 11 1 0.000009047 0.000003361 -0.000045236 12 6 -0.000032284 0.000020453 -0.000052744 13 1 -0.000002516 0.000001823 -0.000004666 14 6 -0.000035212 -0.000023805 0.000404389 15 1 -0.000007796 0.000036907 0.000035741 16 1 -0.000008742 -0.000012200 0.000069709 17 6 -0.000035223 0.000023050 0.000404436 18 1 -0.000008748 0.000012058 0.000069729 19 1 -0.000007781 -0.000036972 0.000035662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655325 RMS 0.000164760 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026908879 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 18.80989 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.743970 0.000139 0.159122 2 8 0 2.744505 0.001266 -0.885694 3 8 0 2.175384 -0.001061 1.539278 4 6 0 -0.737581 -0.709838 -0.148535 5 6 0 -0.737814 0.709868 -0.147228 6 6 0 -1.942328 1.409154 -0.162663 7 1 0 -1.948106 2.497542 -0.161078 8 6 0 -3.150889 0.697465 -0.173935 9 1 0 -4.094514 1.241915 -0.179671 10 6 0 -3.150660 -0.698176 -0.175221 11 1 0 -4.094107 -1.242925 -0.181959 12 6 0 -1.941866 -1.409489 -0.165259 13 1 0 -1.947287 -2.497880 -0.165679 14 6 0 0.609891 -1.346344 -0.104715 15 1 0 0.675075 -2.115488 0.692213 16 1 0 0.828127 -1.905206 -1.038331 17 6 0 0.609450 1.346735 -0.102235 18 1 0 0.827501 1.907386 -1.034820 19 1 0 0.674382 2.114431 0.696109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446621 0.000000 3 O 1.446011 2.490862 0.000000 4 C 2.599388 3.629600 3.440413 0.000000 5 C 2.599388 3.629600 3.440413 1.419706 0.000000 6 C 3.959503 4.946850 4.673420 2.437569 1.392872 7 H 4.468890 5.364425 5.112475 3.428238 2.158883 8 C 4.955485 5.978876 5.638459 2.793779 2.413255 9 H 5.978686 6.986405 6.619018 3.883208 3.398759 10 C 4.955485 5.978876 5.638459 2.413255 2.793779 11 H 5.978686 6.986405 6.619018 3.398759 3.883208 12 C 3.959503 4.946850 4.673420 1.392872 2.437569 13 H 4.468890 5.364425 5.112475 2.158883 3.428238 14 C 1.780102 2.642453 2.638800 1.490887 2.458887 15 H 2.429527 3.354546 2.727498 2.162940 3.268571 16 H 2.429610 2.707478 3.476339 2.161500 3.175665 17 C 1.780102 2.642453 2.638800 2.458887 1.490887 18 H 2.429610 2.707478 3.476339 3.175665 2.161500 19 H 2.429527 3.354546 2.727498 3.268571 2.162940 6 7 8 9 10 6 C 0.000000 7 H 1.088404 0.000000 8 C 1.402587 2.164978 0.000000 9 H 2.158742 2.486768 1.089444 0.000000 10 C 2.429211 3.414521 1.395641 2.157507 0.000000 11 H 3.415267 4.312406 2.157507 2.484841 1.089444 12 C 2.818645 3.907039 2.429211 3.415267 1.402587 13 H 3.907039 4.995424 3.414521 4.312406 2.164978 14 C 3.756322 4.617574 4.280819 5.369929 3.816653 15 H 4.472663 5.374871 4.827102 5.897569 4.171027 16 H 4.407629 5.278374 4.832560 5.905426 4.246484 17 C 2.553256 2.805158 3.816653 4.705769 4.280819 18 H 2.946327 2.969125 4.246484 5.039878 4.832560 19 H 2.842898 2.785496 4.171027 4.926524 4.827102 11 12 13 14 15 11 H 0.000000 12 C 2.158742 0.000000 13 H 2.486768 1.088404 0.000000 14 C 4.705769 2.553256 2.805158 0.000000 15 H 4.926524 2.842898 2.785496 1.109471 0.000000 16 H 5.039878 2.946327 2.969125 1.109771 1.749979 17 C 5.369929 3.756322 4.617574 2.693080 3.552808 18 H 5.905426 4.407629 5.278373 3.391049 4.380570 19 H 5.897569 4.472663 5.374871 3.552808 4.229920 16 17 18 19 16 H 0.000000 17 C 3.391049 0.000000 18 H 3.812594 1.109771 0.000000 19 H 4.380570 1.109471 1.749979 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243173 0.6787465 0.6028209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1197666864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101148015539 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 16 0.000098461 -0.000000027 0.000054286 2 8 -0.000467420 0.000000240 -0.000348931 3 8 0.000597953 0.000000309 -0.000232308 4 6 -0.000038205 -0.000010889 0.000183028 5 6 -0.000038204 0.000010536 0.000183056 6 6 -0.000027579 -0.000020061 -0.000048842 7 1 -0.000002137 -0.000001790 -0.000004311 8 6 -0.000009293 0.000009187 -0.000296476 9 1 0.000009653 -0.000003263 -0.000041565 10 6 -0.000009290 -0.000008642 -0.000296480 11 1 0.000009654 0.000003344 -0.000041555 12 6 -0.000027581 0.000020139 -0.000048805 13 1 -0.000002137 0.000001798 -0.000004302 14 6 -0.000031381 -0.000021567 0.000373949 15 1 -0.000007198 0.000035904 0.000031196 16 1 -0.000008360 -0.000009723 0.000066458 17 6 -0.000031386 0.000020864 0.000373987 18 1 -0.000008361 0.000009607 0.000066475 19 1 -0.000007187 -0.000035966 0.000031138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597953 RMS 0.000152054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029324990 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.05424 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.744641 0.000139 0.159681 2 8 0 2.734039 0.001273 -0.895706 3 8 0 2.190742 -0.001055 1.535209 4 6 0 -0.738432 -0.709805 -0.142446 5 6 0 -0.738664 0.709824 -0.141139 6 6 0 -1.943121 1.409103 -0.164292 7 1 0 -1.948863 2.497495 -0.162798 8 6 0 -3.151581 0.697485 -0.183776 9 1 0 -4.095139 1.241941 -0.196093 10 6 0 -3.151352 -0.698178 -0.185061 11 1 0 -4.094731 -1.242921 -0.198381 12 6 0 -1.942658 -1.409436 -0.166888 13 1 0 -1.948044 -2.497830 -0.167398 14 6 0 0.608537 -1.346797 -0.092293 15 1 0 0.672527 -2.108727 0.711721 16 1 0 0.826518 -1.914482 -1.020682 17 6 0 0.608095 1.347165 -0.089812 18 1 0 0.825890 1.916630 -1.017153 19 1 0 0.671835 2.107632 0.715605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446634 0.000000 3 O 1.446058 2.490888 0.000000 4 C 2.600183 3.623684 3.449190 0.000000 5 C 2.600183 3.623684 3.449190 1.419629 0.000000 6 C 3.961026 4.938904 4.686754 2.437524 1.392926 7 H 4.470207 5.357037 5.124676 3.428167 2.158893 8 C 4.957544 5.969261 5.655376 2.793825 2.413325 9 H 5.980943 6.976130 6.637374 3.883255 3.398836 10 C 4.957544 5.969261 5.655376 2.413325 2.793825 11 H 5.980943 6.976130 6.637374 3.398836 3.883255 12 C 3.961026 4.938904 4.686754 1.392926 2.437524 13 H 4.470207 5.357037 5.124676 2.158893 3.428167 14 C 1.780017 2.642068 2.638780 1.490839 2.459071 15 H 2.429299 3.359428 2.724957 2.162727 3.265434 16 H 2.429399 2.706358 3.472015 2.161391 3.179681 17 C 1.780017 2.642068 2.638780 2.459071 1.490839 18 H 2.429399 2.706358 3.472015 3.179681 2.161391 19 H 2.429299 3.359428 2.724957 3.265433 2.162727 6 7 8 9 10 6 C 0.000000 7 H 1.088408 0.000000 8 C 1.402554 2.164950 0.000000 9 H 2.158735 2.486770 1.089443 0.000000 10 C 2.429175 3.414499 1.395664 2.157526 0.000000 11 H 3.415234 4.312392 2.157526 2.484863 1.089443 12 C 2.818540 3.906937 2.429175 3.415234 1.402554 13 H 3.906937 4.995327 3.414499 4.312392 2.164950 14 C 3.756478 4.617775 4.280881 5.370001 3.816553 15 H 4.470362 5.371568 4.827063 5.897604 4.173238 16 H 4.410274 5.282446 4.831982 5.904715 4.242771 17 C 2.553054 2.804750 3.816553 4.705611 4.280881 18 H 2.941492 2.960841 4.242771 5.034468 4.831982 19 H 2.846077 2.791351 4.173238 4.929975 4.827063 11 12 13 14 15 11 H 0.000000 12 C 2.158735 0.000000 13 H 2.486770 1.088408 0.000000 14 C 4.705611 2.553054 2.804750 0.000000 15 H 4.929975 2.846077 2.791351 1.109536 0.000000 16 H 5.034468 2.941492 2.960841 1.109814 1.750047 17 C 5.370001 3.756478 4.617775 2.693963 3.548210 18 H 5.904715 4.410275 5.282447 3.398907 4.383608 19 H 5.897604 4.470362 5.371568 3.548210 4.216361 16 17 18 19 16 H 0.000000 17 C 3.398907 0.000000 18 H 3.831114 1.109814 0.000000 19 H 4.383608 1.109536 1.750047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247969 0.6783024 0.6023899 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0940154862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101224067012 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-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 16 0.000089449 -0.000000039 0.000049880 2 8 -0.000439340 0.000000214 -0.000310243 3 8 0.000541873 0.000000306 -0.000225379 4 6 -0.000035294 -0.000011136 0.000167373 5 6 -0.000035296 0.000010818 0.000167376 6 6 -0.000023226 -0.000019778 -0.000044902 7 1 -0.000001792 -0.000001768 -0.000003951 8 6 -0.000003625 0.000009054 -0.000271314 9 1 0.000010186 -0.000003252 -0.000037955 10 6 -0.000003622 -0.000008555 -0.000271348 11 1 0.000010183 0.000003325 -0.000037956 12 6 -0.000023233 0.000019854 -0.000044875 13 1 -0.000001794 0.000001775 -0.000003955 14 6 -0.000027632 -0.000019460 0.000343740 15 1 -0.000006612 0.000034846 0.000026722 16 1 -0.000007991 -0.000007309 0.000063175 17 6 -0.000027639 0.000018822 0.000343774 18 1 -0.000007995 0.000007181 0.000063188 19 1 -0.000006599 -0.000034896 0.000026650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541873 RMS 0.000139559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032123595 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.29859 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.745253 0.000139 0.160236 2 8 0 2.723393 0.001281 -0.905606 3 8 0 2.205998 -0.001048 1.530978 4 6 0 -0.739260 -0.709775 -0.136370 5 6 0 -0.739493 0.709782 -0.135062 6 6 0 -1.943837 1.409056 -0.165924 7 1 0 -1.949545 2.497451 -0.164519 8 6 0 -3.152141 0.697504 -0.193603 9 1 0 -4.095586 1.241966 -0.212484 10 6 0 -3.151912 -0.698180 -0.194889 11 1 0 -4.095178 -1.242916 -0.214773 12 6 0 -1.943375 -1.409386 -0.168520 13 1 0 -1.948726 -2.497783 -0.169120 14 6 0 0.607194 -1.347217 -0.079843 15 1 0 0.669991 -2.101830 0.731219 16 1 0 0.824936 -1.923705 -1.002894 17 6 0 0.606752 1.347561 -0.077361 18 1 0 0.824305 1.925819 -0.999349 19 1 0 0.669302 2.100699 0.735089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446644 0.000000 3 O 1.446105 2.490912 0.000000 4 C 2.600915 3.617636 3.457873 0.000000 5 C 2.600915 3.617636 3.457873 1.419557 0.000000 6 C 3.962426 4.930720 4.699893 2.437483 1.392976 7 H 4.471417 5.349432 5.136705 3.428101 2.158901 8 C 4.959435 5.959327 5.672019 2.793869 2.413389 9 H 5.983014 6.965500 6.655426 3.883299 3.398908 10 C 4.959435 5.959327 5.672019 2.413389 2.793869 11 H 5.983014 6.965500 6.655426 3.398908 3.883299 12 C 3.962426 4.930720 4.699894 1.392976 2.437483 13 H 4.471417 5.349432 5.136706 2.158901 3.428101 14 C 1.779939 2.641710 2.638766 1.490794 2.459240 15 H 2.429091 3.364332 2.722538 2.162526 3.262246 16 H 2.429203 2.705397 3.467628 2.161296 3.183681 17 C 1.779939 2.641709 2.638766 2.459240 1.490794 18 H 2.429203 2.705397 3.467628 3.183680 2.161296 19 H 2.429091 3.364332 2.722538 3.262246 2.162526 6 7 8 9 10 6 C 0.000000 7 H 1.088411 0.000000 8 C 1.402523 2.164924 0.000000 9 H 2.158729 2.486772 1.089442 0.000000 10 C 2.429142 3.414479 1.395684 2.157544 0.000000 11 H 3.415203 4.312379 2.157544 2.484883 1.089442 12 C 2.818443 3.906844 2.429142 3.415203 1.402523 13 H 3.906844 4.995237 3.414479 4.312379 2.164924 14 C 3.756623 4.617961 4.280938 5.370066 3.816460 15 H 4.468029 5.368212 4.827034 5.897650 4.175506 16 H 4.412927 5.286515 4.831442 5.904046 4.239116 17 C 2.552867 2.804371 3.816460 4.705464 4.280938 18 H 2.936707 2.952617 4.239116 5.029129 4.831441 19 H 2.849332 2.797332 4.175506 4.933505 4.827034 11 12 13 14 15 11 H 0.000000 12 C 2.158729 0.000000 13 H 2.486772 1.088411 0.000000 14 C 4.705464 2.552867 2.804371 0.000000 15 H 4.933505 2.849332 2.797332 1.109597 0.000000 16 H 5.029129 2.936707 2.952617 1.109853 1.750110 17 C 5.370066 3.756623 4.617961 2.694780 3.543459 18 H 5.904046 4.412926 5.286514 3.406669 4.386415 19 H 5.897650 4.468029 5.368212 3.543459 4.202531 16 17 18 19 16 H 0.000000 17 C 3.406669 0.000000 18 H 3.849525 1.109853 0.000000 19 H 4.386415 1.109597 1.750110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252338 0.6778949 0.6019942 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0703649841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293569898 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-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 16 0.000081311 -0.000000020 0.000045610 2 8 -0.000410492 0.000000180 -0.000272651 3 8 0.000487016 0.000000272 -0.000217610 4 6 -0.000032511 -0.000011347 0.000152003 5 6 -0.000032514 0.000011054 0.000152032 6 6 -0.000019301 -0.000019519 -0.000040996 7 1 -0.000001480 -0.000001748 -0.000003603 8 6 0.000001380 0.000008949 -0.000246591 9 1 0.000010643 -0.000003241 -0.000034414 10 6 0.000001383 -0.000008495 -0.000246591 11 1 0.000010644 0.000003309 -0.000034402 12 6 -0.000019304 0.000019588 -0.000040958 13 1 -0.000001480 0.000001754 -0.000003594 14 6 -0.000023981 -0.000017516 0.000313747 15 1 -0.000006028 0.000033727 0.000022287 16 1 -0.000007642 -0.000004917 0.000059856 17 6 -0.000023985 0.000016927 0.000313777 18 1 -0.000007641 0.000004813 0.000059865 19 1 -0.000006019 -0.000033771 0.000022232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487016 RMS 0.000127269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035409682 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.54294 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.745807 0.000138 0.160787 2 8 0 2.712569 0.001288 -0.915393 3 8 0 2.221149 -0.001042 1.526584 4 6 0 -0.740066 -0.709747 -0.130304 5 6 0 -0.740299 0.709743 -0.128997 6 6 0 -1.944477 1.409014 -0.167560 7 1 0 -1.950152 2.497412 -0.166243 8 6 0 -3.152569 0.697522 -0.203416 9 1 0 -4.095856 1.241991 -0.228847 10 6 0 -3.152340 -0.698180 -0.204701 11 1 0 -4.095448 -1.242910 -0.231135 12 6 0 -1.944015 -1.409340 -0.170155 13 1 0 -1.949333 -2.497741 -0.170843 14 6 0 0.605863 -1.347603 -0.067367 15 1 0 0.667471 -2.094800 0.750699 16 1 0 0.823381 -1.932868 -0.984973 17 6 0 0.605421 1.347923 -0.064884 18 1 0 0.822747 1.934949 -0.981410 19 1 0 0.666784 2.093632 0.754558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446649 0.000000 3 O 1.446151 2.490934 0.000000 4 C 2.601584 3.611457 3.466459 0.000000 5 C 2.601584 3.611457 3.466459 1.419491 0.000000 6 C 3.963702 4.922298 4.712835 2.437446 1.393022 7 H 4.472520 5.341612 5.148561 3.428041 2.158909 8 C 4.961157 5.949075 5.688386 2.793908 2.413449 9 H 5.984901 6.954519 6.673171 3.883338 3.398973 10 C 4.961157 5.949075 5.688386 2.413449 2.793908 11 H 5.984901 6.954519 6.673171 3.398973 3.883338 12 C 3.963702 4.922298 4.712835 1.393022 2.437446 13 H 4.472520 5.341613 5.148561 2.158909 3.428041 14 C 1.779869 2.641375 2.638760 1.490754 2.459395 15 H 2.428903 3.369254 2.720245 2.162336 3.259010 16 H 2.429022 2.704594 3.463181 2.161215 3.187661 17 C 1.779869 2.641375 2.638760 2.459395 1.490754 18 H 2.429022 2.704594 3.463181 3.187661 2.161215 19 H 2.428903 3.369254 2.720245 3.259009 2.162336 6 7 8 9 10 6 C 0.000000 7 H 1.088414 0.000000 8 C 1.402495 2.164900 0.000000 9 H 2.158723 2.486774 1.089441 0.000000 10 C 2.429111 3.414461 1.395703 2.157561 0.000000 11 H 3.415175 4.312368 2.157561 2.484902 1.089441 12 C 2.818355 3.906759 2.429111 3.415175 1.402495 13 H 3.906759 4.995154 3.414461 4.312368 2.164900 14 C 3.756755 4.618130 4.280988 5.370124 3.816373 15 H 4.465666 5.364805 4.827018 5.897708 4.177833 16 H 4.415583 5.290574 4.830938 5.903418 4.235520 17 C 2.552695 2.804024 3.816373 4.705328 4.280988 18 H 2.931977 2.944457 4.235520 5.023862 4.830938 19 H 2.852663 2.803438 4.177833 4.937116 4.827018 11 12 13 14 15 11 H 0.000000 12 C 2.158723 0.000000 13 H 2.486774 1.088414 0.000000 14 C 4.705328 2.552695 2.804024 0.000000 15 H 4.937116 2.852662 2.803438 1.109654 0.000000 16 H 5.023862 2.931977 2.944457 1.109887 1.750168 17 C 5.370124 3.756755 4.618130 2.695528 3.538555 18 H 5.903418 4.415583 5.290575 3.414332 4.388985 19 H 5.897708 4.465666 5.364805 3.538555 4.188433 16 17 18 19 16 H 0.000000 17 C 3.414331 0.000000 18 H 3.867818 1.109887 0.000000 19 H 4.388985 1.109654 1.750168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256289 0.6775237 0.6016338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0488172677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356609348 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 16 0.000073908 -0.000000036 0.000041425 2 8 -0.000380795 0.000000158 -0.000236209 3 8 0.000433389 0.000000274 -0.000208866 4 6 -0.000029867 -0.000011540 0.000136918 5 6 -0.000029871 0.000011280 0.000136936 6 6 -0.000015755 -0.000019281 -0.000037082 7 1 -0.000001199 -0.000001729 -0.000003252 8 6 0.000005725 0.000008848 -0.000222204 9 1 0.000011033 -0.000003232 -0.000030922 10 6 0.000005729 -0.000008436 -0.000222236 11 1 0.000011030 0.000003292 -0.000030921 12 6 -0.000015763 0.000019344 -0.000037049 13 1 -0.000001201 0.000001735 -0.000003254 14 6 -0.000020425 -0.000015725 0.000283953 15 1 -0.000005457 0.000032551 0.000017922 16 1 -0.000007302 -0.000002588 0.000056501 17 6 -0.000020431 0.000015197 0.000283982 18 1 -0.000007304 0.000002473 0.000056505 19 1 -0.000005445 -0.000032583 0.000017855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433389 RMS 0.000115171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039304828 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 19.78729 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.746302 0.000138 0.161335 2 8 0 2.701568 0.001295 -0.925066 3 8 0 2.236192 -0.001035 1.522029 4 6 0 -0.740850 -0.709723 -0.124248 5 6 0 -0.741083 0.709708 -0.122941 6 6 0 -1.945040 1.408975 -0.169196 7 1 0 -1.950684 2.497376 -0.167966 8 6 0 -3.152865 0.697540 -0.213215 9 1 0 -4.095949 1.242014 -0.245181 10 6 0 -3.152636 -0.698180 -0.214501 11 1 0 -4.095542 -1.242904 -0.247470 12 6 0 -1.944578 -1.409299 -0.171792 13 1 0 -1.949865 -2.497702 -0.172568 14 6 0 0.604544 -1.347954 -0.054867 15 1 0 0.664967 -2.087637 0.770158 16 1 0 0.821851 -1.941968 -0.966920 17 6 0 0.604102 1.348251 -0.052384 18 1 0 0.821214 1.944014 -0.963342 19 1 0 0.664282 2.086433 0.774002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446651 0.000000 3 O 1.446196 2.490954 0.000000 4 C 2.602188 3.605148 3.474946 0.000000 5 C 2.602188 3.605148 3.474945 1.419432 0.000000 6 C 3.964855 4.913640 4.725576 2.437412 1.393064 7 H 4.473516 5.333579 5.160240 3.427987 2.158916 8 C 4.962711 5.938508 5.704473 2.793944 2.413502 9 H 5.986603 6.943188 6.690607 3.883374 3.399033 10 C 4.962711 5.938508 5.704474 2.413502 2.793944 11 H 5.986603 6.943188 6.690607 3.399033 3.883374 12 C 3.964855 4.913640 4.725576 1.393064 2.437412 13 H 4.473516 5.333579 5.160240 2.158916 3.427987 14 C 1.779805 2.641065 2.638762 1.490717 2.459536 15 H 2.428736 3.374191 2.718082 2.162158 3.255724 16 H 2.428856 2.703952 3.458677 2.161147 3.191621 17 C 1.779805 2.641065 2.638762 2.459536 1.490717 18 H 2.428856 2.703952 3.458677 3.191621 2.161147 19 H 2.428736 3.374191 2.718082 3.255724 2.162158 6 7 8 9 10 6 C 0.000000 7 H 1.088416 0.000000 8 C 1.402469 2.164878 0.000000 9 H 2.158718 2.486776 1.089441 0.000000 10 C 2.429083 3.414445 1.395721 2.157576 0.000000 11 H 3.415149 4.312357 2.157576 2.484919 1.089441 12 C 2.818275 3.906681 2.429083 3.415149 1.402469 13 H 3.906681 4.995080 3.414445 4.312357 2.164878 14 C 3.756875 4.618284 4.281033 5.370176 3.816293 15 H 4.463274 5.361348 4.827015 5.897780 4.180220 16 H 4.418242 5.294624 4.830470 5.902830 4.231984 17 C 2.552539 2.803708 3.816293 4.705203 4.281033 18 H 2.927301 2.936367 4.231984 5.018670 4.830470 19 H 2.856070 2.809667 4.180220 4.940808 4.827015 11 12 13 14 15 11 H 0.000000 12 C 2.158718 0.000000 13 H 2.486776 1.088416 0.000000 14 C 4.705203 2.552539 2.803708 0.000000 15 H 4.940808 2.856070 2.809667 1.109707 0.000000 16 H 5.018670 2.927301 2.936366 1.109917 1.750221 17 C 5.370176 3.756875 4.618284 2.696206 3.533498 18 H 5.902830 4.418242 5.294624 3.421889 4.391315 19 H 5.897780 4.463274 5.361348 3.533498 4.174072 16 17 18 19 16 H 0.000000 17 C 3.421890 0.000000 18 H 3.885984 1.109917 0.000000 19 H 4.391315 1.109707 1.750221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259831 0.6771889 0.6013087 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0293693680 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413263257 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-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 16 0.000067274 -0.000000013 0.000037309 2 8 -0.000350300 0.000000124 -0.000200827 3 8 0.000380936 0.000000236 -0.000199204 4 6 -0.000027359 -0.000011730 0.000122063 5 6 -0.000027363 0.000011495 0.000122086 6 6 -0.000012591 -0.000019069 -0.000033185 7 1 -0.000000952 -0.000001712 -0.000002905 8 6 0.000009426 0.000008751 -0.000198199 9 1 0.000011350 -0.000003225 -0.000027493 10 6 0.000009429 -0.000008384 -0.000198197 11 1 0.000011350 0.000003280 -0.000027484 12 6 -0.000012595 0.000019126 -0.000033148 13 1 -0.000000951 0.000001718 -0.000002898 14 6 -0.000016962 -0.000014094 0.000254350 15 1 -0.000004889 0.000031313 0.000013596 16 1 -0.000006979 -0.000000286 0.000053108 17 6 -0.000016967 0.000013619 0.000254372 18 1 -0.000006977 0.000000195 0.000053109 19 1 -0.000004880 -0.000031341 0.000013547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380936 RMS 0.000103258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.044022167 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.03165 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.746738 0.000137 0.161878 2 8 0 2.690391 0.001302 -0.934622 3 8 0 2.251126 -0.001029 1.517311 4 6 0 -0.741611 -0.709702 -0.118201 5 6 0 -0.741844 0.709676 -0.116893 6 6 0 -1.945526 1.408941 -0.170835 7 1 0 -1.951142 2.497344 -0.169691 8 6 0 -3.153030 0.697557 -0.223000 9 1 0 -4.095866 1.242037 -0.261490 10 6 0 -3.152801 -0.698179 -0.224285 11 1 0 -4.095459 -1.242896 -0.263777 12 6 0 -1.945063 -1.409261 -0.173430 13 1 0 -1.950323 -2.497667 -0.174291 14 6 0 0.603237 -1.348270 -0.042347 15 1 0 0.662481 -2.080345 0.789586 16 1 0 0.820345 -1.950998 -0.948743 17 6 0 0.602795 1.348543 -0.039862 18 1 0 0.819705 1.953012 -0.945147 19 1 0 0.661799 2.079104 0.793418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446649 0.000000 3 O 1.446239 2.490971 0.000000 4 C 2.602729 3.598710 3.483331 0.000000 5 C 2.602729 3.598710 3.483331 1.419378 0.000000 6 C 3.965884 4.904747 4.738115 2.437381 1.393101 7 H 4.474405 5.325333 5.171740 3.427938 2.158923 8 C 4.964097 5.927626 5.720281 2.793976 2.413550 9 H 5.988120 6.931509 6.707731 3.883406 3.399086 10 C 4.964097 5.927626 5.720280 2.413550 2.793976 11 H 5.988120 6.931510 6.707731 3.399086 3.883406 12 C 3.965884 4.904747 4.738115 1.393101 2.437381 13 H 4.474405 5.325334 5.171740 2.158923 3.427938 14 C 1.779748 2.640778 2.638774 1.490684 2.459662 15 H 2.428588 3.379138 2.716051 2.161993 3.252391 16 H 2.428706 2.703470 3.454119 2.161093 3.195558 17 C 1.779748 2.640778 2.638774 2.459662 1.490684 18 H 2.428706 2.703470 3.454119 3.195558 2.161093 19 H 2.428588 3.379138 2.716051 3.252391 2.161993 6 7 8 9 10 6 C 0.000000 7 H 1.088419 0.000000 8 C 1.402446 2.164858 0.000000 9 H 2.158713 2.486778 1.089440 0.000000 10 C 2.429058 3.414430 1.395736 2.157589 0.000000 11 H 3.415127 4.312348 2.157589 2.484934 1.089440 12 C 2.818203 3.906612 2.429058 3.415127 1.402446 13 H 3.906612 4.995013 3.414430 4.312348 2.164858 14 C 3.756982 4.618421 4.281073 5.370222 3.816221 15 H 4.460854 5.357842 4.827027 5.897868 4.182666 16 H 4.420901 5.298661 4.830037 5.902281 4.228509 17 C 2.552399 2.803425 3.816221 4.705091 4.281073 18 H 2.922682 2.928348 4.228509 5.013553 4.830037 19 H 2.859553 2.816019 4.182666 4.944582 4.827027 11 12 13 14 15 11 H 0.000000 12 C 2.158713 0.000000 13 H 2.486778 1.088419 0.000000 14 C 4.705091 2.552399 2.803425 0.000000 15 H 4.944581 2.859553 2.816018 1.109755 0.000000 16 H 5.013553 2.922682 2.928348 1.109942 1.750269 17 C 5.370222 3.756982 4.618421 2.696814 3.528289 18 H 5.902281 4.420902 5.298661 3.429339 4.393403 19 H 5.897868 4.460854 5.357842 3.528289 4.159451 16 17 18 19 16 H 0.000000 17 C 3.429339 0.000000 18 H 3.904011 1.109942 0.000000 19 H 4.393402 1.109755 1.750269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262971 0.6768903 0.6010188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120207691 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463602268 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-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 16 0.000061396 -0.000000028 0.000033230 2 8 -0.000319002 0.000000104 -0.000166482 3 8 0.000329619 0.000000238 -0.000188587 4 6 -0.000024996 -0.000011905 0.000107439 5 6 -0.000024988 0.000011698 0.000107459 6 6 -0.000009792 -0.000018881 -0.000029302 7 1 -0.000000732 -0.000001695 -0.000002561 8 6 0.000012488 0.000008648 -0.000174481 9 1 0.000011606 -0.000003220 -0.000024096 10 6 0.000012500 -0.000008317 -0.000174501 11 1 0.000011599 0.000003265 -0.000024107 12 6 -0.000009799 0.000018924 -0.000029267 13 1 -0.000000735 0.000001703 -0.000002558 14 6 -0.000013588 -0.000012619 0.000224908 15 1 -0.000004336 0.000030017 0.000009341 16 1 -0.000006662 0.000001949 0.000049678 17 6 -0.000013590 0.000012208 0.000224934 18 1 -0.000006665 -0.000002053 0.000049673 19 1 -0.000004323 -0.000030037 0.000009279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329619 RMS 0.000091530 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049853409 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.27600 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.747116 0.000137 0.162416 2 8 0 2.679042 0.001309 -0.944061 3 8 0 2.265948 -0.001021 1.512432 4 6 0 -0.742349 -0.709684 -0.112161 5 6 0 -0.742582 0.709646 -0.110853 6 6 0 -1.945934 1.408910 -0.172472 7 1 0 -1.951525 2.497316 -0.171413 8 6 0 -3.153063 0.697573 -0.232772 9 1 0 -4.095608 1.242058 -0.277771 10 6 0 -3.152835 -0.698177 -0.234057 11 1 0 -4.095200 -1.242888 -0.280060 12 6 0 -1.945472 -1.409228 -0.175068 13 1 0 -1.950706 -2.497636 -0.176014 14 6 0 0.601943 -1.348550 -0.029806 15 1 0 0.660014 -2.072925 0.808981 16 1 0 0.818863 -1.959956 -0.930443 17 6 0 0.601501 1.348800 -0.027322 18 1 0 0.818220 1.961934 -0.926831 19 1 0 0.659335 2.071648 0.812797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446644 0.000000 3 O 1.446282 2.490986 0.000000 4 C 2.603205 3.592142 3.491613 0.000000 5 C 2.603205 3.592142 3.491613 1.419331 0.000000 6 C 3.966789 4.895620 4.750449 2.437355 1.393134 7 H 4.475186 5.316877 5.183059 3.427896 2.158929 8 C 4.965315 5.916432 5.735805 2.794005 2.413593 9 H 5.989453 6.919485 6.724542 3.883435 3.399133 10 C 4.965315 5.916432 5.735805 2.413593 2.794005 11 H 5.989453 6.919485 6.724542 3.399133 3.883435 12 C 3.966789 4.895620 4.750449 1.393134 2.437355 13 H 4.475186 5.316877 5.183059 2.158929 3.427896 14 C 1.779698 2.640515 2.638796 1.490655 2.459774 15 H 2.428461 3.384091 2.714157 2.161840 3.249011 16 H 2.428571 2.703148 3.449510 2.161053 3.199471 17 C 1.779698 2.640515 2.638796 2.459774 1.490655 18 H 2.428571 2.703148 3.449510 3.199471 2.161053 19 H 2.428461 3.384091 2.714157 3.249012 2.161840 6 7 8 9 10 6 C 0.000000 7 H 1.088421 0.000000 8 C 1.402426 2.164841 0.000000 9 H 2.158709 2.486780 1.089440 0.000000 10 C 2.429036 3.414417 1.395750 2.157601 0.000000 11 H 3.415106 4.312340 2.157601 2.484947 1.089440 12 C 2.818140 3.906551 2.429036 3.415106 1.402426 13 H 3.906551 4.994954 3.414417 4.312340 2.164841 14 C 3.757076 4.618542 4.281108 5.370262 3.816158 15 H 4.458407 5.354289 4.827056 5.897973 4.185174 16 H 4.423560 5.302683 4.829638 5.901771 4.225094 17 C 2.552275 2.803175 3.816158 4.704992 4.281108 18 H 2.918123 2.920407 4.225094 5.008513 4.829638 19 H 2.863111 2.822490 4.185174 4.948438 4.827056 11 12 13 14 15 11 H 0.000000 12 C 2.158709 0.000000 13 H 2.486780 1.088421 0.000000 14 C 4.704992 2.552275 2.803175 0.000000 15 H 4.948438 2.863111 2.822491 1.109800 0.000000 16 H 5.008513 2.918123 2.920406 1.109963 1.750311 17 C 5.370262 3.757076 4.618542 2.697351 3.522928 18 H 5.901770 4.423560 5.302683 3.436675 4.395243 19 H 5.897973 4.458407 5.354289 3.522929 4.144574 16 17 18 19 16 H 0.000000 17 C 3.436675 0.000000 18 H 3.921892 1.109963 0.000000 19 H 4.395243 1.109800 1.750311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265716 0.6766280 0.6007641 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9967699604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507689632 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 16 0.000056244 -0.000000005 0.000029229 2 8 -0.000286881 0.000000071 -0.000133153 3 8 0.000279394 0.000000197 -0.000177045 4 6 -0.000022747 -0.000012057 0.000093008 5 6 -0.000022752 0.000011875 0.000093037 6 6 -0.000007378 -0.000018707 -0.000025446 7 1 -0.000000544 -0.000001684 -0.000002224 8 6 0.000014945 0.000008559 -0.000151068 9 1 0.000011789 -0.000003212 -0.000020762 10 6 0.000014947 -0.000008278 -0.000151070 11 1 0.000011790 0.000003255 -0.000020749 12 6 -0.000007382 0.000018753 -0.000025403 13 1 -0.000000543 0.000001688 -0.000002220 14 6 -0.000010300 -0.000011322 0.000195617 15 1 -0.000003786 0.000028664 0.000005126 16 1 -0.000006358 0.000004158 0.000046207 17 6 -0.000010302 0.000010957 0.000195636 18 1 -0.000006355 -0.000004237 0.000046199 19 1 -0.000003779 -0.000028675 0.000005081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286881 RMS 0.000079989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057273072 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.52035 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.747435 0.000136 0.162950 2 8 0 2.667521 0.001316 -0.953381 3 8 0 2.280655 -0.001015 1.507393 4 6 0 -0.743065 -0.709670 -0.106127 5 6 0 -0.743298 0.709620 -0.104819 6 6 0 -1.946266 1.408884 -0.174109 7 1 0 -1.951833 2.497292 -0.173135 8 6 0 -3.152966 0.697588 -0.242530 9 1 0 -4.095173 1.242079 -0.294029 10 6 0 -3.152737 -0.698174 -0.243815 11 1 0 -4.094766 -1.242878 -0.296317 12 6 0 -1.945804 -1.409199 -0.176705 13 1 0 -1.951014 -2.497609 -0.177734 14 6 0 0.600661 -1.348793 -0.017250 15 1 0 0.657570 -2.065380 0.828333 16 1 0 0.817403 -1.968835 -0.912027 17 6 0 0.600219 1.349020 -0.014765 18 1 0 0.816757 1.970780 -0.908397 19 1 0 0.656893 2.064066 0.832137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446635 0.000000 3 O 1.446323 2.490999 0.000000 4 C 2.603616 3.585448 3.499788 0.000000 5 C 2.603617 3.585448 3.499789 1.419291 0.000000 6 C 3.967569 4.886260 4.762575 2.437332 1.393163 7 H 4.475860 5.308211 5.194195 3.427858 2.158934 8 C 4.966365 5.904927 5.751044 2.794029 2.413629 9 H 5.990603 6.907117 6.741037 3.883460 3.399173 10 C 4.966365 5.904927 5.751044 2.413629 2.794029 11 H 5.990603 6.907117 6.741037 3.399173 3.883460 12 C 3.967569 4.886260 4.762575 1.393163 2.437332 13 H 4.475860 5.308212 5.194194 2.158934 3.427858 14 C 1.779655 2.640273 2.638829 1.490631 2.459870 15 H 2.428353 3.389046 2.712403 2.161699 3.245586 16 H 2.428453 2.702987 3.444853 2.161026 3.203357 17 C 1.779656 2.640273 2.638829 2.459870 1.490631 18 H 2.428453 2.702987 3.444853 3.203357 2.161026 19 H 2.428353 3.389046 2.712403 3.245586 2.161699 6 7 8 9 10 6 C 0.000000 7 H 1.088422 0.000000 8 C 1.402408 2.164826 0.000000 9 H 2.158705 2.486782 1.089439 0.000000 10 C 2.429017 3.414406 1.395762 2.157612 0.000000 11 H 3.415089 4.312332 2.157612 2.484959 1.089439 12 C 2.818085 3.906498 2.429017 3.415089 1.402408 13 H 3.906498 4.994903 3.414406 4.312332 2.164826 14 C 3.757157 4.618647 4.281138 5.370297 3.816102 15 H 4.455936 5.350691 4.827102 5.898097 4.187743 16 H 4.426215 5.306687 4.829272 5.901296 4.221741 17 C 2.552168 2.802959 3.816102 4.704905 4.281138 18 H 2.913624 2.912545 4.221741 5.003550 4.829272 19 H 2.866745 2.829082 4.187743 4.952377 4.827102 11 12 13 14 15 11 H 0.000000 12 C 2.158705 0.000000 13 H 2.486782 1.088422 0.000000 14 C 4.704905 2.552168 2.802959 0.000000 15 H 4.952377 2.866745 2.829081 1.109840 0.000000 16 H 5.003550 2.913624 2.912545 1.109980 1.750348 17 C 5.370297 3.757157 4.618647 2.697814 3.517418 18 H 5.901297 4.426215 5.306687 3.443895 4.396835 19 H 5.898096 4.455935 5.350691 3.517418 4.129447 16 17 18 19 16 H 0.000000 17 C 3.443895 0.000000 18 H 3.939617 1.109980 0.000000 19 H 4.396835 1.109840 1.750348 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268072 0.6764018 0.6005446 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836139163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545581119 A.U. after 12 cycles NFock= 11 Conv=0.94D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-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 16 0.000051852 -0.000000027 0.000025345 2 8 -0.000253955 0.000000057 -0.000100780 3 8 0.000230181 0.000000200 -0.000164652 4 6 -0.000020627 -0.000012172 0.000078748 5 6 -0.000020631 0.000012024 0.000078765 6 6 -0.000005340 -0.000018563 -0.000021592 7 1 -0.000000383 -0.000001673 -0.000001885 8 6 0.000016798 0.000008491 -0.000127891 9 1 0.000011913 -0.000003208 -0.000017450 10 6 0.000016801 -0.000008249 -0.000127916 11 1 0.000011910 0.000003244 -0.000017450 12 6 -0.000005349 0.000018601 -0.000021570 13 1 -0.000000385 0.000001676 -0.000001883 14 6 -0.000007083 -0.000010172 0.000166457 15 1 -0.000003251 0.000027254 0.000000978 16 1 -0.000006062 0.000006299 0.000042694 17 6 -0.000007088 0.000009864 0.000166478 18 1 -0.000006061 -0.000006388 0.000042683 19 1 -0.000003240 -0.000027256 0.000000920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253955 RMS 0.000068657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 44 Maximum DWI gradient std dev = 0.067047633 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 20.76471 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001425 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 16 0 1.775465 -0.000079 0.359281 2 8 0 3.084266 0.000334 -0.202069 3 8 0 1.377097 -0.002082 1.724195 4 6 0 -0.697242 -0.731963 -0.667960 5 6 0 -0.697764 0.733460 -0.666850 6 6 0 -1.847050 1.414136 -0.076786 7 1 0 -1.829577 2.504022 -0.076586 8 6 0 -2.896264 0.724282 0.427109 9 1 0 -3.764118 1.229884 0.849423 10 6 0 -2.895532 -0.726059 0.426407 11 1 0 -3.762781 -1.232948 0.848422 12 6 0 -1.845715 -1.414371 -0.078358 13 1 0 -1.827185 -2.504241 -0.079284 14 6 0 0.429742 -1.420446 -1.025093 15 1 0 0.544773 -2.474615 -0.800941 16 1 0 1.142247 -1.086934 -1.774014 17 6 0 0.428841 1.423189 -1.022221 18 1 0 1.142094 1.091604 -1.771280 19 1 0 0.543051 2.476960 -0.795790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.424105 0.000000 3 O 1.421861 2.573893 0.000000 4 C 2.775817 3.879835 3.249310 0.000000 5 C 2.776307 3.880367 3.250102 1.465424 0.000000 6 C 3.913153 5.131511 3.955291 2.505451 1.460258 7 H 4.410990 5.516345 4.450408 3.479010 2.182729 8 C 4.728038 6.056955 4.524561 2.855787 2.455653 9 H 5.695615 7.036889 5.358644 3.944239 3.456595 10 C 4.727554 6.056453 4.523689 2.455637 2.855800 11 H 5.694856 7.036091 5.357271 3.456577 3.944254 12 C 3.912121 5.130439 3.953514 1.460240 2.505453 13 H 4.409337 5.514556 4.447557 2.182723 3.479013 14 C 2.396853 3.121295 3.235401 1.368081 2.457421 15 H 2.997340 3.596255 3.630770 2.144089 3.442909 16 H 2.476523 2.724812 3.670085 2.175564 2.815188 17 C 2.397423 3.122251 3.236261 2.457284 1.367937 18 H 2.476332 2.724945 3.670112 2.815293 2.175572 19 H 2.998126 3.597771 3.632025 3.442653 2.143838 6 7 8 9 10 6 C 0.000000 7 H 1.090027 0.000000 8 C 1.353018 2.135183 0.000000 9 H 2.137046 2.494668 1.089566 0.000000 10 C 2.435765 3.438413 1.450341 2.181536 0.000000 11 H 3.396040 4.307884 2.181537 2.462833 1.089566 12 C 2.828508 3.918427 2.435772 3.396047 1.353025 13 H 3.918428 5.008265 3.438419 4.307888 2.135186 14 C 3.757382 4.626623 4.215574 5.303445 3.694113 15 H 4.622510 5.563188 4.856107 5.917226 4.049633 16 H 4.251097 4.960641 4.943178 6.026814 4.612563 17 C 2.464469 2.676355 3.693961 4.595794 4.215358 18 H 3.451133 3.701047 4.612611 5.564003 4.943294 19 H 2.712774 2.479385 4.049228 4.776362 4.855610 11 12 13 14 15 11 H 0.000000 12 C 2.137049 0.000000 13 H 2.494666 1.090028 0.000000 14 C 4.595918 2.464558 2.676357 0.000000 15 H 4.776731 2.713056 2.479486 1.083858 0.000000 16 H 5.563972 3.451142 3.701134 1.086175 1.797082 17 C 5.303212 3.757157 4.626391 2.843637 3.905801 18 H 6.026955 4.251224 4.960804 2.715629 3.743831 19 H 5.916675 4.622053 5.562712 3.905790 4.951578 16 17 18 19 16 H 0.000000 17 C 2.715669 0.000000 18 H 2.178540 1.086172 0.000000 19 H 3.743968 1.083858 1.797122 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898856 0.6992528 0.6531934 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4184955036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= 0.014234 0.000046 -0.026973 Rot= 0.999997 0.000032 -0.002401 0.000000 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376833923343E-02 A.U. after 20 cycles NFock= 19 Conv=0.97D-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=1.45D-02 Max=1.92D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.72D-08 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=2.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003895507 -0.000011766 0.004232822 2 8 0.000431374 0.000005933 -0.000403835 3 8 -0.000248651 0.000002475 0.000982339 4 6 -0.000120243 -0.000179784 -0.000164516 5 6 -0.000214753 0.000083002 -0.000107212 6 6 -0.000000924 0.000134985 0.000092498 7 1 -0.000015572 0.000010860 0.000025229 8 6 -0.000056015 -0.000014840 0.000108952 9 1 0.000001094 -0.000008667 0.000015212 10 6 -0.000051228 0.000012723 0.000110596 11 1 -0.000000036 0.000008517 0.000013344 12 6 -0.000005833 -0.000133848 0.000079590 13 1 -0.000014585 -0.000010844 0.000026758 14 6 -0.001510145 -0.001514961 -0.002353944 15 1 -0.000267859 -0.000142202 -0.000370249 16 1 -0.000083090 -0.000103295 0.000240267 17 6 -0.001394637 0.001600247 -0.002382866 18 1 -0.000088757 0.000103941 0.000242061 19 1 -0.000255646 0.000157525 -0.000387047 ------------------------------------------------------------------- Cartesian Forces: Max 0.004232822 RMS 0.000987752 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004118 at pt 20 Maximum DWI gradient std dev = 0.062383142 at pt 23 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.24430 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.783947 -0.000098 0.368533 2 8 0 3.086278 0.000364 -0.203786 3 8 0 1.376112 -0.002068 1.728662 4 6 0 -0.695913 -0.734148 -0.669544 5 6 0 -0.696415 0.735601 -0.668354 6 6 0 -1.848034 1.414670 -0.075721 7 1 0 -1.830423 2.504653 -0.075133 8 6 0 -2.896083 0.725064 0.427553 9 1 0 -3.764340 1.229535 0.850422 10 6 0 -2.895354 -0.726853 0.426837 11 1 0 -3.763020 -1.232609 0.849387 12 6 0 -1.846740 -1.414932 -0.077358 13 1 0 -1.828076 -2.504898 -0.077871 14 6 0 0.418225 -1.428741 -1.038109 15 1 0 0.528180 -2.485392 -0.823977 16 1 0 1.147707 -1.086313 -1.765701 17 6 0 0.417406 1.431555 -1.035267 18 1 0 1.147525 1.090886 -1.763023 19 1 0 0.526592 2.487890 -0.819182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.422538 0.000000 3 O 1.419959 2.580510 0.000000 4 C 2.786780 3.880903 3.252787 0.000000 5 C 2.787218 3.881387 3.253492 1.469749 0.000000 6 C 3.923037 5.134598 3.957027 2.509468 1.462387 7 H 4.419761 5.519236 4.451875 3.482853 2.183445 8 C 4.736246 6.059078 4.524738 2.858963 2.457573 9 H 5.703307 7.039403 5.358395 3.947353 3.458731 10 C 4.735761 6.058585 4.523880 2.457569 2.858942 11 H 5.702557 7.038628 5.357055 3.458723 3.947335 12 C 3.922048 5.133587 3.955334 1.462379 2.509445 13 H 4.418146 5.517524 4.449106 2.183444 3.482838 14 C 2.425873 3.139577 3.256988 1.363673 2.462421 15 H 3.029145 3.620426 3.660855 2.142221 3.449442 16 H 2.477826 2.716340 3.665833 2.173595 2.815018 17 C 2.426462 3.140469 3.257866 2.462417 1.363662 18 H 2.477662 2.716472 3.665879 2.815086 2.173624 19 H 3.030130 3.621946 3.662387 3.449411 2.142197 6 7 8 9 10 6 C 0.000000 7 H 1.090125 0.000000 8 C 1.351758 2.134306 0.000000 9 H 2.136409 2.494516 1.089578 0.000000 10 C 2.436302 3.439285 1.451917 2.182204 0.000000 11 H 3.395745 4.307759 2.182202 2.462144 1.089579 12 C 2.829603 3.919619 2.436317 3.395758 1.351761 13 H 3.919620 5.009552 3.439294 4.307764 2.134304 14 C 3.761264 4.631989 4.215647 5.303474 3.690328 15 H 4.627826 5.569948 4.857874 5.918617 4.046923 16 H 4.252695 4.962088 4.944056 6.027890 4.613326 17 C 2.460331 2.669481 3.690282 4.591692 4.215549 18 H 3.453288 3.703496 4.613374 5.565585 4.944141 19 H 2.709867 2.471721 4.046801 4.773167 4.857658 11 12 13 14 15 11 H 0.000000 12 C 2.136406 0.000000 13 H 2.494501 1.090126 0.000000 14 C 4.591724 2.460346 2.669465 0.000000 15 H 4.773261 2.709902 2.471639 1.083723 0.000000 16 H 5.565549 3.453289 3.703572 1.085721 1.796686 17 C 5.303362 3.761174 4.631896 2.860297 3.924205 18 H 6.027999 4.252789 4.962217 2.721378 3.749021 19 H 5.918361 4.627636 5.569733 3.924241 4.973284 16 17 18 19 16 H 0.000000 17 C 2.721494 0.000000 18 H 2.177200 1.085707 0.000000 19 H 3.749214 1.083724 1.796668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744787 0.6972291 0.6517119 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1103047509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000256 0.000000 -0.000266 Rot= 1.000000 0.000002 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318095912615E-02 A.U. after 16 cycles NFock= 15 Conv=0.50D-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=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.12D-08 Max=6.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.006245732 -0.000006714 0.006826741 2 8 0.000710810 0.000004222 -0.000611240 3 8 -0.000339848 0.000000259 0.001651442 4 6 0.000052691 -0.000356098 -0.000334275 5 6 0.000058100 0.000361286 -0.000333748 6 6 -0.000137913 0.000159456 0.000199417 7 1 -0.000020558 0.000013811 0.000036410 8 6 -0.000023548 0.000082480 0.000164003 9 1 -0.000002390 -0.000010793 0.000024551 10 6 -0.000025811 -0.000084293 0.000161353 11 1 -0.000002614 0.000010689 0.000024390 12 6 -0.000142320 -0.000160945 0.000192325 13 1 -0.000021016 -0.000013954 0.000035303 14 6 -0.002754474 -0.002285448 -0.003677775 15 1 -0.000408333 -0.000217201 -0.000587664 16 1 -0.000012392 -0.000083387 0.000246184 17 6 -0.002755382 0.002287552 -0.003675165 18 1 -0.000012180 0.000082616 0.000246182 19 1 -0.000408553 0.000216462 -0.000588434 ------------------------------------------------------------------- Cartesian Forces: Max 0.006826741 RMS 0.001589358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003105 at pt 14 Maximum DWI gradient std dev = 0.030163399 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.48857 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.792522 -0.000106 0.377942 2 8 0 3.088295 0.000373 -0.205428 3 8 0 1.375264 -0.002069 1.733348 4 6 0 -0.694942 -0.735963 -0.671039 5 6 0 -0.695441 0.737423 -0.669844 6 6 0 -1.848946 1.415116 -0.074823 7 1 0 -1.831213 2.505175 -0.073654 8 6 0 -2.895978 0.725688 0.428089 9 1 0 -3.764474 1.229218 0.851601 10 6 0 -2.895256 -0.727482 0.427363 11 1 0 -3.763164 -1.232295 0.850554 12 6 0 -1.847662 -1.415380 -0.076480 13 1 0 -1.828881 -2.505424 -0.076431 14 6 0 0.407067 -1.436650 -1.051324 15 1 0 0.510744 -2.496021 -0.848530 16 1 0 1.151762 -1.086621 -1.759028 17 6 0 0.406254 1.439475 -1.048472 18 1 0 1.151582 1.091174 -1.756344 19 1 0 0.509157 2.498550 -0.843751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.421037 0.000000 3 O 1.418180 2.587148 0.000000 4 C 2.798094 3.882250 3.256598 0.000000 5 C 2.798529 3.882728 3.257299 1.473387 0.000000 6 C 3.932956 5.137596 3.958967 2.512834 1.464203 7 H 4.428525 5.522043 4.453428 3.486109 2.184117 8 C 4.744611 6.061266 4.525134 2.861654 2.459260 9 H 5.711024 7.041861 5.358213 3.949986 3.460582 10 C 4.744132 6.060782 4.524285 2.459256 2.861643 11 H 5.710281 7.041098 5.356885 3.460574 3.949978 12 C 3.931977 5.136600 3.957294 1.464197 2.512819 13 H 4.426922 5.520352 4.450689 2.184117 3.486099 14 C 2.454780 3.157461 3.278692 1.360148 2.467315 15 H 3.062153 3.645454 3.692328 2.140791 3.455715 16 H 2.481478 2.710238 3.663727 2.171865 2.815247 17 C 2.455360 3.158335 3.279566 2.467310 1.360135 18 H 2.481305 2.710358 3.663763 2.815310 2.171892 19 H 3.063143 3.646957 3.693870 3.455685 2.140763 6 7 8 9 10 6 C 0.000000 7 H 1.090204 0.000000 8 C 1.350743 2.133552 0.000000 9 H 2.135900 2.494326 1.089582 0.000000 10 C 2.436736 3.439953 1.453171 2.182703 0.000000 11 H 3.395488 4.307584 2.182702 2.461513 1.089583 12 C 2.830497 3.920591 2.436746 3.395497 1.350746 13 H 3.920591 5.010600 3.439960 4.307588 2.133551 14 C 3.765064 4.637210 4.215978 5.303746 3.687108 15 H 4.632898 5.576482 4.859518 5.919910 4.044313 16 H 4.254348 4.963832 4.944911 6.028920 4.613853 17 C 2.456524 2.663127 3.687067 4.587969 4.215894 18 H 3.454796 3.705120 4.613900 5.566690 4.944996 19 H 2.706608 2.463823 4.044201 4.769627 4.859325 11 12 13 14 15 11 H 0.000000 12 C 2.135898 0.000000 13 H 2.494315 1.090205 0.000000 14 C 4.587998 2.456537 2.663111 0.000000 15 H 4.769715 2.706644 2.463751 1.083578 0.000000 16 H 5.566654 3.454793 3.705181 1.085328 1.796195 17 C 5.303650 3.764984 4.637124 2.876126 3.941956 18 H 6.029026 4.254436 4.963949 2.727866 3.755365 19 H 5.919679 4.632726 5.576285 3.941993 4.994573 16 17 18 19 16 H 0.000000 17 C 2.727973 0.000000 18 H 2.177798 1.085315 0.000000 19 H 3.755546 1.083577 1.796174 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592531 0.6951218 0.6502405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7983635149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238005167546E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-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=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.31D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007667558 -0.000006743 0.008438233 2 8 0.000875127 0.000003311 -0.000700586 3 8 -0.000338485 -0.000001180 0.002127579 4 6 0.000082472 -0.000411135 -0.000427988 5 6 0.000083249 0.000412590 -0.000426335 6 6 -0.000206248 0.000146852 0.000224779 7 1 -0.000022725 0.000012901 0.000043632 8 6 -0.000027060 0.000103214 0.000216633 9 1 -0.000000741 -0.000010562 0.000036397 10 6 -0.000028939 -0.000104498 0.000213572 11 1 -0.000001013 0.000010463 0.000035968 12 6 -0.000209144 -0.000147755 0.000219101 13 1 -0.000023092 -0.000013012 0.000042687 14 6 -0.003404159 -0.002601081 -0.004501947 15 1 -0.000515001 -0.000252736 -0.000739333 16 1 -0.000007500 -0.000090331 0.000217940 17 6 -0.003401746 0.002606308 -0.004498659 18 1 -0.000007669 0.000089761 0.000218226 19 1 -0.000514882 0.000253633 -0.000739899 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438233 RMS 0.001946887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002225 at pt 67 Maximum DWI gradient std dev = 0.016385440 at pt 24 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 0.73287 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.801163 -0.000113 0.387498 2 8 0 3.090312 0.000380 -0.206951 3 8 0 1.374609 -0.002073 1.738282 4 6 0 -0.694307 -0.737463 -0.672492 5 6 0 -0.694804 0.738929 -0.671292 6 6 0 -1.849805 1.415450 -0.074066 7 1 0 -1.831945 2.505571 -0.072163 8 6 0 -2.895954 0.726175 0.428721 9 1 0 -3.764504 1.228947 0.853013 10 6 0 -2.895236 -0.727972 0.427985 11 1 0 -3.763204 -1.232028 0.851950 12 6 0 -1.848528 -1.415718 -0.075737 13 1 0 -1.829624 -2.505823 -0.074970 14 6 0 0.396221 -1.444046 -1.064745 15 1 0 0.492535 -2.506275 -0.874373 16 1 0 1.154412 -1.087647 -1.754088 17 6 0 0.395414 1.446886 -1.061883 18 1 0 1.154231 1.092187 -1.751397 19 1 0 0.490950 2.508842 -0.869607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.419605 0.000000 3 O 1.416535 2.593757 0.000000 4 C 2.809738 3.883874 3.260835 0.000000 5 C 2.810172 3.884349 3.261534 1.476393 0.000000 6 C 3.942895 5.140509 3.961164 2.515616 1.465738 7 H 4.437253 5.524741 4.455107 3.488823 2.184736 8 C 4.753115 6.063517 4.525816 2.863941 2.460742 9 H 5.718736 7.044247 5.358134 3.952220 3.462179 10 C 4.752639 6.063038 4.524974 2.460738 2.863933 11 H 5.717998 7.043492 5.356818 3.462173 3.952216 12 C 3.941924 5.139523 3.959504 1.465733 2.515605 13 H 4.435659 5.523065 4.452388 2.184736 3.488815 14 C 2.483508 3.174950 3.300529 1.357340 2.471946 15 H 3.096073 3.671132 3.724923 2.139636 3.461555 16 H 2.487450 2.706500 3.663825 2.170309 2.815746 17 C 2.484078 3.175810 3.301399 2.471942 1.357328 18 H 2.487270 2.706615 3.663855 2.815803 2.170333 19 H 3.097068 3.672626 3.726478 3.461530 2.139611 6 7 8 9 10 6 C 0.000000 7 H 1.090269 0.000000 8 C 1.349934 2.132896 0.000000 9 H 2.135494 2.494094 1.089579 0.000000 10 C 2.437056 3.440427 1.454148 2.183073 0.000000 11 H 3.395252 4.307364 2.183072 2.460975 1.089580 12 C 2.831168 3.921325 2.437065 3.395260 1.349936 13 H 3.921325 5.011395 3.440433 4.307368 2.132896 14 C 3.768659 4.642134 4.216481 5.304179 3.684385 15 H 4.637561 5.582593 4.860931 5.920991 4.041719 16 H 4.255971 4.965724 4.945713 6.029869 4.614159 17 C 2.453116 2.657346 3.684349 4.584675 4.216408 18 H 3.455745 3.706039 4.614204 5.567371 4.945793 19 H 2.703244 2.455966 4.041618 4.765968 4.860759 11 12 13 14 15 11 H 0.000000 12 C 2.135492 0.000000 13 H 2.494086 1.090270 0.000000 14 C 4.584701 2.453128 2.657331 0.000000 15 H 4.766048 2.703278 2.455905 1.083443 0.000000 16 H 5.567336 3.455741 3.706094 1.084928 1.795685 17 C 5.304096 3.768589 4.642058 2.890933 3.958797 18 H 6.029971 4.256053 4.965830 2.734693 3.762437 19 H 5.920785 4.637409 5.582417 3.958835 5.015120 16 17 18 19 16 H 0.000000 17 C 2.734791 0.000000 18 H 2.179835 1.084917 0.000000 19 H 3.762608 1.083443 1.795664 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442397 0.6929273 0.6487855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4836367355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000343 0.000000 -0.000387 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146169545491E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-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=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-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 16 0.008398632 -0.000006566 0.009318615 2 8 0.000955459 0.000002536 -0.000694645 3 8 -0.000258907 -0.000002212 0.002440792 4 6 0.000049969 -0.000396198 -0.000486065 5 6 0.000050201 0.000397732 -0.000484953 6 6 -0.000239720 0.000113583 0.000214605 7 1 -0.000022438 0.000010010 0.000046718 8 6 -0.000039523 0.000095919 0.000264305 9 1 0.000001789 -0.000009318 0.000046644 10 6 -0.000041142 -0.000097011 0.000261108 11 1 0.000001512 0.000009211 0.000046129 12 6 -0.000241808 -0.000114293 0.000209983 13 1 -0.000022726 -0.000010106 0.000045914 14 6 -0.003698260 -0.002619991 -0.004950895 15 1 -0.000577471 -0.000254792 -0.000832144 16 1 -0.000020909 -0.000097101 0.000166384 17 6 -0.003696256 0.002626092 -0.004946710 18 1 -0.000021025 0.000096706 0.000166731 19 1 -0.000577377 0.000255800 -0.000832516 ------------------------------------------------------------------- Cartesian Forces: Max 0.009318615 RMS 0.002128860 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011096388 at pt 24 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.97718 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.809842 -0.000120 0.397185 2 8 0 3.092326 0.000384 -0.208313 3 8 0 1.374210 -0.002078 1.743469 4 6 0 -0.693975 -0.738697 -0.673963 5 6 0 -0.694472 0.740167 -0.672761 6 6 0 -1.850631 1.415677 -0.073427 7 1 0 -1.832621 2.505846 -0.070686 8 6 0 -2.895994 0.726555 0.429454 9 1 0 -3.764436 1.228724 0.854656 10 6 0 -2.895280 -0.728355 0.428710 11 1 0 -3.763144 -1.231808 0.853576 12 6 0 -1.849360 -1.415947 -0.075110 13 1 0 -1.830308 -2.506101 -0.073518 14 6 0 0.385624 -1.450855 -1.078376 15 1 0 0.473821 -2.515943 -0.901225 16 1 0 1.155799 -1.089106 -1.750823 17 6 0 0.384823 1.453712 -1.075503 18 1 0 1.155617 1.093639 -1.748123 19 1 0 0.472237 2.518549 -0.896466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.418236 0.000000 3 O 1.415012 2.600266 0.000000 4 C 2.821694 3.885763 3.265575 0.000000 5 C 2.822127 3.886237 3.266273 1.478865 0.000000 6 C 3.952850 5.143353 3.963678 2.517901 1.467044 7 H 4.445932 5.527331 4.456973 3.491063 2.185291 8 C 4.761721 6.065810 4.526829 2.865899 2.462064 9 H 5.726423 7.046554 5.358223 3.954131 3.463578 10 C 4.761250 6.065335 4.525994 2.462060 2.865894 11 H 5.725690 7.045806 5.356917 3.463572 3.954129 12 C 3.951884 5.142373 3.962027 1.467040 2.517892 13 H 4.444345 5.525665 4.454269 2.185293 3.491056 14 C 2.512033 3.192075 3.322509 1.355084 2.476229 15 H 3.130526 3.697107 3.758275 2.138691 3.466895 16 H 2.495516 2.704896 3.665980 2.168889 2.816374 17 C 2.512591 3.192923 3.323374 2.476226 1.355074 18 H 2.495328 2.705007 3.666005 2.816428 2.168911 19 H 3.131520 3.698591 3.759837 3.466874 2.138667 6 7 8 9 10 6 C 0.000000 7 H 1.090321 0.000000 8 C 1.349282 2.132318 0.000000 9 H 2.135168 2.493835 1.089570 0.000000 10 C 2.437274 3.440741 1.454910 2.183350 0.000000 11 H 3.395029 4.307115 2.183350 2.460532 1.089571 12 C 2.831625 3.921831 2.437282 3.395036 1.349284 13 H 3.921831 5.011948 3.440746 4.307119 2.132318 14 C 3.771971 4.646669 4.217070 5.304692 3.682071 15 H 4.641763 5.588187 4.862114 5.921864 4.039188 16 H 4.257490 4.967615 4.946439 6.030719 4.614299 17 C 2.450073 2.652112 3.682039 4.581756 4.217007 18 H 3.456276 3.706439 4.614341 5.567731 4.946517 19 H 2.699896 2.448355 4.039095 4.762298 4.861960 11 12 13 14 15 11 H 0.000000 12 C 2.135167 0.000000 13 H 2.493829 1.090322 0.000000 14 C 4.581779 2.450085 2.652101 0.000000 15 H 4.762374 2.699931 2.448307 1.083316 0.000000 16 H 5.567698 3.456273 3.706490 1.084535 1.795209 17 C 5.304620 3.771909 4.646601 2.904568 3.974475 18 H 6.030817 4.257567 4.967714 2.741514 3.769770 19 H 5.921679 4.641627 5.588029 3.974514 5.034495 16 17 18 19 16 H 0.000000 17 C 2.741603 0.000000 18 H 2.182747 1.084525 0.000000 19 H 3.769929 1.083316 1.795187 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294740 0.6906484 0.6473533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1679069044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492453402046E-03 A.U. after 13 cycles NFock= 12 Conv=0.96D-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=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.96D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008638597 -0.000006299 0.009675614 2 8 0.000978876 0.000001852 -0.000620278 3 8 -0.000122444 -0.000002951 0.002631312 4 6 -0.000015783 -0.000349160 -0.000532018 5 6 -0.000015883 0.000350759 -0.000531226 6 6 -0.000253799 0.000074393 0.000188444 7 1 -0.000020969 0.000006520 0.000046718 8 6 -0.000052915 0.000078282 0.000306388 9 1 0.000004559 -0.000007633 0.000055113 10 6 -0.000054314 -0.000079315 0.000303248 11 1 0.000004298 0.000007514 0.000054564 12 6 -0.000255287 -0.000074946 0.000184651 13 1 -0.000021187 -0.000006607 0.000046036 14 6 -0.003763287 -0.002449536 -0.005138035 15 1 -0.000602153 -0.000234184 -0.000875623 16 1 -0.000042350 -0.000097901 0.000107206 17 6 -0.003761461 0.002456268 -0.005133792 18 1 -0.000042451 0.000097678 0.000107570 19 1 -0.000602046 0.000235265 -0.000875895 ------------------------------------------------------------------- Cartesian Forces: Max 0.009675614 RMS 0.002189591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008588222 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.22150 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.818539 -0.000126 0.406991 2 8 0 3.094337 0.000387 -0.209469 3 8 0 1.374131 -0.002084 1.748918 4 6 0 -0.693942 -0.739707 -0.675519 5 6 0 -0.694440 0.741181 -0.674314 6 6 0 -1.851442 1.415808 -0.072890 7 1 0 -1.833248 2.506014 -0.069241 8 6 0 -2.896084 0.726850 0.430299 9 1 0 -3.764273 1.228547 0.856538 10 6 0 -2.895373 -0.728652 0.429547 11 1 0 -3.762989 -1.231636 0.855440 12 6 0 -1.850174 -1.416079 -0.074582 13 1 0 -1.830941 -2.506271 -0.072093 14 6 0 0.375233 -1.457015 -1.092224 15 1 0 0.454875 -2.524847 -0.928810 16 1 0 1.156026 -1.090732 -1.749179 17 6 0 0.374436 1.459891 -1.089340 18 1 0 1.155843 1.095261 -1.746469 19 1 0 0.453294 2.527493 -0.924055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.416928 0.000000 3 O 1.413601 2.606606 0.000000 4 C 2.833967 3.887930 3.270918 0.000000 5 C 2.834399 3.888405 3.271618 1.480889 0.000000 6 C 3.962817 5.146145 3.966576 2.519764 1.468157 7 H 4.454557 5.529821 4.459096 3.492892 2.185779 8 C 4.770399 6.068129 4.528227 2.867586 2.463252 9 H 5.734066 7.048778 5.358544 3.955774 3.464810 10 C 4.769930 6.067658 4.527396 2.463248 2.867582 11 H 5.733339 7.048037 5.357247 3.464805 3.955774 12 C 3.961855 5.145169 3.964931 1.468154 2.519757 13 H 4.452975 5.528162 4.456402 2.185781 3.492886 14 C 2.540335 3.208864 3.344653 1.353259 2.480104 15 H 3.165147 3.723039 3.792042 2.137910 3.471690 16 H 2.505476 2.705235 3.670068 2.167567 2.816996 17 C 2.540883 3.209702 3.345514 2.480103 1.353250 18 H 2.505281 2.705343 3.670088 2.817046 2.167588 19 H 3.166138 3.724514 3.793611 3.471673 2.137889 6 7 8 9 10 6 C 0.000000 7 H 1.090364 0.000000 8 C 1.348754 2.131803 0.000000 9 H 2.134906 2.493561 1.089556 0.000000 10 C 2.437405 3.440925 1.455503 2.183561 0.000000 11 H 3.394814 4.306850 2.183560 2.460184 1.089556 12 C 2.831887 3.922133 2.437412 3.394820 1.348756 13 H 3.922132 5.012286 3.440930 4.306854 2.131803 14 C 3.774949 4.650750 4.217684 5.305226 3.680104 15 H 4.645477 5.593203 4.863089 5.922553 4.036782 16 H 4.258821 4.969359 4.947052 6.031431 4.614302 17 C 2.447376 2.647422 3.680075 4.579178 4.217629 18 H 3.456499 3.706478 4.614343 5.567850 4.947127 19 H 2.696689 2.441197 4.036696 4.758743 4.862951 11 12 13 14 15 11 H 0.000000 12 C 2.134905 0.000000 13 H 2.493556 1.090365 0.000000 14 C 4.579199 2.447388 2.647415 0.000000 15 H 4.758815 2.696725 2.441160 1.083195 0.000000 16 H 5.567818 3.456497 3.706527 1.084155 1.794799 17 C 5.305164 3.774894 4.650690 2.916907 3.988781 18 H 6.031525 4.258894 4.969452 2.748000 3.776918 19 H 5.922388 4.645355 5.593062 3.988819 5.052342 16 17 18 19 16 H 0.000000 17 C 2.748080 0.000000 18 H 2.185995 1.084145 0.000000 19 H 3.777064 1.083195 1.794778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149725 0.6882850 0.6459476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8522913968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.482228751196E-03 A.U. after 13 cycles NFock= 12 Conv=0.76D-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=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.06D-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 16 0.008533291 -0.000005904 0.009661148 2 8 0.000965387 0.000001218 -0.000499632 3 8 0.000052413 -0.000003491 0.002730363 4 6 -0.000098353 -0.000292476 -0.000578346 5 6 -0.000098614 0.000294155 -0.000577821 6 6 -0.000258003 0.000038329 0.000156795 7 1 -0.000019039 0.000003270 0.000044642 8 6 -0.000062762 0.000059262 0.000343005 9 1 0.000007311 -0.000005894 0.000061984 10 6 -0.000063942 -0.000060291 0.000340031 11 1 0.000007068 0.000005760 0.000061435 12 6 -0.000259012 -0.000038733 0.000153638 13 1 -0.000019193 -0.000003338 0.000044058 14 6 -0.003682549 -0.002166350 -0.005141535 15 1 -0.000596472 -0.000199918 -0.000879565 16 1 -0.000065109 -0.000090839 0.000048476 17 6 -0.003680899 0.002173459 -0.005137713 18 1 -0.000065182 0.000090751 0.000048810 19 1 -0.000596341 0.000201030 -0.000879772 ------------------------------------------------------------------- Cartesian Forces: Max 0.009661148 RMS 0.002167655 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= -0.0001835447 Current lowest Hessian eigenvalue = 0.0000547739 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007309567 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.46582 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.827228 -0.000132 0.416905 2 8 0 3.096349 0.000389 -0.210374 3 8 0 1.374440 -0.002092 1.754645 4 6 0 -0.694220 -0.740529 -0.677227 5 6 0 -0.694719 0.742008 -0.676021 6 6 0 -1.852255 1.415858 -0.072442 7 1 0 -1.833835 2.506091 -0.067840 8 6 0 -2.896209 0.727080 0.431268 9 1 0 -3.764010 1.228413 0.858677 10 6 0 -2.895502 -0.728885 0.430507 11 1 0 -3.762733 -1.231506 0.857561 12 6 0 -1.850990 -1.416130 -0.074142 13 1 0 -1.831532 -2.506350 -0.070710 14 6 0 0.365016 -1.462474 -1.106296 15 1 0 0.435973 -2.532841 -0.956858 16 1 0 1.155173 -1.092274 -1.749111 17 6 0 0.364224 1.465369 -1.103403 18 1 0 1.154990 1.096804 -1.746394 19 1 0 0.434395 2.535527 -0.952105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.415679 0.000000 3 O 1.412292 2.612714 0.000000 4 C 2.846579 3.890414 3.276987 0.000000 5 C 2.847011 3.890889 3.277688 1.482537 0.000000 6 C 3.972793 5.148909 3.969936 2.521272 1.469106 7 H 4.463128 5.532230 4.461554 3.494369 2.186198 8 C 4.779111 6.070464 4.530062 2.869040 2.464320 9 H 5.741639 7.050917 5.359157 3.957189 3.465896 10 C 4.778644 6.069996 4.529235 2.464316 2.869038 11 H 5.740917 7.050182 5.357869 3.465892 3.957189 12 C 3.971833 5.147936 3.968294 1.469103 2.521266 13 H 4.461549 5.530575 4.458866 2.186200 3.494364 14 C 2.568394 3.225341 3.366992 1.351771 2.483529 15 H 3.199598 3.748612 3.825919 2.137268 3.475913 16 H 2.517153 2.707358 3.675987 2.166314 2.817483 17 C 2.568932 3.226170 3.367850 2.483528 1.351763 18 H 2.516949 2.707463 3.676003 2.817532 2.166333 19 H 3.200584 3.750078 3.827491 3.475899 2.137248 6 7 8 9 10 6 C 0.000000 7 H 1.090399 0.000000 8 C 1.348325 2.131345 0.000000 9 H 2.134695 2.493285 1.089537 0.000000 10 C 2.437467 3.441011 1.455965 2.183724 0.000000 11 H 3.394609 4.306582 2.183723 2.459920 1.089538 12 C 2.831989 3.922264 2.437472 3.394614 1.348326 13 H 3.922263 5.012443 3.441016 4.306587 2.131345 14 C 3.777557 4.654336 4.218274 5.305737 3.678436 15 H 4.648699 5.597609 4.863889 5.923095 4.034571 16 H 4.259879 4.970822 4.947504 6.031957 4.614191 17 C 2.445017 2.643285 3.678411 4.576922 4.218227 18 H 3.456506 3.706306 4.614230 5.567789 4.947577 19 H 2.693740 2.434678 4.034492 4.755427 4.863766 11 12 13 14 15 11 H 0.000000 12 C 2.134695 0.000000 13 H 2.493281 1.090399 0.000000 14 C 4.576942 2.445030 2.643282 0.000000 15 H 4.755494 2.693776 2.434654 1.083075 0.000000 16 H 5.567758 3.456504 3.706353 1.083794 1.794478 17 C 5.305684 3.777510 4.654283 2.927845 4.001538 18 H 6.032048 4.259950 4.970910 2.753849 3.783474 19 H 5.922948 4.648591 5.597483 4.001575 5.068371 16 17 18 19 16 H 0.000000 17 C 2.753920 0.000000 18 H 2.189079 1.083785 0.000000 19 H 3.783606 1.083076 1.794457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007395 0.6858358 0.6445701 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5374483155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143182585475E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-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=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.16D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.008189698 -0.000005414 0.009386346 2 8 0.000929625 0.000000633 -0.000350614 3 8 0.000249888 -0.000003878 0.002762433 4 6 -0.000189196 -0.000237222 -0.000630236 5 6 -0.000189546 0.000239015 -0.000629915 6 6 -0.000257676 0.000010254 0.000124178 7 1 -0.000017039 0.000000690 0.000041291 8 6 -0.000067012 0.000042559 0.000374738 9 1 0.000010004 -0.000004342 0.000067654 10 6 -0.000067992 -0.000043607 0.000371982 11 1 0.000009789 0.000004194 0.000067129 12 6 -0.000258310 -0.000010521 0.000121516 13 1 -0.000017140 -0.000000743 0.000040788 14 6 -0.003509619 -0.001825184 -0.005016404 15 1 -0.000567884 -0.000159284 -0.000853376 16 1 -0.000085839 -0.000076684 -0.000005483 17 6 -0.003508128 0.001832440 -0.005013259 18 1 -0.000085895 0.000076710 -0.000005211 19 1 -0.000567729 0.000160386 -0.000853556 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386346 RMS 0.002090466 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006534195 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.71013 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.835881 -0.000138 0.426912 2 8 0 3.098368 0.000390 -0.210982 3 8 0 1.375208 -0.002101 1.760671 4 6 0 -0.694835 -0.741193 -0.679162 5 6 0 -0.695335 0.742678 -0.677955 6 6 0 -1.853086 1.415847 -0.072078 7 1 0 -1.834392 2.506099 -0.066492 8 6 0 -2.896355 0.727259 0.432376 9 1 0 -3.763638 1.228315 0.861106 10 6 0 -2.895650 -0.729067 0.431608 11 1 0 -3.762368 -1.231413 0.859972 12 6 0 -1.851822 -1.416120 -0.073784 13 1 0 -1.832092 -2.506360 -0.069378 14 6 0 0.354956 -1.467186 -1.120593 15 1 0 0.417380 -2.539818 -0.985108 16 1 0 1.153300 -1.093507 -1.750584 17 6 0 0.354168 1.470102 -1.117692 18 1 0 1.153116 1.098041 -1.747860 19 1 0 0.415805 2.542544 -0.980358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.414490 0.000000 3 O 1.411076 2.618531 0.000000 4 C 2.859561 3.893267 3.283918 0.000000 5 C 2.859993 3.893743 3.284621 1.483871 0.000000 6 C 3.982774 5.151671 3.973843 2.522483 1.469909 7 H 4.471642 5.534581 4.464429 3.495549 2.186549 8 C 4.787818 6.072805 4.532392 2.870289 2.465272 9 H 5.749107 7.052964 5.360119 3.958401 3.466848 10 C 4.787353 6.072338 4.531569 2.465268 2.870288 11 H 5.748389 7.052232 5.358838 3.466844 3.958402 12 C 3.981816 5.150700 3.972203 1.469908 2.522477 13 H 4.470065 5.532928 4.461745 2.186551 3.495544 14 C 2.596179 3.241525 3.389553 1.350552 2.486471 15 H 3.233562 3.773543 3.859630 2.136744 3.479548 16 H 2.530388 2.711139 3.683656 2.165104 2.817722 17 C 2.596706 3.242346 3.390409 2.486471 1.350544 18 H 2.530178 2.711242 3.683670 2.817768 2.165121 19 H 3.234541 3.775001 3.861206 3.479536 2.136726 6 7 8 9 10 6 C 0.000000 7 H 1.090427 0.000000 8 C 1.347975 2.130941 0.000000 9 H 2.134527 2.493022 1.089516 0.000000 10 C 2.437477 3.441028 1.456326 2.183853 0.000000 11 H 3.394416 4.306324 2.183852 2.459728 1.089517 12 C 2.831968 3.922265 2.437482 3.394421 1.347977 13 H 3.922264 5.012460 3.441032 4.306328 2.130942 14 C 3.779778 4.657400 4.218807 5.306192 3.677036 15 H 4.651443 5.601394 4.864554 5.923532 4.032626 16 H 4.260587 4.971884 4.947748 6.032252 4.613977 17 C 2.442995 2.639717 3.677014 4.574978 4.218767 18 H 3.456371 3.706054 4.614015 5.567598 4.947819 19 H 2.691150 2.428965 4.032554 4.752466 4.864445 11 12 13 14 15 11 H 0.000000 12 C 2.134527 0.000000 13 H 2.493019 1.090427 0.000000 14 C 4.574996 2.443008 2.639719 0.000000 15 H 4.752529 2.691186 2.428952 1.082955 0.000000 16 H 5.567568 3.456370 3.706100 1.083457 1.794254 17 C 5.306148 3.779737 4.657354 2.937290 4.012609 18 H 6.032340 4.260656 4.971969 2.758788 3.789078 19 H 5.923403 4.651347 5.601282 4.012644 5.082364 16 17 18 19 16 H 0.000000 17 C 2.758850 0.000000 18 H 2.191549 1.083448 0.000000 19 H 3.789197 1.082955 1.794235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8867715 0.6832991 0.6432214 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2237048040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233656295853E-02 A.U. after 13 cycles NFock= 12 Conv=0.64D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-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 16 0.007687056 -0.000004850 0.008933283 2 8 0.000882070 0.000000095 -0.000187468 3 8 0.000456768 -0.000004150 0.002746321 4 6 -0.000282755 -0.000188241 -0.000688260 5 6 -0.000283151 0.000190170 -0.000688089 6 6 -0.000255864 -0.000008062 0.000091850 7 1 -0.000015240 -0.000001067 0.000037165 8 6 -0.000064944 0.000029362 0.000402332 9 1 0.000012713 -0.000003111 0.000072512 10 6 -0.000065737 -0.000030436 0.000399824 11 1 0.000012530 0.000002952 0.000072023 12 6 -0.000256200 0.000007919 0.000089568 13 1 -0.000015296 0.000001025 0.000036727 14 6 -0.003280413 -0.001465416 -0.004802102 15 1 -0.000523378 -0.000117799 -0.000805523 16 1 -0.000102914 -0.000057375 -0.000052453 17 6 -0.003279080 0.001472630 -0.004799750 18 1 -0.000102958 0.000057496 -0.000052259 19 1 -0.000523207 0.000118858 -0.000805701 ------------------------------------------------------------------- Cartesian Forces: Max 0.008933283 RMS 0.001977795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 45 Maximum DWI gradient std dev = 0.006032972 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 1.95444 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.844467 -0.000143 0.436993 2 8 0 3.100406 0.000390 -0.211246 3 8 0 1.376511 -0.002111 1.767020 4 6 0 -0.695820 -0.741725 -0.681399 5 6 0 -0.696322 0.743216 -0.680191 6 6 0 -1.853952 1.415797 -0.071797 7 1 0 -1.834933 2.506059 -0.065211 8 6 0 -2.896503 0.727399 0.433644 9 1 0 -3.763137 1.228244 0.863870 10 6 0 -2.895801 -0.729210 0.432868 11 1 0 -3.761874 -1.231348 0.862719 12 6 0 -1.852688 -1.416070 -0.073511 13 1 0 -1.832634 -2.506321 -0.068112 14 6 0 0.345050 -1.471117 -1.135104 15 1 0 0.399344 -2.545705 -1.013310 16 1 0 1.150458 -1.094236 -1.753561 17 6 0 0.344265 1.474055 -1.132197 18 1 0 1.150274 1.098777 -1.750833 19 1 0 0.397774 2.548472 -1.008562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.413363 0.000000 3 O 1.409950 2.623996 0.000000 4 C 2.872943 3.896551 3.291859 0.000000 5 C 2.873376 3.897029 3.292565 1.484941 0.000000 6 C 3.992750 5.154463 3.978392 2.523447 1.470584 7 H 4.480094 5.536901 4.467813 3.496479 2.186836 8 C 4.796470 6.075141 4.535275 2.871350 2.466106 9 H 5.756421 7.054908 5.361477 3.959427 3.467670 10 C 4.796008 6.074676 4.534454 2.466102 2.871349 11 H 5.755707 7.054180 5.360203 3.467667 3.959430 12 C 3.991794 5.153491 3.976753 1.470583 2.523442 13 H 4.478519 5.535248 4.465130 2.186839 3.496474 14 C 2.623644 3.257427 3.412362 1.349546 2.488909 15 H 3.266748 3.797583 3.892937 2.136327 3.482592 16 H 2.545037 2.716475 3.693010 2.163918 2.817614 17 C 2.624161 3.258243 3.413217 2.488910 1.349539 18 H 2.544820 2.716578 3.693024 2.817659 2.163935 19 H 3.267719 3.799034 3.894516 3.482582 2.136311 6 7 8 9 10 6 C 0.000000 7 H 1.090448 0.000000 8 C 1.347693 2.130592 0.000000 9 H 2.134394 2.492785 1.089493 0.000000 10 C 2.437456 3.441002 1.456610 2.183956 0.000000 11 H 3.394240 4.306085 2.183956 2.459593 1.089494 12 C 2.831868 3.922179 2.437461 3.394245 1.347694 13 H 3.922178 5.012381 3.441006 4.306090 2.130593 14 C 3.781601 4.659928 4.219255 5.306567 3.675877 15 H 4.653739 5.604570 4.865130 5.923913 4.031012 16 H 4.260878 4.972445 4.947739 6.032270 4.613667 17 C 2.441311 2.636740 3.675858 4.573343 4.219222 18 H 3.456160 3.705837 4.613705 5.567320 4.947809 19 H 2.689005 2.424188 4.030946 4.749967 4.865034 11 12 13 14 15 11 H 0.000000 12 C 2.134394 0.000000 13 H 2.492783 1.090448 0.000000 14 C 4.573358 2.441324 2.636745 0.000000 15 H 4.750026 2.689041 2.424185 1.082830 0.000000 16 H 5.567290 3.456159 3.705882 1.083149 1.794131 17 C 5.306531 3.781567 4.659888 2.945174 4.021895 18 H 6.032357 4.260945 4.972527 2.762583 3.793427 19 H 5.923800 4.653654 5.604471 4.021927 5.094180 16 17 18 19 16 H 0.000000 17 C 2.762636 0.000000 18 H 2.193015 1.083141 0.000000 19 H 3.793532 1.082830 1.794113 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730607 0.6806741 0.6419014 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9111637600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318458072280E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.007085082 -0.000004213 0.008363876 2 8 0.000829935 -0.000000405 -0.000021452 3 8 0.000662138 -0.000004349 0.002696099 4 6 -0.000374354 -0.000147114 -0.000750145 5 6 -0.000374760 0.000149177 -0.000750086 6 6 -0.000254312 -0.000017039 0.000059389 7 1 -0.000013815 -0.000002017 0.000032481 8 6 -0.000056619 0.000019716 0.000426504 9 1 0.000015537 -0.000002240 0.000076866 10 6 -0.000057230 -0.000020804 0.000424254 11 1 0.000015384 0.000002071 0.000076423 12 6 -0.000254408 0.000017013 0.000057387 13 1 -0.000013834 0.000001991 0.000032096 14 6 -0.003020107 -0.001115430 -0.004527893 15 1 -0.000469217 -0.000079365 -0.000743408 16 1 -0.000115694 -0.000035369 -0.000091274 17 6 -0.003018961 0.001122455 -0.004526359 18 1 -0.000115724 0.000035553 -0.000091169 19 1 -0.000469043 0.000080371 -0.000743588 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363876 RMS 0.001844163 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005663060 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.19875 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.852944 -0.000148 0.447118 2 8 0 3.102473 0.000388 -0.211120 3 8 0 1.378425 -0.002122 1.773716 4 6 0 -0.697214 -0.742146 -0.684011 5 6 0 -0.697717 0.743644 -0.682804 6 6 0 -1.854871 1.415730 -0.071613 7 1 0 -1.835475 2.505993 -0.064019 8 6 0 -2.896633 0.727510 0.435093 9 1 0 -3.762483 1.228193 0.867025 10 6 0 -2.895932 -0.729325 0.434310 11 1 0 -3.761224 -1.231304 0.865857 12 6 0 -1.853607 -1.416003 -0.073332 13 1 0 -1.833176 -2.506255 -0.066935 14 6 0 0.335302 -1.474248 -1.149803 15 1 0 0.382087 -2.550471 -1.041216 16 1 0 1.146698 -1.094309 -1.757995 17 6 0 0.334521 1.477208 -1.146893 18 1 0 1.146513 1.098859 -1.755267 19 1 0 0.380522 2.553280 -1.036472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.412303 0.000000 3 O 1.408913 2.629054 0.000000 4 C 2.886749 3.900334 3.300960 0.000000 5 C 2.887182 3.900815 3.301669 1.485790 0.000000 6 C 4.002709 5.157317 3.983684 2.524208 1.471143 7 H 4.488478 5.539226 4.471807 3.497203 2.187067 8 C 4.805009 6.077465 4.538766 2.872234 2.466817 9 H 5.763519 7.056736 5.363272 3.960280 3.468364 10 C 4.804549 6.077000 4.537947 2.466814 2.872235 11 H 5.762809 7.056011 5.362004 3.468361 3.960284 12 C 4.001754 5.156344 3.982044 1.471142 2.524205 13 H 4.486903 5.537570 4.469122 2.187070 3.497200 14 C 2.650729 3.273060 3.435437 1.348712 2.490835 15 H 3.298895 3.820530 3.925636 2.136007 3.485058 16 H 2.560956 2.723278 3.703991 2.162746 2.817086 17 C 2.651237 3.273871 3.436293 2.490837 1.348707 18 H 2.560733 2.723382 3.704006 2.817129 2.162762 19 H 3.299857 3.821973 3.927218 3.485050 2.135992 6 7 8 9 10 6 C 0.000000 7 H 1.090462 0.000000 8 C 1.347466 2.130299 0.000000 9 H 2.134290 2.492584 1.089469 0.000000 10 C 2.437422 3.440957 1.456836 2.184040 0.000000 11 H 3.394086 4.305876 2.184039 2.459497 1.089470 12 C 2.831734 3.922049 2.437427 3.394090 1.347468 13 H 3.922048 5.012249 3.440961 4.305881 2.130300 14 C 3.783031 4.661922 4.219602 5.306847 3.674942 15 H 4.655627 5.607167 4.865661 5.924284 4.029784 16 H 4.260704 4.972432 4.947442 6.031981 4.613271 17 C 2.439968 2.634367 3.674926 4.572014 4.219576 18 H 3.455923 3.705751 4.613308 5.566990 4.947511 19 H 2.687370 2.420442 4.029725 4.748015 4.865578 11 12 13 14 15 11 H 0.000000 12 C 2.134290 0.000000 13 H 2.492583 1.090462 0.000000 14 C 4.572027 2.439981 2.634376 0.000000 15 H 4.748068 2.687405 2.420448 1.082699 0.000000 16 H 5.566962 3.455923 3.705796 1.082873 1.794104 17 C 5.306819 3.783003 4.661888 2.951458 4.029347 18 H 6.032067 4.260769 4.972510 2.765055 3.796291 19 H 5.924187 4.655553 5.607081 4.029376 5.103753 16 17 18 19 16 H 0.000000 17 C 2.765100 0.000000 18 H 2.193169 1.082866 0.000000 19 H 3.796383 1.082699 1.794087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8595963 0.6779615 0.6406093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5997865450 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396988476740E-02 A.U. after 12 cycles NFock= 11 Conv=0.86D-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=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-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 16 0.006429730 -0.000003528 0.007725822 2 8 0.000777750 -0.000000860 0.000138726 3 8 0.000857146 -0.000004492 0.002622049 4 6 -0.000459497 -0.000113826 -0.000812047 5 6 -0.000459917 0.000115988 -0.000812060 6 6 -0.000253952 -0.000018478 0.000025755 7 1 -0.000012903 -0.000002316 0.000027251 8 6 -0.000042565 0.000013199 0.000447788 9 1 0.000018556 -0.000001705 0.000080892 10 6 -0.000043011 -0.000014290 0.000445787 11 1 0.000018437 0.000001528 0.000080498 12 6 -0.000253863 0.000018574 0.000023962 13 1 -0.000012891 0.000002301 0.000026909 14 6 -0.002747166 -0.000795570 -0.004216101 15 1 -0.000410838 -0.000046454 -0.000673363 16 1 -0.000124056 -0.000013097 -0.000121494 17 6 -0.002746202 0.000802305 -0.004215354 18 1 -0.000124085 0.000013332 -0.000121460 19 1 -0.000410672 0.000047389 -0.000673558 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725822 RMS 0.001700365 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005334208 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.44305 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.861264 -0.000152 0.457251 2 8 0 3.104585 0.000385 -0.210558 3 8 0 1.381024 -0.002134 1.780781 4 6 0 -0.699048 -0.742475 -0.687068 5 6 0 -0.699552 0.743981 -0.685861 6 6 0 -1.855862 1.415664 -0.071544 7 1 0 -1.836042 2.505920 -0.062958 8 6 0 -2.896722 0.727600 0.436749 9 1 0 -3.761639 1.228153 0.870637 10 6 0 -2.896022 -0.729419 0.435959 11 1 0 -3.760384 -1.231271 0.869453 12 6 0 -1.854598 -1.415937 -0.073270 13 1 0 -1.833743 -2.506182 -0.065887 14 6 0 0.325724 -1.476583 -1.164649 15 1 0 0.365791 -2.554130 -1.068597 16 1 0 1.142080 -1.093624 -1.763814 17 6 0 0.324947 1.479567 -1.161736 18 1 0 1.141895 1.098184 -1.761087 19 1 0 0.364231 2.556979 -1.063858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.411317 0.000000 3 O 1.407966 2.633648 0.000000 4 C 2.900984 3.904680 3.311357 0.000000 5 C 2.901417 3.905164 3.312070 1.486456 0.000000 6 C 4.012628 5.160268 3.989823 2.524807 1.471596 7 H 4.496787 5.541596 4.476519 3.497762 2.187247 8 C 4.813364 6.079764 4.542911 2.872952 2.467402 9 H 5.770326 7.058429 5.365533 3.960969 3.468931 10 C 4.812905 6.079300 4.542093 2.467399 2.872954 11 H 5.769619 7.057705 5.364268 3.468928 3.960974 12 C 4.011674 5.159293 3.988181 1.471596 2.524805 13 H 4.495213 5.539936 4.473831 2.187250 3.497759 14 C 2.677366 3.288433 3.458788 1.348019 2.492254 15 H 3.329783 3.842235 3.957566 2.135776 3.486972 16 H 2.577990 2.731462 3.716530 2.161582 2.816093 17 C 2.677865 3.289241 3.459645 2.492257 1.348014 18 H 2.577762 2.731566 3.716546 2.816134 2.161596 19 H 3.330736 3.843674 3.959154 3.486965 2.135762 6 7 8 9 10 6 C 0.000000 7 H 1.090470 0.000000 8 C 1.347288 2.130063 0.000000 9 H 2.134210 2.492430 1.089446 0.000000 10 C 2.437391 3.440915 1.457019 2.184107 0.000000 11 H 3.393958 4.305703 2.184107 2.459424 1.089447 12 C 2.831602 3.921914 2.437395 3.393962 1.347289 13 H 3.921913 5.012104 3.440918 4.305708 2.130065 14 C 3.784083 4.663398 4.219840 5.307025 3.674214 15 H 4.657158 5.609232 4.866190 5.924691 4.028980 16 H 4.260042 4.971804 4.946842 6.031371 4.612799 17 C 2.438960 2.632601 3.674201 4.570988 4.219821 18 H 3.455704 3.705870 4.612834 5.566642 4.946910 19 H 2.686280 2.417770 4.028928 4.746668 4.866119 11 12 13 14 15 11 H 0.000000 12 C 2.134210 0.000000 13 H 2.492430 1.090470 0.000000 14 C 4.570999 2.438973 2.632612 0.000000 15 H 4.746716 2.686314 2.417782 1.082561 0.000000 16 H 5.566614 3.455705 3.705913 1.082632 1.794165 17 C 5.307005 3.784061 4.663370 2.956151 4.034978 18 H 6.031455 4.260106 4.971879 2.766098 3.797536 19 H 5.924608 4.657094 5.609157 4.035005 5.111111 16 17 18 19 16 H 0.000000 17 C 2.766137 0.000000 18 H 2.191810 1.082626 0.000000 19 H 3.797616 1.082562 1.794149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8463652 0.6751652 0.6393436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2894549471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469078912022E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.76D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005756624 -0.000002820 0.007056533 2 8 0.000728284 -0.000001274 0.000286311 3 8 0.001034745 -0.000004592 0.002531750 4 6 -0.000534060 -0.000087536 -0.000869381 5 6 -0.000534471 0.000089781 -0.000869459 6 6 -0.000255091 -0.000014860 -0.000010041 7 1 -0.000012612 -0.000002147 0.000021385 8 6 -0.000023709 0.000009154 0.000466464 9 1 0.000021796 -0.000001448 0.000084617 10 6 -0.000024005 -0.000010226 0.000464700 11 1 0.000021703 0.000001266 0.000084269 12 6 -0.000254847 0.000015065 -0.000011677 13 1 -0.000012577 0.000002146 0.000021074 14 6 -0.002475343 -0.000519582 -0.003884491 15 1 -0.000352713 -0.000020283 -0.000600538 16 1 -0.000128269 0.000007239 -0.000143147 17 6 -0.002474601 0.000525951 -0.003884416 18 1 -0.000128289 -0.000006975 -0.000143202 19 1 -0.000352564 0.000021141 -0.000600749 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056533 RMS 0.001554435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004997603 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.68734 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.869377 -0.000156 0.467348 2 8 0 3.106753 0.000381 -0.209524 3 8 0 1.384374 -0.002148 1.788232 4 6 0 -0.701344 -0.742727 -0.690626 5 6 0 -0.701850 0.744242 -0.689420 6 6 0 -1.856944 1.415616 -0.071624 7 1 0 -1.836670 2.505857 -0.062087 8 6 0 -2.896743 0.727675 0.438636 9 1 0 -3.760566 1.228116 0.874772 10 6 0 -2.896044 -0.729498 0.437840 11 1 0 -3.759315 -1.231243 0.873572 12 6 0 -1.855679 -1.415888 -0.073357 13 1 0 -1.834368 -2.506119 -0.065030 14 6 0 0.316331 -1.478155 -1.179581 15 1 0 0.350580 -2.556738 -1.095243 16 1 0 1.136681 -1.092146 -1.770911 17 6 0 0.315557 1.481164 -1.176670 18 1 0 1.136496 1.096720 -1.768190 19 1 0 0.349026 2.559628 -1.090511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.410410 0.000000 3 O 1.407112 2.637731 0.000000 4 C 2.915634 3.909639 3.323163 0.000000 5 C 2.916067 3.910127 3.323881 1.486970 0.000000 6 C 4.022483 5.163352 3.996907 2.525276 1.471957 7 H 4.505018 5.544059 4.482064 3.498189 2.187384 8 C 4.821458 6.082026 4.547748 2.873515 2.467861 9 H 5.776755 7.059965 5.368274 3.961506 3.469376 10 C 4.821001 6.081561 4.546930 2.467857 2.873519 11 H 5.776051 7.059241 5.367011 3.469373 3.961512 12 C 4.021529 5.162373 3.995262 1.471957 2.525276 13 H 4.503444 5.542391 4.479370 2.187388 3.498186 14 C 2.703481 3.303564 3.482417 1.347440 2.493191 15 H 3.359248 3.862622 3.988620 2.135626 3.488377 16 H 2.595975 2.740935 3.730541 2.160427 2.814630 17 C 2.703971 3.304371 3.483278 2.493194 1.347436 18 H 2.595742 2.741042 3.730561 2.814669 2.160440 19 H 3.360192 3.864059 3.990214 3.488372 2.135613 6 7 8 9 10 6 C 0.000000 7 H 1.090470 0.000000 8 C 1.347149 2.129885 0.000000 9 H 2.134150 2.492328 1.089425 0.000000 10 C 2.437375 3.440889 1.457173 2.184161 0.000000 11 H 3.393858 4.305570 2.184161 2.459360 1.089425 12 C 2.831505 3.921807 2.437378 3.393862 1.347150 13 H 3.921806 5.011977 3.440892 4.305575 2.129886 14 C 3.784786 4.664393 4.219971 5.307105 3.673676 15 H 4.658386 5.610824 4.866751 5.925167 4.028613 16 H 4.258901 4.970566 4.945943 6.030446 4.612263 17 C 2.438275 2.631420 3.673667 4.570254 4.219958 18 H 3.455534 3.706234 4.612298 5.566303 4.946010 19 H 2.685740 2.416157 4.028568 4.745946 4.866692 11 12 13 14 15 11 H 0.000000 12 C 2.134150 0.000000 13 H 2.492328 1.090471 0.000000 14 C 4.570262 2.438286 2.631434 0.000000 15 H 4.745989 2.685772 2.416175 1.082418 0.000000 16 H 5.566275 3.455535 3.706276 1.082427 1.794300 17 C 5.307092 3.784769 4.664370 2.959321 4.038875 18 H 6.030529 4.258963 4.970637 2.765702 3.797141 19 H 5.925099 4.658332 5.610759 4.038898 5.116369 16 17 18 19 16 H 0.000000 17 C 2.765735 0.000000 18 H 2.188867 1.082421 0.000000 19 H 3.797210 1.082418 1.794285 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8333513 0.6722918 0.6381021 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9799867034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000420 0.000000 -0.000623 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534865379018E-02 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.005093417 -0.000002104 0.006385435 2 8 0.000682814 -0.000001641 0.000416350 3 8 0.001189657 -0.000004664 0.002430655 4 6 -0.000594602 -0.000067132 -0.000917842 5 6 -0.000595019 0.000069443 -0.000917960 6 6 -0.000257567 -0.000008764 -0.000048394 7 1 -0.000012997 -0.000001710 0.000014814 8 6 -0.000001251 0.000006899 0.000482445 9 1 0.000025221 -0.000001391 0.000087939 10 6 -0.000001422 -0.000007937 0.000480891 11 1 0.000025155 0.000001207 0.000087635 12 6 -0.000257220 0.000009071 -0.000049904 13 1 -0.000012947 0.000001719 0.000014531 14 6 -0.002214847 -0.000295259 -0.003547184 15 1 -0.000298248 -0.000001060 -0.000528950 16 1 -0.000128831 0.000023946 -0.000156744 17 6 -0.002214332 0.000301203 -0.003547681 18 1 -0.000128854 -0.000023661 -0.000156861 19 1 -0.000298127 0.000001834 -0.000529177 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385435 RMS 0.001412210 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004634398 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 2.93162 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.877227 -0.000159 0.477361 2 8 0 3.108991 0.000375 -0.207989 3 8 0 1.388530 -0.002164 1.796075 4 6 0 -0.704108 -0.742918 -0.694724 5 6 0 -0.704616 0.744443 -0.693518 6 6 0 -1.858137 1.415596 -0.071892 7 1 0 -1.837401 2.505814 -0.061488 8 6 0 -2.896669 0.727738 0.440780 9 1 0 -3.759221 1.228078 0.879491 10 6 0 -2.895971 -0.729566 0.439977 11 1 0 -3.757973 -1.231215 0.878275 12 6 0 -1.856870 -1.415866 -0.073631 13 1 0 -1.835096 -2.506075 -0.064446 14 6 0 0.307135 -1.479033 -1.194532 15 1 0 0.336511 -2.558401 -1.120978 16 1 0 1.130598 -1.089915 -1.779145 17 6 0 0.306362 1.482067 -1.191624 18 1 0 1.130412 1.094503 -1.776433 19 1 0 0.334960 2.561331 -1.116255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.409591 0.000000 3 O 1.406355 2.641262 0.000000 4 C 2.930659 3.915242 3.336454 0.000000 5 C 2.931093 3.915734 3.337178 1.487361 0.000000 6 C 4.032244 5.166598 4.005021 2.525645 1.472235 7 H 4.513172 5.546664 4.488555 3.498514 2.187486 8 C 4.829209 6.084235 4.553297 2.873939 2.468199 9 H 5.782718 7.061318 5.371496 3.961905 3.469708 10 C 4.828753 6.083769 4.552479 2.468195 2.873943 11 H 5.782016 7.060593 5.370234 3.469705 3.961912 12 C 4.031291 5.165614 4.003371 1.472236 2.525645 13 H 4.511598 5.544988 4.485853 2.187489 3.498512 14 C 2.729008 3.318480 3.506321 1.346954 2.493692 15 H 3.387196 3.881691 4.018742 2.135547 3.489333 16 H 2.614735 2.751599 3.745921 2.159287 2.812732 17 C 2.729490 3.319288 3.507188 2.493695 1.346950 18 H 2.614499 2.751710 3.745946 2.812769 2.159299 19 H 3.388131 3.883129 4.020346 3.489328 2.135535 6 7 8 9 10 6 C 0.000000 7 H 1.090465 0.000000 8 C 1.347044 2.129760 0.000000 9 H 2.134107 2.492276 1.089405 0.000000 10 C 2.437381 3.440890 1.457305 2.184203 0.000000 11 H 3.393788 4.305477 2.184203 2.459294 1.089405 12 C 2.831463 3.921747 2.437384 3.393792 1.347045 13 H 3.921746 5.011891 3.440893 4.305482 2.129762 14 C 3.785182 4.664958 4.220005 5.307097 3.673310 15 H 4.659368 5.612013 4.867366 5.925734 4.028667 16 H 4.257327 4.968766 4.944776 6.029243 4.611682 17 C 2.437884 2.630777 3.673304 4.569792 4.219997 18 H 3.455428 3.706851 4.611716 5.565993 4.944841 19 H 2.685718 2.415527 4.028629 4.745828 4.867317 11 12 13 14 15 11 H 0.000000 12 C 2.134107 0.000000 13 H 2.492278 1.090466 0.000000 14 C 4.569797 2.437894 2.630792 0.000000 15 H 4.745865 2.685748 2.415549 1.082270 0.000000 16 H 5.565966 3.455429 3.706892 1.082255 1.794494 17 C 5.307090 3.785168 4.664939 2.961101 4.041198 18 H 6.029324 4.257387 4.968833 2.763961 3.795208 19 H 5.925678 4.659322 5.611957 4.041218 5.119734 16 17 18 19 16 H 0.000000 17 C 2.763989 0.000000 18 H 2.184420 1.082250 0.000000 19 H 3.795268 1.082271 1.794481 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205351 0.6693516 0.6368818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6711468346 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000407 0.000001 -0.000621 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594683700672E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.004461057 -0.000001391 0.005735310 2 8 0.000641529 -0.000001964 0.000525537 3 8 0.001318372 -0.000004719 0.002322644 4 6 -0.000638916 -0.000051502 -0.000954031 5 6 -0.000639329 0.000053835 -0.000954183 6 6 -0.000260951 -0.000002399 -0.000088745 7 1 -0.000014039 -0.000001171 0.000007588 8 6 0.000023424 0.000005864 0.000495247 9 1 0.000028742 -0.000001460 0.000090655 10 6 0.000023358 -0.000006850 0.000493874 11 1 0.000028695 0.000001277 0.000090392 12 6 -0.000260527 0.000002801 -0.000090154 13 1 -0.000013979 0.000001193 0.000007327 14 6 -0.001972819 -0.000124820 -0.003215399 15 1 -0.000249710 0.000011776 -0.000461453 16 1 -0.000126355 0.000035997 -0.000163205 17 6 -0.001972550 0.000130320 -0.003216349 18 1 -0.000126382 -0.000035706 -0.000163370 19 1 -0.000249621 -0.000011082 -0.000461688 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735310 RMS 0.001277727 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 18 Maximum DWI gradient std dev = 0.004247480 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.17591 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.884767 -0.000161 0.487243 2 8 0 3.111306 0.000367 -0.205939 3 8 0 1.393528 -0.002181 1.804309 4 6 0 -0.707326 -0.743059 -0.699380 5 6 0 -0.707837 0.744595 -0.698175 6 6 0 -1.859458 1.415606 -0.072391 7 1 0 -1.838283 2.505799 -0.061257 8 6 0 -2.896474 0.727794 0.443198 9 1 0 -3.757565 1.228037 0.884838 10 6 0 -2.895776 -0.729626 0.442388 11 1 0 -3.756318 -1.231183 0.883608 12 6 0 -1.858188 -1.415875 -0.074137 13 1 0 -1.835974 -2.506059 -0.064230 14 6 0 0.298142 -1.479315 -1.209423 15 1 0 0.323564 -2.559257 -1.145665 16 1 0 1.123940 -1.087040 -1.788345 17 6 0 0.297370 1.482375 -1.206521 18 1 0 1.123752 1.091645 -1.785645 19 1 0 0.322016 2.562227 -1.140953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408865 0.000000 3 O 1.405697 2.644214 0.000000 4 C 2.946001 3.921495 3.351261 0.000000 5 C 2.946434 3.921992 3.351990 1.487654 0.000000 6 C 4.041882 5.170032 4.014230 2.525937 1.472444 7 H 4.521260 5.549465 4.496099 3.498763 2.187559 8 C 4.836541 6.086375 4.559562 2.874241 2.468431 9 H 5.788132 7.062462 5.375186 3.962187 3.469941 10 C 4.836086 6.085907 4.558743 2.468426 2.874247 11 H 5.787432 7.061735 5.373924 3.469938 3.962194 12 C 4.040929 5.169042 4.012574 1.472445 2.525938 13 H 4.519686 5.547778 4.493387 2.187563 3.498761 14 C 2.753898 3.333217 3.530493 1.346545 2.493821 15 H 3.413607 3.899521 4.047938 2.135528 3.489910 16 H 2.634097 2.763347 3.762548 2.158172 2.810474 17 C 2.754374 3.334029 3.531369 2.493824 1.346542 18 H 2.633857 2.763463 3.762580 2.810509 2.158183 19 H 3.414534 3.900963 4.049555 3.489906 2.135517 6 7 8 9 10 6 C 0.000000 7 H 1.090455 0.000000 8 C 1.346967 2.129682 0.000000 9 H 2.134077 2.492271 1.089388 0.000000 10 C 2.437412 3.440920 1.457421 2.184236 0.000000 11 H 3.393746 4.305423 2.184236 2.459221 1.089388 12 C 2.831482 3.921745 2.437414 3.393749 1.346968 13 H 3.921744 5.011859 3.440922 4.305428 2.129684 14 C 3.785320 4.665161 4.219960 5.307018 3.673095 15 H 4.660154 5.612870 4.868042 5.926394 4.029096 16 H 4.255397 4.966497 4.943394 6.027818 4.611078 17 C 2.437747 2.630597 3.673092 4.569570 4.219956 18 H 3.455392 3.707695 4.611112 5.565729 4.943458 19 H 2.686148 2.415744 4.029064 4.746249 4.868003 11 12 13 14 15 11 H 0.000000 12 C 2.134077 0.000000 13 H 2.492273 1.090455 0.000000 14 C 4.569573 2.437757 2.630612 0.000000 15 H 4.746279 2.686176 2.415768 1.082121 0.000000 16 H 5.565702 3.455392 3.707733 1.082116 1.794732 17 C 5.307017 3.785310 4.665146 2.961691 4.042175 18 H 6.027896 4.255454 4.966560 2.761069 3.791960 19 H 5.926350 4.660116 5.612822 4.042192 5.121486 16 17 18 19 16 H 0.000000 17 C 2.761092 0.000000 18 H 2.178687 1.082110 0.000000 19 H 3.792011 1.082121 1.794720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078940 0.6663573 0.6356787 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3626580741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000391 0.000001 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648984749205E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-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=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.003874604 -0.000000698 0.005123065 2 8 0.000603852 -0.000002245 0.000612081 3 8 0.001419103 -0.000004758 0.002210433 4 6 -0.000666298 -0.000039628 -0.000975955 5 6 -0.000666718 0.000041956 -0.000976135 6 6 -0.000264597 0.000002681 -0.000129607 7 1 -0.000015623 -0.000000661 -0.000000058 8 6 0.000048845 0.000005621 0.000504049 9 1 0.000032219 -0.000001594 0.000092536 10 6 0.000048861 -0.000006545 0.000502832 11 1 0.000032188 0.000001416 0.000092306 12 6 -0.000264132 -0.000002195 -0.000130922 13 1 -0.000015558 0.000000693 -0.000000297 14 6 -0.001753560 -0.000005497 -0.002897700 15 1 -0.000208257 0.000019244 -0.000399825 16 1 -0.000121575 0.000043116 -0.000163778 17 6 -0.001753535 0.000010548 -0.002898982 18 1 -0.000121613 -0.000042824 -0.000163977 19 1 -0.000208206 -0.000018628 -0.000400067 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123065 RMS 0.001153521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003856555 at pt 47 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.42020 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.891957 -0.000161 0.496951 2 8 0 3.113704 0.000358 -0.203376 3 8 0 1.399382 -0.002200 1.812924 4 6 0 -0.710969 -0.743161 -0.704591 5 6 0 -0.711482 0.744710 -0.703387 6 6 0 -1.860918 1.415646 -0.073163 7 1 0 -1.839366 2.505812 -0.061492 8 6 0 -2.896135 0.727844 0.445901 9 1 0 -3.755564 1.227991 0.890839 10 6 0 -2.895436 -0.729681 0.445085 11 1 0 -3.754318 -1.231148 0.889595 12 6 0 -1.859646 -1.415912 -0.074915 13 1 0 -1.837053 -2.506069 -0.064480 14 6 0 0.289348 -1.479124 -1.224182 15 1 0 0.311655 -2.559470 -1.169212 16 1 0 1.116825 -1.083687 -1.798326 17 6 0 0.288576 1.482210 -1.221287 18 1 0 1.116634 1.088310 -1.795640 19 1 0 0.310108 2.562478 -1.164513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.408234 0.000000 3 O 1.405140 2.646577 0.000000 4 C 2.961584 3.928379 3.367564 0.000000 5 C 2.962016 3.928883 3.368300 1.487871 0.000000 6 C 4.051372 5.173670 4.024571 2.526170 1.472597 7 H 4.529298 5.552508 4.504781 3.498955 2.187609 8 C 4.843390 6.088429 4.566529 2.874445 2.468574 9 H 5.792927 7.063373 5.379320 3.962372 3.470094 10 C 4.842936 6.087958 4.565707 2.468569 2.874452 11 H 5.792230 7.062643 5.378055 3.470091 3.962380 12 C 4.050421 5.172672 4.022908 1.472598 2.526172 13 H 4.527725 5.550808 4.502057 2.187613 3.498954 14 C 2.778126 3.347820 3.554925 1.346198 2.493657 15 H 3.438533 3.916252 4.076262 2.135558 3.490187 16 H 2.653895 2.776067 3.780289 2.157092 2.807959 17 C 2.778596 3.348639 3.555812 2.493660 1.346195 18 H 2.653652 2.776191 3.780330 2.807990 2.157102 19 H 3.439452 3.917703 4.077894 3.490183 2.135548 6 7 8 9 10 6 C 0.000000 7 H 1.090441 0.000000 8 C 1.346912 2.129643 0.000000 9 H 2.134057 2.492304 1.089374 0.000000 10 C 2.437466 3.440977 1.457525 2.184261 0.000000 11 H 3.393728 4.305401 2.184260 2.459140 1.089374 12 C 2.831559 3.921799 2.437467 3.393730 1.346913 13 H 3.921798 5.011883 3.440979 4.305406 2.129645 14 C 3.785259 4.665082 4.219856 5.306891 3.673005 15 H 4.660788 5.613467 4.868772 5.927136 4.029829 16 H 4.253212 4.963886 4.941867 6.026246 4.610473 17 C 2.437815 2.630783 3.673005 4.569548 4.219857 18 H 3.455415 3.708709 4.610505 5.565519 4.941928 19 H 2.686936 2.416631 4.029803 4.747107 4.868741 11 12 13 14 15 11 H 0.000000 12 C 2.134057 0.000000 13 H 2.492306 1.090442 0.000000 14 C 4.569549 2.437824 2.630799 0.000000 15 H 4.747132 2.686961 2.416657 1.081973 0.000000 16 H 5.565492 3.455416 3.708745 1.082003 1.794998 17 C 5.306894 3.785252 4.665069 2.961336 4.042081 18 H 6.026322 4.253266 4.963945 2.757297 3.787704 19 H 5.927101 4.660756 5.613426 4.042096 5.121950 16 17 18 19 16 H 0.000000 17 C 2.757318 0.000000 18 H 2.171999 1.081999 0.000000 19 H 3.787748 1.081973 1.794987 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954042 0.6633228 0.6344883 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0542373864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000375 0.000001 -0.000604 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698270360721E-02 A.U. after 12 cycles NFock= 11 Conv=0.49D-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=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-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 16 0.003343859 -0.000000035 0.004560234 2 8 0.000568789 -0.000002486 0.000675530 3 8 0.001491627 -0.000004789 0.002095997 4 6 -0.000677629 -0.000030640 -0.000983088 5 6 -0.000678054 0.000032933 -0.000983291 6 6 -0.000267788 0.000005698 -0.000168777 7 1 -0.000017553 -0.000000261 -0.000007721 8 6 0.000073532 0.000005884 0.000507890 9 1 0.000035489 -0.000001752 0.000093362 10 6 0.000073608 -0.000006736 0.000506800 11 1 0.000035470 0.000001580 0.000093161 12 6 -0.000267300 -0.000005145 -0.000170000 13 1 -0.000017486 0.000000303 -0.000007942 14 6 -0.001558883 0.000069414 -0.002600241 15 1 -0.000174076 0.000022562 -0.000344946 16 1 -0.000115200 0.000045713 -0.000159902 17 6 -0.001559098 -0.000064796 -0.002601757 18 1 -0.000115248 -0.000045428 -0.000160122 19 1 -0.000174060 -0.000022018 -0.000345190 ------------------------------------------------------------------- Cartesian Forces: Max 0.004560234 RMS 0.001040904 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003485297 at pt 47 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 = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 3.66449 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.898772 -0.000161 0.506455 2 8 0 3.116183 0.000346 -0.200320 3 8 0 1.406086 -0.002221 1.821898 4 6 0 -0.714993 -0.743235 -0.710332 5 6 0 -0.715508 0.744796 -0.709130 6 6 0 -1.862526 1.415710 -0.074240 7 1 0 -1.840693 2.505851 -0.062275 8 6 0 -2.895633 0.727889 0.448888 9 1 0 -3.753197 1.227941 0.897488 10 6 0 -2.894934 -0.729731 0.448066 11 1 0 -3.751951 -1.231111 0.896230 12 6 0 -1.861251 -1.415972 -0.075999 13 1 0 -1.838375 -2.506105 -0.065278 14 6 0 0.280743 -1.478593 -1.238740 15 1 0 0.300655 -2.559209 -1.191571 16 1 0 1.109365 -1.080051 -1.808905 17 6 0 0.279969 1.481705 -1.235854 18 1 0 1.109171 1.084692 -1.806235 19 1 0 0.299107 2.562256 -1.186888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407701 0.000000 3 O 1.404683 2.648359 0.000000 4 C 2.977330 3.935853 3.385301 0.000000 5 C 2.977762 3.936363 3.386044 1.488031 0.000000 6 C 4.060696 5.177519 4.036049 2.526358 1.472705 7 H 4.537306 5.555829 4.514655 3.499105 2.187642 8 C 4.849710 6.090380 4.574167 2.874576 2.468650 9 H 5.797058 7.064032 5.383867 3.962487 3.470187 10 C 4.849257 6.089906 4.573342 2.468646 2.874583 11 H 5.796363 7.063298 5.382599 3.470184 3.962495 12 C 4.059747 5.176511 4.034377 1.472706 2.526361 13 H 4.535736 5.554114 4.511916 2.187646 3.499104 14 C 2.801692 3.362335 3.579605 1.345904 2.493283 15 H 3.462080 3.932061 4.103799 2.135625 3.490242 16 H 2.673988 2.789645 3.799011 2.156058 2.805304 17 C 2.802157 3.363163 3.580506 2.493286 1.345901 18 H 2.673745 2.789780 3.799064 2.805333 2.156067 19 H 3.462992 3.933525 4.105452 3.490239 2.135616 6 7 8 9 10 6 C 0.000000 7 H 1.090425 0.000000 8 C 1.346874 2.129632 0.000000 9 H 2.134045 2.492362 1.089362 0.000000 10 C 2.437537 3.441055 1.457620 2.184279 0.000000 11 H 3.393729 4.305406 2.184279 2.459052 1.089362 12 C 2.831682 3.921901 2.437538 3.393731 1.346875 13 H 3.921899 5.011957 3.441057 4.305410 2.129635 14 C 3.785056 4.664799 4.219717 5.306738 3.673014 15 H 4.661305 5.613868 4.869535 5.927933 4.030780 16 H 4.250884 4.961073 4.940271 6.024607 4.609886 17 C 2.438030 2.631231 3.673016 4.569680 4.219721 18 H 3.455483 3.709823 4.609918 5.565362 4.940330 19 H 2.687975 2.417991 4.030760 4.748281 4.869512 11 12 13 14 15 11 H 0.000000 12 C 2.134045 0.000000 13 H 2.492364 1.090426 0.000000 14 C 4.569679 2.438038 2.631246 0.000000 15 H 4.748302 2.687997 2.418017 1.081829 0.000000 16 H 5.565336 3.455484 3.709857 1.081914 1.795278 17 C 5.306744 3.785052 4.664789 2.960299 4.041210 18 H 6.024680 4.250935 4.961127 2.752957 3.782794 19 H 5.927906 4.661278 5.613832 4.041222 5.121467 16 17 18 19 16 H 0.000000 17 C 2.752976 0.000000 18 H 2.164745 1.081909 0.000000 19 H 3.782832 1.081829 1.795268 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7830439 0.6602625 0.6333057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7456526715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000361 0.000001 -0.000589 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743048934197E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.16D-08 Max=4.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-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 16 0.002874068 0.000000587 0.004053578 2 8 0.000535210 -0.000002689 0.000716561 3 8 0.001537044 -0.000004811 0.001980845 4 6 -0.000675021 -0.000023818 -0.000976167 5 6 -0.000675453 0.000026057 -0.000976396 6 6 -0.000269816 0.000006545 -0.000203810 7 1 -0.000019584 -0.000000016 -0.000014911 8 6 0.000096116 0.000006481 0.000505893 9 1 0.000038377 -0.000001910 0.000092985 10 6 0.000096231 -0.000007258 0.000504912 11 1 0.000038366 0.000001747 0.000092806 12 6 -0.000269323 -0.000005940 -0.000204937 13 1 -0.000019517 0.000000065 -0.000015114 14 6 -0.001388593 0.000109039 -0.002327028 15 1 -0.000146624 0.000022940 -0.000297011 16 1 -0.000107874 0.000044694 -0.000153016 17 6 -0.001389029 -0.000104833 -0.002328692 18 1 -0.000107936 -0.000044416 -0.000153245 19 1 -0.000146642 -0.000022462 -0.000297255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053578 RMS 0.000940234 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 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 = 0.003158684 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.90878 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.905201 -0.000159 0.515736 2 8 0 3.118736 0.000333 -0.196810 3 8 0 1.413608 -0.002245 1.831202 4 6 0 -0.719345 -0.743286 -0.716561 5 6 0 -0.719863 0.744861 -0.715360 6 6 0 -1.864283 1.415789 -0.075640 7 1 0 -1.842295 2.505910 -0.063658 8 6 0 -2.894960 0.727929 0.452142 9 1 0 -3.750456 1.227890 0.904750 10 6 0 -2.894260 -0.729776 0.451315 11 1 0 -3.749210 -1.231072 0.903479 12 6 0 -1.863005 -1.416047 -0.077406 13 1 0 -1.839971 -2.506160 -0.066676 14 6 0 0.272312 -1.477846 -1.253046 15 1 0 0.290408 -2.558635 -1.212740 16 1 0 1.101662 -1.076323 -1.819914 17 6 0 0.271535 1.480985 -1.250172 18 1 0 1.101463 1.080985 -1.817264 19 1 0 0.288857 2.561718 -1.208073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.407263 0.000000 3 O 1.404322 2.649585 0.000000 4 C 2.993165 3.943852 3.404368 0.000000 5 C 2.993596 3.944371 3.405120 1.488148 0.000000 6 C 4.069845 5.181570 4.048633 2.526513 1.472780 7 H 4.545306 5.559449 4.525730 3.499225 2.187661 8 C 4.855481 6.092214 4.582435 2.874655 2.468682 9 H 5.800508 7.064427 5.388794 3.962552 3.470240 10 C 4.855030 6.091735 4.581606 2.468678 2.874663 11 H 5.799815 7.063687 5.387520 3.470237 3.962561 12 C 4.068898 5.180553 4.046950 1.472781 2.526516 13 H 4.543739 5.557717 4.522975 2.187665 3.499224 14 C 2.824620 3.376800 3.604517 1.345652 2.492779 15 H 3.484392 3.947134 4.130653 2.135717 3.490147 16 H 2.694266 2.803969 3.818587 2.155080 2.802625 17 C 2.825080 3.377640 3.605435 2.492782 1.345649 18 H 2.694022 2.804117 3.818655 2.802651 2.155087 19 H 3.485297 3.948615 4.132331 3.490144 2.135708 6 7 8 9 10 6 C 0.000000 7 H 1.090409 0.000000 8 C 1.346848 2.129641 0.000000 9 H 2.134038 2.492434 1.089353 0.000000 10 C 2.437618 3.441146 1.457705 2.184292 0.000000 11 H 3.393743 4.305428 2.184292 2.458963 1.089353 12 C 2.831836 3.922035 2.437619 3.393745 1.346848 13 H 3.922034 5.012071 3.441148 4.305433 2.129643 14 C 3.784765 4.664389 4.219564 5.306577 3.673096 15 H 4.661731 5.614128 4.870308 5.928754 4.031862 16 H 4.248523 4.958197 4.938679 6.022977 4.609335 17 C 2.438338 2.631836 3.673099 4.569918 4.219570 18 H 3.455574 3.710964 4.609365 5.565254 4.938735 19 H 2.689158 2.419630 4.031846 4.749649 4.870291 11 12 13 14 15 11 H 0.000000 12 C 2.134038 0.000000 13 H 2.492436 1.090409 0.000000 14 C 4.569916 2.438345 2.631852 0.000000 15 H 4.749665 2.689178 2.419655 1.081692 0.000000 16 H 5.565229 3.455575 3.710995 1.081842 1.795562 17 C 5.306586 3.784763 4.664380 2.958833 4.039838 18 H 6.023045 4.248569 4.958246 2.748354 3.777578 19 H 5.928734 4.661709 5.614097 4.039849 5.120356 16 17 18 19 16 H 0.000000 17 C 2.748371 0.000000 18 H 2.157310 1.081838 0.000000 19 H 3.777611 1.081692 1.795554 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7707970 0.6571898 0.6321263 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4367805145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000348 0.000001 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783807162065E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-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=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.002466651 0.000001163 0.003605775 2 8 0.000502093 -0.000002856 0.000736738 3 8 0.001557489 -0.000004829 0.001866243 4 6 -0.000661271 -0.000018623 -0.000956818 5 6 -0.000661710 0.000020783 -0.000957074 6 6 -0.000270085 0.000005590 -0.000232536 7 1 -0.000021469 0.000000061 -0.000021157 8 6 0.000115442 0.000007298 0.000497511 9 1 0.000040728 -0.000002055 0.000091346 10 6 0.000115587 -0.000007999 0.000496624 11 1 0.000040721 0.000001901 0.000091186 12 6 -0.000269600 -0.000004946 -0.000233571 13 1 -0.000021405 -0.000000005 -0.000021342 14 6 -0.001241107 0.000123248 -0.002080189 15 1 -0.000124930 0.000021448 -0.000255770 16 1 -0.000100169 0.000041206 -0.000144391 17 6 -0.001241743 -0.000119419 -0.002081940 18 1 -0.000100243 -0.000040939 -0.000144624 19 1 -0.000124979 -0.000021028 -0.000256011 ------------------------------------------------------------------- Cartesian Forces: Max 0.003605775 RMS 0.000851168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002902915 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 4.15309 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.911255 -0.000155 0.524792 2 8 0 3.121347 0.000317 -0.192901 3 8 0 1.421897 -0.002270 1.840802 4 6 0 -0.723971 -0.743322 -0.723222 5 6 0 -0.724493 0.744911 -0.722023 6 6 0 -1.866182 1.415875 -0.077361 7 1 0 -1.844183 2.505983 -0.065653 8 6 0 -2.894115 0.727965 0.455635 9 1 0 -3.747354 1.227841 0.912559 10 6 0 -2.893414 -0.729816 0.454802 11 1 0 -3.746107 -1.231035 0.911275 12 6 0 -1.864900 -1.416128 -0.079135 13 1 0 -1.841854 -2.506228 -0.068686 14 6 0 0.264034 -1.476994 -1.267065 15 1 0 0.280763 -2.557883 -1.232750 16 1 0 1.093797 -1.072671 -1.831221 17 6 0 0.263253 1.480159 -1.264204 18 1 0 1.093591 1.077353 -1.828591 19 1 0 0.279206 2.561001 -1.228102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406914 0.000000 3 O 1.404050 2.650299 0.000000 4 C 3.009028 3.952304 3.424635 0.000000 5 C 3.009458 3.952831 3.425397 1.488234 0.000000 6 C 4.078818 5.185807 4.062259 2.526640 1.472832 7 H 4.553314 5.563366 4.537971 3.499322 2.187670 8 C 4.860711 6.093919 4.591284 2.874702 2.468689 9 H 5.803291 7.064553 5.394067 3.962588 3.470269 10 C 4.860262 6.093436 4.590450 2.468685 2.874710 11 H 5.802601 7.063806 5.392786 3.470266 3.962597 12 C 4.077874 5.184778 4.060565 1.472833 2.526644 13 H 4.551751 5.561615 4.535197 2.187674 3.499322 14 C 2.846953 3.391241 3.629641 1.345435 2.492212 15 H 3.505629 3.961640 4.156930 2.135823 3.489962 16 H 2.714649 2.818927 3.838900 2.154162 2.800019 17 C 2.847410 3.392097 3.630580 2.492215 1.345433 18 H 2.714407 2.819092 3.838986 2.800041 2.154168 19 H 3.506528 3.963144 4.158639 3.489959 2.135816 6 7 8 9 10 6 C 0.000000 7 H 1.090393 0.000000 8 C 1.346830 2.129659 0.000000 9 H 2.134036 2.492510 1.089345 0.000000 10 C 2.437703 3.441243 1.457781 2.184302 0.000000 11 H 3.393766 4.305462 2.184303 2.458876 1.089345 12 C 2.832004 3.922189 2.437703 3.393768 1.346830 13 H 3.922188 5.012212 3.441245 4.305466 2.129661 14 C 3.784430 4.663913 4.219413 5.306424 3.673225 15 H 4.662086 5.614290 4.871066 5.929568 4.032996 16 H 4.246217 4.955373 4.937149 6.021414 4.608829 17 C 2.438692 2.632513 3.673229 4.570222 4.219421 18 H 3.455670 3.712068 4.608856 5.565186 4.937201 19 H 2.690392 2.421383 4.032983 4.751098 4.871053 11 12 13 14 15 11 H 0.000000 12 C 2.134036 0.000000 13 H 2.492513 1.090393 0.000000 14 C 4.570218 2.438698 2.632528 0.000000 15 H 4.751110 2.690409 2.421408 1.081563 0.000000 16 H 5.565163 3.455671 3.712097 1.081783 1.795842 17 C 5.306434 3.784429 4.663906 2.957155 4.038202 18 H 6.021478 4.246259 4.955417 2.743750 3.772354 19 H 5.929554 4.662068 5.614263 4.038212 5.118886 16 17 18 19 16 H 0.000000 17 C 2.743766 0.000000 18 H 2.150025 1.081780 0.000000 19 H 3.772384 1.081562 1.795834 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7586546 0.6541157 0.6309459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1276382353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000337 0.000001 -0.000556 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820993297015E-02 A.U. after 12 cycles NFock= 11 Conv=0.44D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-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 16 0.002120032 0.000001689 0.003216198 2 8 0.000468670 -0.000002990 0.000738278 3 8 0.001555816 -0.000004842 0.001753358 4 6 -0.000639316 -0.000014651 -0.000927142 5 6 -0.000639759 0.000016724 -0.000927423 6 6 -0.000268169 0.000003419 -0.000253504 7 1 -0.000023003 -0.000000019 -0.000026108 8 6 0.000130683 0.000008247 0.000482686 9 1 0.000042414 -0.000002181 0.000088490 10 6 0.000130841 -0.000008873 0.000481874 11 1 0.000042409 0.000002038 0.000088346 12 6 -0.000267693 -0.000002751 -0.000254438 13 1 -0.000022942 0.000000080 -0.000026276 14 6 -0.001114088 0.000121161 -0.001860281 15 1 -0.000107881 0.000018962 -0.000220710 16 1 -0.000092535 0.000036360 -0.000135044 17 6 -0.001114900 -0.000117673 -0.001862081 18 1 -0.000092621 -0.000036106 -0.000135275 19 1 -0.000107957 -0.000018592 -0.000220948 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216198 RMS 0.000772880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002747323 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 4.39740 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.916958 -0.000149 0.533635 2 8 0 3.123996 0.000300 -0.188661 3 8 0 1.430889 -0.002299 1.850660 4 6 0 -0.728820 -0.743346 -0.730250 5 6 0 -0.729346 0.744951 -0.729054 6 6 0 -1.868212 1.415962 -0.079386 7 1 0 -1.846351 2.506064 -0.068230 8 6 0 -2.893108 0.727996 0.459324 9 1 0 -3.743918 1.227794 0.920827 10 6 0 -2.892406 -0.729852 0.458485 11 1 0 -3.742670 -1.231001 0.919529 12 6 0 -1.866927 -1.416210 -0.081166 13 1 0 -1.844016 -2.506303 -0.071278 14 6 0 0.255889 -1.476119 -1.280783 15 1 0 0.271582 -2.557056 -1.251669 16 1 0 1.085828 -1.069213 -1.842724 17 6 0 0.255101 1.479309 -1.277935 18 1 0 1.085613 1.073917 -1.840116 19 1 0 0.270017 2.560208 -1.247042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406646 0.000000 3 O 1.403860 2.650556 0.000000 4 C 3.024878 3.961125 3.445952 0.000000 5 C 3.025306 3.961662 3.446725 1.488297 0.000000 6 C 4.087624 5.190200 4.076837 2.526747 1.472868 7 H 4.561341 5.567558 4.551299 3.499401 2.187672 8 C 4.865434 6.095487 4.600662 2.874731 2.468683 9 H 5.805452 7.064414 5.399661 3.962608 3.470286 10 C 4.864986 6.094999 4.599822 2.468679 2.874738 11 H 5.804765 7.063659 5.398372 3.470284 3.962617 12 C 4.086684 5.189158 4.075129 1.472869 2.526750 13 H 4.559786 5.565786 4.548503 2.187676 3.499401 14 C 2.868753 3.405668 3.654956 1.345248 2.491634 15 H 3.525953 3.975716 4.182729 2.135937 3.489732 16 H 2.735098 2.834416 3.859852 2.153308 2.797554 17 C 2.869207 3.406545 3.655919 2.491637 1.345246 18 H 2.734858 2.834601 3.859959 2.797573 2.153312 19 H 3.526847 3.977247 4.184473 3.489730 2.135929 6 7 8 9 10 6 C 0.000000 7 H 1.090378 0.000000 8 C 1.346817 2.129680 0.000000 9 H 2.134035 2.492583 1.089339 0.000000 10 C 2.437785 3.441339 1.457849 2.184310 0.000000 11 H 3.393794 4.305502 2.184311 2.458795 1.089339 12 C 2.832173 3.922349 2.437786 3.393795 1.346818 13 H 3.922348 5.012369 3.441341 4.305506 2.129682 14 C 3.784084 4.663419 4.219274 5.306287 3.673380 15 H 4.662385 5.614388 4.871789 5.930351 4.034119 16 H 4.244032 4.952687 4.935719 6.019958 4.608370 17 C 2.439055 2.633194 3.673385 4.570554 4.219283 18 H 3.455756 3.713090 4.608395 5.565146 4.935766 19 H 2.691606 2.423126 4.034110 4.752542 4.871779 11 12 13 14 15 11 H 0.000000 12 C 2.134035 0.000000 13 H 2.492586 1.090379 0.000000 14 C 4.570550 2.439060 2.633207 0.000000 15 H 4.752551 2.691621 2.423150 1.081443 0.000000 16 H 5.565124 3.455756 3.713116 1.081734 1.796111 17 C 5.306298 3.784084 4.663413 2.955430 4.036484 18 H 6.020017 4.244070 4.952726 2.739339 3.767344 19 H 5.930341 4.662370 5.614364 4.036492 5.117266 16 17 18 19 16 H 0.000000 17 C 2.739354 0.000000 18 H 2.143132 1.081731 0.000000 19 H 3.767371 1.081442 1.796105 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466150 0.6510487 0.6297609 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8183695931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000328 0.000001 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855008492556E-02 A.U. after 12 cycles NFock= 11 Conv=0.41D-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=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-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 16 0.001830355 0.000002169 0.002881719 2 8 0.000434547 -0.000003097 0.000723818 3 8 0.001535325 -0.000004854 0.001643315 4 6 -0.000611811 -0.000011620 -0.000889396 5 6 -0.000612262 0.000013599 -0.000889701 6 6 -0.000263831 0.000000643 -0.000266177 7 1 -0.000024044 -0.000000219 -0.000029586 8 6 0.000141356 0.000009221 0.000461880 9 1 0.000043360 -0.000002285 0.000084556 10 6 0.000141521 -0.000009775 0.000461144 11 1 0.000043357 0.000002152 0.000084426 12 6 -0.000263371 0.000000031 -0.000267016 13 1 -0.000023985 0.000000282 -0.000029738 14 6 -0.001004953 0.000110150 -0.001666597 15 1 -0.000094427 0.000016123 -0.000191189 16 1 -0.000085303 0.000031071 -0.000125694 17 6 -0.001005909 -0.000106967 -0.001668419 18 1 -0.000085400 -0.000030827 -0.000125922 19 1 -0.000094527 -0.000015797 -0.000191423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881719 RMS 0.000704267 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713964 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 4.64172 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.922350 -0.000141 0.542291 2 8 0 3.126657 0.000280 -0.184169 3 8 0 1.440506 -0.002329 1.860738 4 6 0 -0.733845 -0.743362 -0.737577 5 6 0 -0.734375 0.744983 -0.736383 6 6 0 -1.870356 1.416045 -0.081678 7 1 0 -1.848774 2.506147 -0.071323 8 6 0 -2.891958 0.728024 0.463158 9 1 0 -3.740191 1.227750 0.929445 10 6 0 -2.891255 -0.729884 0.462313 11 1 0 -3.738942 -1.230970 0.928134 12 6 0 -1.869067 -1.416287 -0.083465 13 1 0 -1.846433 -2.506380 -0.074385 14 6 0 0.247852 -1.475275 -1.294201 15 1 0 0.262751 -2.556225 -1.269590 16 1 0 1.077786 -1.066024 -1.854363 17 6 0 0.247056 1.478492 -1.291369 18 1 0 1.077561 1.070751 -1.851778 19 1 0 0.261175 2.559410 -1.264985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406449 0.000000 3 O 1.403738 2.650426 0.000000 4 C 3.040692 3.970231 3.468166 0.000000 5 C 3.041118 3.970779 3.468951 1.488345 0.000000 6 C 4.096283 5.194712 4.092258 2.526836 1.472894 7 H 4.569396 5.571985 4.565598 3.499467 2.187668 8 C 4.869707 6.096915 4.610520 2.874751 2.468675 9 H 5.807062 7.064023 5.405555 3.962621 3.470300 10 C 4.869262 6.096420 4.609673 2.468671 2.874759 11 H 5.806379 7.063260 5.404257 3.470298 3.962629 12 C 4.095348 5.193656 4.090535 1.472895 2.526839 13 H 4.567849 5.570190 4.562778 2.187672 3.499468 14 C 2.890097 3.420080 3.680440 1.345086 2.491079 15 H 3.545524 3.989463 4.208140 2.136051 3.489490 16 H 2.755602 2.850337 3.881364 2.152516 2.795273 17 C 2.890549 3.420980 3.681431 2.491081 1.345084 18 H 2.755366 2.850548 3.881495 2.795289 2.152520 19 H 3.546414 3.991028 4.209926 3.489487 2.136044 6 7 8 9 10 6 C 0.000000 7 H 1.090365 0.000000 8 C 1.346808 2.129701 0.000000 9 H 2.134036 2.492648 1.089334 0.000000 10 C 2.437862 3.441429 1.457908 2.184317 0.000000 11 H 3.393821 4.305543 2.184317 2.458721 1.089335 12 C 2.832333 3.922506 2.437863 3.393822 1.346808 13 H 3.922505 5.012529 3.441431 4.305546 2.129703 14 C 3.783748 4.662939 4.219152 5.306170 3.673546 15 H 4.662639 5.614445 4.872463 5.931085 4.035190 16 H 4.242006 4.950191 4.934408 6.018629 4.607956 17 C 2.439403 2.633836 3.673551 4.570889 4.219161 18 H 3.455821 3.714003 4.607979 5.565122 4.934451 19 H 2.692753 2.424778 4.035183 4.753921 4.872456 11 12 13 14 15 11 H 0.000000 12 C 2.134036 0.000000 13 H 2.492651 1.090366 0.000000 14 C 4.570885 2.439407 2.633849 0.000000 15 H 4.753928 2.692767 2.424800 1.081333 0.000000 16 H 5.565102 3.455821 3.714027 1.081691 1.796368 17 C 5.306181 3.783749 4.662934 2.953768 4.034806 18 H 6.018682 4.242040 4.950225 2.735243 3.762687 19 H 5.931078 4.662626 5.614425 4.034813 5.115637 16 17 18 19 16 H 0.000000 17 C 2.735258 0.000000 18 H 2.136777 1.081688 0.000000 19 H 3.762711 1.081332 1.796363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7346814 0.6479940 0.6285682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5091934106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000321 0.000001 -0.000525 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886204346489E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-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 16 0.001592224 0.000002604 0.002597478 2 8 0.000399663 -0.000003183 0.000696270 3 8 0.001499565 -0.000004864 0.001537175 4 6 -0.000580917 -0.000009338 -0.000845809 5 6 -0.000581371 0.000011219 -0.000846137 6 6 -0.000257080 -0.000002233 -0.000270900 7 1 -0.000024532 -0.000000488 -0.000031594 8 6 0.000147380 0.000010134 0.000436018 9 1 0.000043547 -0.000002363 0.000079748 10 6 0.000147551 -0.000010621 0.000435346 11 1 0.000043543 0.000002241 0.000079631 12 6 -0.000256631 0.000002903 -0.000271642 13 1 -0.000024476 0.000000554 -0.000031729 14 6 -0.000911205 0.000095481 -0.001497480 15 1 -0.000083696 0.000013354 -0.000166510 16 1 -0.000078681 0.000025959 -0.000116795 17 6 -0.000912282 -0.000092566 -0.001499311 18 1 -0.000078787 -0.000025728 -0.000117020 19 1 -0.000083814 -0.000013065 -0.000166740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597478 RMS 0.000644124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002805693 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 4.88605 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.927482 -0.000132 0.550795 2 8 0 3.129303 0.000257 -0.179506 3 8 0 1.450672 -0.002363 1.871003 4 6 0 -0.739005 -0.743372 -0.745136 5 6 0 -0.739539 0.745009 -0.743945 6 6 0 -1.872594 1.416121 -0.084195 7 1 0 -1.851415 2.506229 -0.074841 8 6 0 -2.890690 0.728047 0.467082 9 1 0 -3.736226 1.227711 0.938299 10 6 0 -2.889985 -0.729913 0.466231 11 1 0 -3.734975 -1.230944 0.936975 12 6 0 -1.871301 -1.416357 -0.085988 13 1 0 -1.849067 -2.506455 -0.077918 14 6 0 0.239902 -1.474495 -1.307341 15 1 0 0.254177 -2.555434 -1.286623 16 1 0 1.069685 -1.063134 -1.866103 17 6 0 0.239095 1.477738 -1.304526 18 1 0 1.069449 1.067884 -1.863543 19 1 0 0.252587 2.558651 -1.282043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406313 0.000000 3 O 1.403674 2.649981 0.000000 4 C 3.056467 3.979538 3.491125 0.000000 5 C 3.056892 3.980099 3.491925 1.488381 0.000000 6 C 4.104822 5.199301 4.108405 2.526910 1.472914 7 H 4.577481 5.576594 4.580734 3.499522 2.187662 8 C 4.873605 6.098202 4.620813 2.874769 2.468668 9 H 5.808213 7.063400 5.411739 3.962632 3.470314 10 C 4.873163 6.097701 4.619958 2.468665 2.874776 11 H 5.807534 7.062627 5.410430 3.470311 3.962640 12 C 4.103893 5.198229 4.106665 1.472915 2.526914 13 H 4.575943 5.574773 4.577887 2.187666 3.499523 14 C 2.911073 3.434465 3.706077 1.344944 2.490565 15 H 3.564495 4.002951 4.233246 2.136162 3.489254 16 H 2.776182 2.866607 3.903377 2.151784 2.793191 17 C 2.911523 3.435392 3.707102 2.490567 1.344942 18 H 2.775952 2.866846 3.903536 2.793204 2.151787 19 H 3.565380 4.004555 4.235080 3.489252 2.136156 6 7 8 9 10 6 C 0.000000 7 H 1.090354 0.000000 8 C 1.346799 2.129719 0.000000 9 H 2.134037 2.492704 1.089330 0.000000 10 C 2.437932 3.441511 1.457960 2.184322 0.000000 11 H 3.393847 4.305582 2.184322 2.458656 1.089330 12 C 2.832478 3.922652 2.437932 3.393848 1.346800 13 H 3.922651 5.012686 3.441512 4.305585 2.129721 14 C 3.783436 4.662491 4.219049 5.306072 3.673711 15 H 4.662857 5.614478 4.873081 5.931760 4.036184 16 H 4.240155 4.947909 4.933220 6.017427 4.607581 17 C 2.439721 2.634417 3.673715 4.571209 4.219057 18 H 3.455860 3.714800 4.607602 5.565103 4.933258 19 H 2.693810 2.426295 4.036178 4.755202 4.873076 11 12 13 14 15 11 H 0.000000 12 C 2.134037 0.000000 13 H 2.492706 1.090355 0.000000 14 C 4.571205 2.439725 2.634428 0.000000 15 H 4.755207 2.693822 2.426315 1.081232 0.000000 16 H 5.565085 3.455861 3.714821 1.081653 1.796610 17 C 5.306083 3.783436 4.662487 2.952235 4.033240 18 H 6.017475 4.240184 4.947938 2.731520 3.758449 19 H 5.931755 4.662846 5.614460 4.033245 5.114087 16 17 18 19 16 H 0.000000 17 C 2.731535 0.000000 18 H 2.131020 1.081650 0.000000 19 H 3.758471 1.081231 1.796606 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7228592 0.6449541 0.6273652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2003400841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000317 0.000001 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914885490744E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-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=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.59D-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 16 0.001399300 0.000002998 0.002357598 2 8 0.000364274 -0.000003249 0.000658640 3 8 0.001452131 -0.000004875 0.001435909 4 6 -0.000548311 -0.000007650 -0.000798447 5 6 -0.000548767 0.000009432 -0.000798797 6 6 -0.000248107 -0.000004864 -0.000268701 7 1 -0.000024478 -0.000000778 -0.000032277 8 6 0.000149007 0.000010885 0.000406321 9 1 0.000043009 -0.000002412 0.000074312 10 6 0.000149177 -0.000011309 0.000405710 11 1 0.000043006 0.000002302 0.000074206 12 6 -0.000247670 0.000005520 -0.000269348 13 1 -0.000024423 0.000000843 -0.000032396 14 6 -0.000830584 0.000080409 -0.001350652 15 1 -0.000075016 0.000010885 -0.000145977 16 1 -0.000072765 0.000021378 -0.000108593 17 6 -0.000831758 -0.000077731 -0.001352490 18 1 -0.000072879 -0.000021157 -0.000108814 19 1 -0.000075148 -0.000010627 -0.000146204 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357598 RMS 0.000591283 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002997700 at pt 72 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 5.13038 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.932411 -0.000120 0.559191 2 8 0 3.131906 0.000233 -0.174754 3 8 0 1.461308 -0.002400 1.881426 4 6 0 -0.744266 -0.743377 -0.752861 5 6 0 -0.744806 0.745031 -0.751674 6 6 0 -1.874907 1.416188 -0.086886 7 1 0 -1.854229 2.506306 -0.078682 8 6 0 -2.889332 0.728068 0.471039 9 1 0 -3.732080 1.227676 0.947274 10 6 0 -2.888626 -0.729937 0.470182 11 1 0 -3.730828 -1.230922 0.945937 12 6 0 -1.873608 -1.416418 -0.088685 13 1 0 -1.851874 -2.506524 -0.081772 14 6 0 0.232013 -1.473792 -1.320231 15 1 0 0.245787 -2.554705 -1.302889 16 1 0 1.061523 -1.060543 -1.877938 17 6 0 0.231195 1.477061 -1.317435 18 1 0 1.061272 1.065317 -1.875405 19 1 0 0.244180 2.557953 -1.298335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406223 0.000000 3 O 1.403655 2.649299 0.000000 4 C 3.072216 3.988968 3.514694 0.000000 5 C 3.072638 3.989542 3.515509 1.488409 0.000000 6 C 4.113273 5.203923 4.125163 2.526973 1.472930 7 H 4.585597 5.581323 4.596565 3.499568 2.187654 8 C 4.877216 6.099352 4.631505 2.874785 2.468665 9 H 5.809006 7.062568 5.418211 3.962643 3.470328 10 C 4.876777 6.098843 4.630641 2.468662 2.874792 11 H 5.808332 7.061785 5.416889 3.470327 3.962651 12 C 4.112351 5.202833 4.123403 1.472931 2.526976 13 H 4.584072 5.579475 4.593687 2.187657 3.499569 14 C 2.931773 3.448803 3.731859 1.344818 2.490102 15 H 3.583008 4.016226 4.258124 2.136268 3.489035 16 H 2.796881 2.883152 3.925852 2.151108 2.791306 17 C 2.932222 3.449762 3.732920 2.490103 1.344816 18 H 2.796658 2.883425 3.926044 2.791316 2.151109 19 H 3.583890 4.017875 4.260010 3.489033 2.136263 6 7 8 9 10 6 C 0.000000 7 H 1.090345 0.000000 8 C 1.346792 2.129733 0.000000 9 H 2.134038 2.492750 1.089326 0.000000 10 C 2.437992 3.441584 1.458006 2.184326 0.000000 11 H 3.393871 4.305617 2.184327 2.458598 1.089327 12 C 2.832607 3.922784 2.437992 3.393871 1.346792 13 H 3.922784 5.012832 3.441585 4.305620 2.129734 14 C 3.783152 4.662085 4.218961 5.305991 3.673865 15 H 4.663046 5.614497 4.873642 5.932374 4.037091 16 H 4.238477 4.945841 4.932147 6.016344 4.607238 17 C 2.440004 2.634928 3.673870 4.571504 4.218969 18 H 3.455873 3.715483 4.607256 5.565079 4.932181 19 H 2.694767 2.427663 4.037086 4.756369 4.873638 11 12 13 14 15 11 H 0.000000 12 C 2.134038 0.000000 13 H 2.492752 1.090345 0.000000 14 C 4.571500 2.440008 2.634939 0.000000 15 H 4.756373 2.694777 2.427680 1.081139 0.000000 16 H 5.565063 3.455874 3.715502 1.081618 1.796837 17 C 5.306001 3.783153 4.662081 2.950855 4.031819 18 H 6.016386 4.238502 4.945866 2.728180 3.754643 19 H 5.932371 4.663036 5.614482 4.031823 5.112660 16 17 18 19 16 H 0.000000 17 C 2.728195 0.000000 18 H 2.125862 1.081615 0.000000 19 H 3.754664 1.081138 1.796833 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7111539 0.6419286 0.6261491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8920025256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000314 0.000001 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941315729546E-02 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.20D-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 16 0.001244837 0.000003361 0.002155785 2 8 0.000328866 -0.000003305 0.000613924 3 8 0.001396538 -0.000004890 0.001340333 4 6 -0.000515234 -0.000006436 -0.000749171 5 6 -0.000515693 0.000008123 -0.000749547 6 6 -0.000237290 -0.000007059 -0.000261003 7 1 -0.000023941 -0.000001043 -0.000031871 8 6 0.000146752 0.000011408 0.000374148 9 1 0.000041832 -0.000002430 0.000068500 10 6 0.000146918 -0.000011773 0.000373596 11 1 0.000041828 0.000002330 0.000068404 12 6 -0.000236858 0.000007695 -0.000261563 13 1 -0.000023887 0.000001107 -0.000031976 14 6 -0.000761113 0.000066645 -0.001223535 15 1 -0.000067893 0.000008803 -0.000128921 16 1 -0.000067571 0.000017462 -0.000101180 17 6 -0.000762363 -0.000064176 -0.001225375 18 1 -0.000067692 -0.000017251 -0.000101398 19 1 -0.000068038 -0.000008572 -0.000129148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155785 RMS 0.000544707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 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 45 Maximum DWI gradient std dev = 0.003249064 at pt 72 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 = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 5.37473 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.937195 -0.000105 0.567523 2 8 0 3.134436 0.000206 -0.169990 3 8 0 1.472344 -0.002439 1.891983 4 6 0 -0.749601 -0.743379 -0.760696 5 6 0 -0.750146 0.745050 -0.759513 6 6 0 -1.877272 1.416247 -0.089702 7 1 0 -1.857169 2.506376 -0.082739 8 6 0 -2.887916 0.728086 0.474977 9 1 0 -3.727815 1.227644 0.956261 10 6 0 -2.887208 -0.729959 0.474114 11 1 0 -3.726561 -1.230903 0.954911 12 6 0 -1.875969 -1.416470 -0.091508 13 1 0 -1.854806 -2.506587 -0.085842 14 6 0 0.224163 -1.473169 -1.332906 15 1 0 0.237522 -2.554045 -1.318506 16 1 0 1.053284 -1.058233 -1.889874 17 6 0 0.223332 1.476465 -1.330130 18 1 0 1.053018 1.063031 -1.887369 19 1 0 0.235896 2.557324 -1.313981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406169 0.000000 3 O 1.403669 2.648451 0.000000 4 C 3.087960 3.998450 3.538748 0.000000 5 C 3.088379 3.999039 3.539581 1.488430 0.000000 6 C 4.121670 5.208536 4.142424 2.527026 1.472944 7 H 4.593745 5.586110 4.612954 3.499606 2.187645 8 C 4.880628 6.100370 4.642569 2.874802 2.468666 9 H 5.809546 7.061554 5.424974 3.962655 3.470344 10 C 4.880192 6.099853 4.641695 2.468663 2.874808 11 H 5.808879 7.060759 5.423637 3.470343 3.962662 12 C 4.120756 5.207427 4.140643 1.472946 2.527029 13 H 4.592234 5.584231 4.610041 2.187649 3.499607 14 C 2.952291 3.463076 3.757780 1.344706 2.489690 15 H 3.601194 4.029317 4.282840 2.136369 3.488838 16 H 2.817753 2.899912 3.948767 2.150482 2.789607 17 C 2.952739 3.464071 3.758883 2.489691 1.344705 18 H 2.817539 2.900222 3.948996 2.789614 2.150482 19 H 3.602072 4.031017 4.284787 3.488835 2.136364 6 7 8 9 10 6 C 0.000000 7 H 1.090337 0.000000 8 C 1.346784 2.129742 0.000000 9 H 2.134038 2.492789 1.089323 0.000000 10 C 2.438044 3.441647 1.458046 2.184330 0.000000 11 H 3.393890 4.305647 2.184331 2.458547 1.089323 12 C 2.832718 3.922901 2.438044 3.393890 1.346784 13 H 3.922900 5.012964 3.441648 4.305650 2.129744 14 C 3.782897 4.661721 4.218886 5.305922 3.674005 15 H 4.663210 5.614509 4.874148 5.932928 4.037909 16 H 4.236960 4.943977 4.931178 6.015367 4.606917 17 C 2.440251 2.635372 3.674009 4.571768 4.218893 18 H 3.455861 3.716063 4.606933 5.565043 4.931207 19 H 2.695625 2.428883 4.037906 4.757421 4.874145 11 12 13 14 15 11 H 0.000000 12 C 2.134038 0.000000 13 H 2.492790 1.090337 0.000000 14 C 4.571764 2.440254 2.635381 0.000000 15 H 4.757424 2.695635 2.428899 1.081054 0.000000 16 H 5.565029 3.455862 3.716080 1.081586 1.797049 17 C 5.305932 3.782898 4.661717 2.949635 4.030551 18 H 6.015403 4.236981 4.943998 2.725205 3.751250 19 H 5.932925 4.663202 5.614495 4.030555 5.111371 16 17 18 19 16 H 0.000000 17 C 2.725220 0.000000 18 H 2.121266 1.081583 0.000000 19 H 3.751270 1.081053 1.797046 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6995701 0.6389157 0.6249172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5843143301 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000313 0.000001 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965725795544E-02 A.U. after 11 cycles NFock= 10 Conv=0.65D-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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.90D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-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 16 0.001122165 0.000003709 0.001985838 2 8 0.000294031 -0.000003353 0.000564990 3 8 0.001336082 -0.000004918 0.001251057 4 6 -0.000482606 -0.000005599 -0.000699598 5 6 -0.000483068 0.000007195 -0.000700001 6 6 -0.000225135 -0.000008748 -0.000249393 7 1 -0.000023017 -0.000001254 -0.000030650 8 6 0.000141313 0.000011668 0.000340855 9 1 0.000040129 -0.000002417 0.000062550 10 6 0.000141479 -0.000011982 0.000340362 11 1 0.000040125 0.000002328 0.000062465 12 6 -0.000224702 0.000009359 -0.000249872 13 1 -0.000022965 0.000001315 -0.000030739 14 6 -0.000701090 0.000054864 -0.001113506 15 1 -0.000061973 0.000007109 -0.000114735 16 1 -0.000063055 0.000014213 -0.000094549 17 6 -0.000702401 -0.000052579 -0.001115348 18 1 -0.000063183 -0.000014009 -0.000094764 19 1 -0.000062128 -0.000006901 -0.000114961 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985838 RMS 0.000503529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003517942 at pt 72 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 5.61907 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.941890 -0.000088 0.575832 2 8 0 3.136872 0.000176 -0.165281 3 8 0 1.483721 -0.002483 1.902657 4 6 0 -0.754987 -0.743379 -0.768591 5 6 0 -0.755537 0.745067 -0.767412 6 6 0 -1.879673 1.416298 -0.092600 7 1 0 -1.860188 2.506438 -0.086917 8 6 0 -2.886471 0.728102 0.478846 9 1 0 -3.723488 1.227615 0.965165 10 6 0 -2.885762 -0.729979 0.477979 11 1 0 -3.722232 -1.230887 0.963803 12 6 0 -1.878365 -1.416513 -0.094411 13 1 0 -1.857817 -2.506641 -0.090033 14 6 0 0.216332 -1.472622 -1.345400 15 1 0 0.229336 -2.553454 -1.333581 16 1 0 1.044953 -1.056176 -1.901928 17 6 0 0.215486 1.475943 -1.342646 18 1 0 1.044669 1.061000 -1.899453 19 1 0 0.227689 2.556764 -1.329086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406140 0.000000 3 O 1.403705 2.647505 0.000000 4 C 3.103723 4.007919 3.563187 0.000000 5 C 3.104139 4.008525 3.564039 1.488446 0.000000 6 C 4.130048 5.213099 4.160097 2.527071 1.472957 7 H 4.601924 5.590894 4.629775 3.499637 2.187637 8 C 4.883927 6.101265 4.653984 2.874819 2.468669 9 H 5.809934 7.060385 5.432039 3.962667 3.470361 10 C 4.883496 6.100739 4.653099 2.468667 2.874824 11 H 5.809274 7.059578 5.430687 3.470360 3.962673 12 C 4.129144 5.211969 4.158290 1.472959 2.527074 13 H 4.600430 5.588981 4.626823 2.187640 3.499638 14 C 2.972715 3.477264 3.783841 1.344606 2.489326 15 H 3.619168 4.042242 4.307455 2.136464 3.488662 16 H 2.838858 2.916838 3.972109 2.149902 2.788076 17 C 2.973163 3.478299 3.784990 2.489327 1.344604 18 H 2.838653 2.917192 3.972380 2.788081 2.149901 19 H 3.620041 4.043999 4.309469 3.488660 2.136459 6 7 8 9 10 6 C 0.000000 7 H 1.090329 0.000000 8 C 1.346777 2.129748 0.000000 9 H 2.134039 2.492820 1.089319 0.000000 10 C 2.438089 3.441701 1.458081 2.184333 0.000000 11 H 3.393906 4.305673 2.184334 2.458503 1.089319 12 C 2.832812 3.923001 2.438089 3.393906 1.346777 13 H 3.923000 5.013080 3.441702 4.305675 2.129750 14 C 3.782671 4.661398 4.218821 5.305862 3.674128 15 H 4.663356 5.614516 4.874603 5.933425 4.038644 16 H 4.235591 4.942300 4.930297 6.014479 4.606612 17 C 2.440464 2.635754 3.674132 4.571999 4.218827 18 H 3.455826 3.716554 4.606626 5.564991 4.930322 19 H 2.696393 2.429968 4.038641 4.758363 4.874601 11 12 13 14 15 11 H 0.000000 12 C 2.134038 0.000000 13 H 2.492822 1.090330 0.000000 14 C 4.571995 2.440467 2.635762 0.000000 15 H 4.758366 2.696401 2.429982 1.080976 0.000000 16 H 5.564979 3.455828 3.716569 1.081555 1.797246 17 C 5.305870 3.782672 4.661395 2.948566 4.029432 18 H 6.014510 4.235608 4.942317 2.722564 3.748235 19 H 5.933423 4.663348 5.614504 4.029435 5.110221 16 17 18 19 16 H 0.000000 17 C 2.722580 0.000000 18 H 2.117178 1.081553 0.000000 19 H 3.748254 1.080974 1.797244 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6881118 0.6359125 0.6236667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2773550211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000314 0.000001 -0.000491 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988320852770E-02 A.U. after 11 cycles NFock= 10 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=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-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 16 0.001024986 0.000004042 0.001842000 2 8 0.000260442 -0.000003401 0.000514415 3 8 0.001273708 -0.000004954 0.001168521 4 6 -0.000451142 -0.000005035 -0.000651107 5 6 -0.000451598 0.000006542 -0.000651524 6 6 -0.000212139 -0.000009937 -0.000235324 7 1 -0.000021826 -0.000001398 -0.000028885 8 6 0.000133428 0.000011648 0.000307627 9 1 0.000038040 -0.000002375 0.000056680 10 6 0.000133594 -0.000011912 0.000307192 11 1 0.000038035 0.000002293 0.000056602 12 6 -0.000211709 0.000010522 -0.000235721 13 1 -0.000021773 0.000001457 -0.000028966 14 6 -0.000649039 0.000045145 -0.001018072 15 1 -0.000057001 0.000005758 -0.000102893 16 1 -0.000059154 0.000011556 -0.000088646 17 6 -0.000650406 -0.000043021 -0.001019923 18 1 -0.000059285 -0.000011362 -0.000088859 19 1 -0.000057162 -0.000005568 -0.000103117 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842000 RMS 0.000467043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 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 45 Maximum DWI gradient std dev = 0.003772056 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 5.86342 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.946543 -0.000068 0.584154 2 8 0 3.139190 0.000144 -0.160685 3 8 0 1.495388 -0.002530 1.913432 4 6 0 -0.760404 -0.743376 -0.776504 5 6 0 -0.760962 0.745082 -0.775331 6 6 0 -1.882093 1.416341 -0.095540 7 1 0 -1.863245 2.506492 -0.091133 8 6 0 -2.885028 0.728115 0.482608 9 1 0 -3.719151 1.227589 0.973905 10 6 0 -2.884316 -0.729996 0.481736 11 1 0 -3.717893 -1.230873 0.972530 12 6 0 -1.880779 -1.416549 -0.097356 13 1 0 -1.860866 -2.506686 -0.094260 14 6 0 0.208501 -1.472143 -1.357745 15 1 0 0.221192 -2.552929 -1.348205 16 1 0 1.036510 -1.054346 -1.914115 17 6 0 0.207639 1.475491 -1.355014 18 1 0 1.036207 1.059196 -1.911672 19 1 0 0.219520 2.556269 -1.343745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406127 0.000000 3 O 1.403754 2.646517 0.000000 4 C 3.119529 4.017324 3.587925 0.000000 5 C 3.119940 4.017948 3.588799 1.488458 0.000000 6 C 4.138436 5.217580 4.178103 2.527108 1.472970 7 H 4.610135 5.595621 4.646923 3.499662 2.187629 8 C 4.887191 6.102046 4.665741 2.874835 2.468675 9 H 5.810261 7.059090 5.439423 3.962678 3.470378 10 C 4.886766 6.101511 4.664844 2.468673 2.874840 11 H 5.809608 7.058270 5.438053 3.470376 3.962683 12 C 4.137544 5.216428 4.176269 1.472971 2.527111 13 H 4.608660 5.593673 4.643928 2.187632 3.499663 14 C 2.993120 3.491349 3.810044 1.344515 2.489006 15 H 3.637025 4.055009 4.332019 2.136553 3.488508 16 H 2.860246 2.933893 3.995872 2.149363 2.786696 17 C 2.993566 3.492430 3.811244 2.489006 1.344514 18 H 2.860053 2.934294 3.996189 2.786698 2.149362 19 H 3.637892 4.056831 4.334107 3.488505 2.136548 6 7 8 9 10 6 C 0.000000 7 H 1.090323 0.000000 8 C 1.346769 2.129752 0.000000 9 H 2.134038 2.492846 1.089315 0.000000 10 C 2.438126 3.441746 1.458111 2.184335 0.000000 11 H 3.393918 4.305693 2.184336 2.458463 1.089315 12 C 2.832891 3.923085 2.438126 3.393917 1.346769 13 H 3.923085 5.013180 3.441747 4.305695 2.129753 14 C 3.782471 4.661113 4.218763 5.305808 3.674233 15 H 4.663484 5.614522 4.875011 5.933870 4.039301 16 H 4.234354 4.940790 4.929494 6.013667 4.606319 17 C 2.440646 2.636080 3.674236 4.572198 4.218768 18 H 3.455773 3.716968 4.606330 5.564920 4.929514 19 H 2.697078 2.430931 4.039298 4.759203 4.875009 11 12 13 14 15 11 H 0.000000 12 C 2.134038 0.000000 13 H 2.492847 1.090323 0.000000 14 C 4.572195 2.440648 2.636087 0.000000 15 H 4.759206 2.697085 2.430943 1.080903 0.000000 16 H 5.564910 3.455775 3.716982 1.081527 1.797429 17 C 5.305815 3.782471 4.661110 2.947636 4.028449 18 H 6.013693 4.234367 4.940803 2.720222 3.745557 19 H 5.933868 4.663478 5.614511 4.028451 5.109200 16 17 18 19 16 H 0.000000 17 C 2.720238 0.000000 18 H 2.113543 1.081524 0.000000 19 H 3.745575 1.080902 1.797427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6767830 0.6329159 0.6223948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9711682532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000316 0.000001 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100928648234E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-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 16 0.000947785 0.000004366 0.001719282 2 8 0.000228599 -0.000003456 0.000464474 3 8 0.001211933 -0.000004994 0.001092818 4 6 -0.000421319 -0.000004693 -0.000604773 5 6 -0.000421778 0.000006120 -0.000605201 6 6 -0.000198892 -0.000010684 -0.000220094 7 1 -0.000020462 -0.000001474 -0.000026816 8 6 0.000123897 0.000011400 0.000275484 9 1 0.000035695 -0.000002308 0.000051051 10 6 0.000124059 -0.000011623 0.000275093 11 1 0.000035691 0.000002235 0.000050985 12 6 -0.000198468 0.000011241 -0.000220415 13 1 -0.000020406 0.000001530 -0.000026882 14 6 -0.000603747 0.000037295 -0.000935035 15 1 -0.000052776 0.000004691 -0.000092940 16 1 -0.000055784 0.000009401 -0.000083376 17 6 -0.000605160 -0.000035311 -0.000936900 18 1 -0.000055920 -0.000009220 -0.000083589 19 1 -0.000052946 -0.000004514 -0.000093166 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719282 RMS 0.000434688 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 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 = 0.003993005 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.10777 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.951194 -0.000045 0.592518 2 8 0 3.141377 0.000109 -0.156245 3 8 0 1.507308 -0.002581 1.924297 4 6 0 -0.765840 -0.743371 -0.784402 5 6 0 -0.766404 0.745095 -0.783234 6 6 0 -1.884521 1.416377 -0.098493 7 1 0 -1.866308 2.506537 -0.095321 8 6 0 -2.883610 0.728127 0.486230 9 1 0 -3.714851 1.227565 0.982414 10 6 0 -2.882896 -0.730011 0.485353 11 1 0 -3.713591 -1.230861 0.981028 12 6 0 -1.883201 -1.416577 -0.100313 13 1 0 -1.863919 -2.506723 -0.098458 14 6 0 0.200657 -1.471726 -1.369964 15 1 0 0.213063 -2.552464 -1.362454 16 1 0 1.027941 -1.052715 -1.926447 17 6 0 0.199776 1.475101 -1.367259 18 1 0 1.027616 1.057592 -1.924039 19 1 0 0.211365 2.555833 -1.358030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406123 0.000000 3 O 1.403808 2.645532 0.000000 4 C 3.135397 4.026622 3.612896 0.000000 5 C 3.135804 4.027266 3.613795 1.488467 0.000000 6 C 4.146861 5.221953 4.196382 2.527139 1.472982 7 H 4.618376 5.600250 4.664313 3.499681 2.187623 8 C 4.890486 6.102725 4.677834 2.874850 2.468681 9 H 5.810603 7.057694 5.447141 3.962688 3.470393 10 C 4.890067 6.102178 4.676923 2.468680 2.874854 11 H 5.809960 7.056859 5.445752 3.470393 3.962693 12 C 4.145981 5.220776 4.194518 1.472983 2.527141 13 H 4.616922 5.598262 4.661270 2.187626 3.499683 14 C 3.013562 3.505317 3.836388 1.344433 2.488725 15 H 3.654840 4.067627 4.356570 2.136636 3.488373 16 H 2.881960 2.951045 4.020050 2.148862 2.785450 17 C 3.014008 3.506447 3.837646 2.488725 1.344432 18 H 2.881779 2.951500 4.020418 2.785449 2.148860 19 H 3.655702 4.069519 4.358741 3.488370 2.136631 6 7 8 9 10 6 C 0.000000 7 H 1.090317 0.000000 8 C 1.346762 2.129753 0.000000 9 H 2.134038 2.492868 1.089311 0.000000 10 C 2.438157 3.441784 1.458139 2.184336 0.000000 11 H 3.393926 4.305709 2.184337 2.458427 1.089311 12 C 2.832955 3.923154 2.438157 3.393925 1.346762 13 H 3.923154 5.013262 3.441785 4.305710 2.129754 14 C 3.782293 4.660862 4.218709 5.305757 3.674321 15 H 4.663599 5.614526 4.875376 5.934268 4.039887 16 H 4.233233 4.939431 4.928756 6.012921 4.606035 17 C 2.440801 2.636359 3.674324 4.572367 4.218714 18 H 3.455704 3.717317 4.606043 5.564832 4.928772 19 H 2.697689 2.431787 4.039885 4.759952 4.875374 11 12 13 14 15 11 H 0.000000 12 C 2.134038 0.000000 13 H 2.492869 1.090318 0.000000 14 C 4.572364 2.440802 2.636365 0.000000 15 H 4.759953 2.697696 2.431797 1.080835 0.000000 16 H 5.564824 3.455706 3.717329 1.081500 1.797598 17 C 5.305763 3.782294 4.660860 2.946828 4.027589 18 H 6.012942 4.233243 4.939440 2.718145 3.743178 19 H 5.934266 4.663593 5.614517 4.027591 5.108299 16 17 18 19 16 H 0.000000 17 C 2.718161 0.000000 18 H 2.110309 1.081498 0.000000 19 H 3.743196 1.080834 1.797598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6655886 0.6299231 0.6210988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6657881604 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000319 0.000001 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102879265757E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-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=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.75D-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 16 0.000885779 0.000004698 0.001613434 2 8 0.000199034 -0.000003517 0.000416935 3 8 0.001152698 -0.000005055 0.001023970 4 6 -0.000393498 -0.000004511 -0.000561314 5 6 -0.000393957 0.000005868 -0.000561773 6 6 -0.000185905 -0.000011065 -0.000204797 7 1 -0.000019029 -0.000001491 -0.000024639 8 6 0.000113443 0.000010966 0.000245225 9 1 0.000033220 -0.000002220 0.000045786 10 6 0.000113603 -0.000011151 0.000244887 11 1 0.000033217 0.000002155 0.000045726 12 6 -0.000185472 0.000011594 -0.000205050 13 1 -0.000018974 0.000001543 -0.000024693 14 6 -0.000564180 0.000031027 -0.000862539 15 1 -0.000049151 0.000003845 -0.000084503 16 1 -0.000052864 0.000007659 -0.000078649 17 6 -0.000565631 -0.000029176 -0.000864415 18 1 -0.000053006 -0.000007481 -0.000078861 19 1 -0.000049326 -0.000003687 -0.000084730 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613434 RMS 0.000405997 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 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 68 Maximum DWI gradient std dev = 0.004167089 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.35212 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.955873 -0.000019 0.600941 2 8 0 3.143422 0.000070 -0.151990 3 8 0 1.519454 -0.002637 1.935242 4 6 0 -0.771282 -0.743365 -0.792259 5 6 0 -0.771854 0.745107 -0.791098 6 6 0 -1.886947 1.416407 -0.101436 7 1 0 -1.869349 2.506575 -0.099432 8 6 0 -2.882238 0.728138 0.489688 9 1 0 -3.710625 1.227543 0.990646 10 6 0 -2.881522 -0.730024 0.488806 11 1 0 -3.709363 -1.230850 0.989249 12 6 0 -1.885620 -1.416599 -0.103260 13 1 0 -1.866951 -2.506751 -0.102578 14 6 0 0.192790 -1.471363 -1.382074 15 1 0 0.204932 -2.552052 -1.376383 16 1 0 1.019235 -1.051261 -1.938931 17 6 0 0.191889 1.474765 -1.379397 18 1 0 1.018887 1.056166 -1.936560 19 1 0 0.203203 2.555451 -1.371998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406121 0.000000 3 O 1.403862 2.644583 0.000000 4 C 3.151340 4.035783 3.638050 0.000000 5 C 3.151742 4.036449 3.638975 1.488472 0.000000 6 C 4.155341 5.226200 4.214891 2.527164 1.472994 7 H 4.626646 5.604748 4.681883 3.499696 2.187617 8 C 4.893864 6.103311 4.690262 2.874864 2.468689 9 H 5.811022 7.056221 5.455211 3.962697 3.470408 10 C 4.893452 6.102754 4.689335 2.468688 2.874868 11 H 5.810389 7.055370 5.453800 3.470408 3.962701 12 C 4.154476 5.224996 4.212993 1.472995 2.527167 13 H 4.625217 5.602716 4.678786 2.187620 3.499697 14 C 3.034084 3.519155 3.862872 1.344358 2.488479 15 H 3.672666 4.080097 4.381135 2.136713 3.488255 16 H 2.904023 2.968269 4.044632 2.148397 2.784323 17 C 3.034529 3.520341 3.864192 2.488479 1.344357 18 H 2.903856 2.968783 4.045056 2.784321 2.148393 19 H 3.673522 4.082067 4.383397 3.488252 2.136709 6 7 8 9 10 6 C 0.000000 7 H 1.090311 0.000000 8 C 1.346754 2.129752 0.000000 9 H 2.134037 2.492887 1.089307 0.000000 10 C 2.438183 3.441815 1.458163 2.184337 0.000000 11 H 3.393931 4.305719 2.184337 2.458394 1.089307 12 C 2.833007 3.923210 2.438182 3.393930 1.346754 13 H 3.923210 5.013328 3.441816 4.305720 2.129753 14 C 3.782136 4.660642 4.218660 5.305708 3.674394 15 H 4.663702 5.614530 4.875703 5.934623 4.040410 16 H 4.232218 4.938206 4.928077 6.012233 4.605758 17 C 2.440931 2.636597 3.674396 4.572509 4.218665 18 H 3.455622 3.717612 4.605764 5.564727 4.928090 19 H 2.698235 2.432547 4.040408 4.760617 4.875702 11 12 13 14 15 11 H 0.000000 12 C 2.134037 0.000000 13 H 2.492888 1.090312 0.000000 14 C 4.572506 2.440933 2.636602 0.000000 15 H 4.760618 2.698240 2.432556 1.080772 0.000000 16 H 5.564721 3.455625 3.717622 1.081475 1.797755 17 C 5.305714 3.782136 4.660639 2.946130 4.026839 18 H 6.012250 4.232224 4.938212 2.716302 3.741064 19 H 5.934621 4.663696 5.614522 4.026840 5.107505 16 17 18 19 16 H 0.000000 17 C 2.716319 0.000000 18 H 2.107429 1.081472 0.000000 19 H 3.741082 1.080770 1.797756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6545346 0.6269319 0.6197764 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3612552119 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000323 0.000001 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104699586387E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.28D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000835176 0.000005049 0.001521157 2 8 0.000172034 -0.000003593 0.000373069 3 8 0.001097382 -0.000005136 0.000961711 4 6 -0.000367926 -0.000004441 -0.000521303 5 6 -0.000368384 0.000005727 -0.000521784 6 6 -0.000173541 -0.000011162 -0.000190113 7 1 -0.000017610 -0.000001464 -0.000022497 8 6 0.000102662 0.000010402 0.000217333 9 1 0.000030732 -0.000002119 0.000040970 10 6 0.000102823 -0.000010553 0.000217040 11 1 0.000030730 0.000002061 0.000040918 12 6 -0.000173101 0.000011667 -0.000190299 13 1 -0.000017553 0.000001512 -0.000022542 14 6 -0.000529462 0.000026055 -0.000798984 15 1 -0.000046013 0.000003177 -0.000077300 16 1 -0.000050328 0.000006244 -0.000074380 17 6 -0.000530952 -0.000024320 -0.000800875 18 1 -0.000050473 -0.000006075 -0.000074591 19 1 -0.000046194 -0.000003029 -0.000077529 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521157 RMS 0.000380572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 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 68 Maximum DWI gradient std dev = 0.004295493 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.59647 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.960600 0.000012 0.609433 2 8 0 3.145319 0.000028 -0.147939 3 8 0 1.531806 -0.002697 1.946259 4 6 0 -0.776723 -0.743357 -0.800058 5 6 0 -0.777303 0.745117 -0.798904 6 6 0 -1.889366 1.416432 -0.104355 7 1 0 -1.872353 2.506605 -0.103436 8 6 0 -2.880930 0.728147 0.492966 9 1 0 -3.706502 1.227522 0.998570 10 6 0 -2.880212 -0.730036 0.492080 11 1 0 -3.705237 -1.230841 0.997161 12 6 0 -1.888032 -1.416616 -0.106182 13 1 0 -1.869943 -2.506773 -0.106590 14 6 0 0.184894 -1.471048 -1.394086 15 1 0 0.196785 -2.551688 -1.390033 16 1 0 1.010389 -1.049964 -1.951565 17 6 0 0.183971 1.474477 -1.391439 18 1 0 1.010015 1.054898 -1.949234 19 1 0 0.195023 2.555116 -1.385691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406120 0.000000 3 O 1.403913 2.643689 0.000000 4 C 3.167365 4.044786 3.663351 0.000000 5 C 3.167760 4.045476 3.664305 1.488474 0.000000 6 C 4.163889 5.230311 4.233600 2.527185 1.473006 7 H 4.634945 5.609095 4.699590 3.499705 2.187613 8 C 4.897362 6.103818 4.703025 2.874878 2.468697 9 H 5.811562 7.054692 5.463646 3.962705 3.470423 10 C 4.896958 6.103248 4.702080 2.468696 2.874882 11 H 5.810941 7.053823 5.462211 3.470422 3.962709 12 C 4.163041 5.229077 4.231663 1.473007 2.527187 13 H 4.633543 5.607015 4.696433 2.187616 3.499707 14 C 3.054707 3.532855 3.889490 1.344289 2.488263 15 H 3.690539 4.092420 4.405732 2.136785 3.488152 16 H 2.926442 2.985545 4.069604 2.147964 2.783305 17 C 3.055151 3.534102 3.890878 2.488263 1.344288 18 H 2.926290 2.986124 4.070091 2.783300 2.147959 19 H 3.691387 4.094478 4.408093 3.488149 2.136781 6 7 8 9 10 6 C 0.000000 7 H 1.090306 0.000000 8 C 1.346747 2.129750 0.000000 9 H 2.134037 2.492904 1.089302 0.000000 10 C 2.438203 3.441840 1.458184 2.184336 0.000000 11 H 3.393933 4.305726 2.184337 2.458364 1.089302 12 C 2.833048 3.923253 2.438203 3.393932 1.346747 13 H 3.923253 5.013379 3.441841 4.305727 2.129751 14 C 3.781997 4.660447 4.218615 5.305662 3.674452 15 H 4.663793 5.614534 4.875996 5.934939 4.040875 16 H 4.231297 4.937101 4.927452 6.011597 4.605489 17 C 2.441041 2.636799 3.674454 4.572626 4.218618 18 H 3.455531 3.717859 4.605493 5.564610 4.927461 19 H 2.698722 2.433224 4.040873 4.761208 4.875994 11 12 13 14 15 11 H 0.000000 12 C 2.134037 0.000000 13 H 2.492904 1.090307 0.000000 14 C 4.572624 2.441042 2.636803 0.000000 15 H 4.761209 2.698727 2.433230 1.080713 0.000000 16 H 5.564606 3.455535 3.717868 1.081451 1.797900 17 C 5.305667 3.781997 4.660445 2.945527 4.026186 18 H 6.011610 4.231300 4.937104 2.714667 3.739186 19 H 5.934938 4.663788 5.614526 4.026186 5.106806 16 17 18 19 16 H 0.000000 17 C 2.714684 0.000000 18 H 2.104863 1.081449 0.000000 19 H 3.739203 1.080711 1.797901 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6436284 0.6239408 0.6184255 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0576266092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000328 0.000001 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106403988815E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.37D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.61D-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 16 0.000793034 0.000005424 0.001439870 2 8 0.000147757 -0.000003688 0.000333637 3 8 0.001046790 -0.000005241 0.000905684 4 6 -0.000344709 -0.000004438 -0.000484977 5 6 -0.000345169 0.000005663 -0.000485480 6 6 -0.000162091 -0.000011054 -0.000176541 7 1 -0.000016261 -0.000001409 -0.000020486 8 6 0.000092048 0.000009754 0.000192103 9 1 0.000028322 -0.000002011 0.000036644 10 6 0.000092208 -0.000009876 0.000191854 11 1 0.000028321 0.000001959 0.000036598 12 6 -0.000161644 0.000011535 -0.000176666 13 1 -0.000016203 0.000001454 -0.000020520 14 6 -0.000498891 0.000022116 -0.000743082 15 1 -0.000043273 0.000002645 -0.000071108 16 1 -0.000048106 0.000005098 -0.000070495 17 6 -0.000500418 -0.000020488 -0.000744992 18 1 -0.000048255 -0.000004936 -0.000070706 19 1 -0.000043460 -0.000002509 -0.000071339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439870 RMS 0.000358061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 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 68 Maximum DWI gradient std dev = 0.004382075 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 6.84082 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.965386 0.000047 0.617999 2 8 0 3.147069 -0.000018 -0.144095 3 8 0 1.544355 -0.002763 1.957338 4 6 0 -0.782159 -0.743347 -0.807786 5 6 0 -0.782748 0.745126 -0.806641 6 6 0 -1.891777 1.416451 -0.107243 7 1 0 -1.875309 2.506628 -0.107316 8 6 0 -2.879698 0.728156 0.496057 9 1 0 -3.702502 1.227503 1.006169 10 6 0 -2.878976 -0.730047 0.495168 11 1 0 -3.701234 -1.230832 1.004750 12 6 0 -1.890435 -1.416627 -0.109071 13 1 0 -1.872887 -2.506787 -0.110476 14 6 0 0.176969 -1.470775 -1.406006 15 1 0 0.188619 -2.551367 -1.403432 16 1 0 1.001402 -1.048806 -1.964342 17 6 0 0.176021 1.474231 -1.403391 18 1 0 1.001001 1.053769 -1.962053 19 1 0 0.186821 2.554824 -1.399136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406116 0.000000 3 O 1.403960 2.642862 0.000000 4 C 3.183474 4.053623 3.688773 0.000000 5 C 3.183862 4.054339 3.689759 1.488474 0.000000 6 C 4.172515 5.234282 4.252489 2.527200 1.473017 7 H 4.643271 5.613280 4.717409 3.499711 2.187610 8 C 4.901005 6.104257 4.716124 2.874891 2.468706 9 H 5.812252 7.053123 5.472457 3.962712 3.470437 10 C 4.900609 6.103673 4.715161 2.468706 2.874894 11 H 5.811646 7.052234 5.470995 3.470437 3.962716 12 C 4.171684 5.233016 4.250510 1.473019 2.527202 13 H 4.641900 5.611148 4.714184 2.187613 3.499713 14 C 3.075443 3.546412 3.916234 1.344226 2.488074 15 H 3.708476 4.104600 4.430370 2.136852 3.488062 16 H 2.949211 3.002856 4.094946 2.147561 2.782383 17 C 3.075884 3.547727 3.917697 2.488073 1.344226 18 H 2.949074 3.003506 4.095500 2.782376 2.147556 19 H 3.709314 4.106752 4.432840 3.488058 2.136848 6 7 8 9 10 6 C 0.000000 7 H 1.090301 0.000000 8 C 1.346740 2.129746 0.000000 9 H 2.134037 2.492918 1.089297 0.000000 10 C 2.438220 3.441860 1.458203 2.184335 0.000000 11 H 3.393932 4.305729 2.184336 2.458336 1.089297 12 C 2.833079 3.923285 2.438219 3.393931 1.346740 13 H 3.923285 5.013417 3.441861 4.305730 2.129748 14 C 3.781874 4.660277 4.218572 5.305618 3.674498 15 H 4.663875 5.614537 4.876258 5.935221 4.041290 16 H 4.230461 4.936105 4.926875 6.011009 4.605229 17 C 2.441132 2.636970 3.674500 4.572723 4.218575 18 H 3.455433 3.718065 4.605231 5.564482 4.926881 19 H 2.699157 2.433825 4.041288 4.761733 4.876256 11 12 13 14 15 11 H 0.000000 12 C 2.134036 0.000000 13 H 2.492919 1.090302 0.000000 14 C 4.572721 2.441133 2.636973 0.000000 15 H 4.761734 2.699161 2.433830 1.080657 0.000000 16 H 5.564480 3.455437 3.718073 1.081429 1.798034 17 C 5.305622 3.781874 4.660275 2.945008 4.025618 18 H 6.011018 4.230461 4.936105 2.713216 3.737516 19 H 5.935220 4.663870 5.614530 4.025617 5.106193 16 17 18 19 16 H 0.000000 17 C 2.713234 0.000000 18 H 2.102577 1.081426 0.000000 19 H 3.737533 1.080655 1.798035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6328775 0.6209490 0.6170444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7549793180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000333 0.000001 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108005585114E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-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 16 0.000757169 0.000005827 0.001367709 2 8 0.000126212 -0.000003801 0.000298942 3 8 0.001001245 -0.000005368 0.000855368 4 6 -0.000323849 -0.000004477 -0.000452364 5 6 -0.000324308 0.000005648 -0.000452890 6 6 -0.000151727 -0.000010808 -0.000164328 7 1 -0.000015023 -0.000001336 -0.000018669 8 6 0.000081966 0.000009089 0.000169636 9 1 0.000026048 -0.000001901 0.000032807 10 6 0.000082127 -0.000009184 0.000169426 11 1 0.000026047 0.000001854 0.000032767 12 6 -0.000151271 0.000011266 -0.000164396 13 1 -0.000014963 0.000001378 -0.000018695 14 6 -0.000471865 0.000019009 -0.000693796 15 1 -0.000040864 0.000002217 -0.000065739 16 1 -0.000046152 0.000004164 -0.000066934 17 6 -0.000473430 -0.000017478 -0.000695727 18 1 -0.000046307 -0.000004009 -0.000067146 19 1 -0.000041055 -0.000002092 -0.000065972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367709 RMS 0.000338143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 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 35 Maximum DWI gradient std dev = 0.004438405 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.08517 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.970236 0.000087 0.626636 2 8 0 3.148675 -0.000069 -0.140454 3 8 0 1.557092 -0.002835 1.968472 4 6 0 -0.787588 -0.743336 -0.815438 5 6 0 -0.788185 0.745134 -0.814302 6 6 0 -1.894178 1.416466 -0.110095 7 1 0 -1.878214 2.506646 -0.111068 8 6 0 -2.878547 0.728163 0.498961 9 1 0 -3.698636 1.227485 1.013440 10 6 0 -2.877823 -0.730056 0.498068 11 1 0 -3.697365 -1.230825 1.012012 12 6 0 -1.892829 -1.416634 -0.111924 13 1 0 -1.875779 -2.506796 -0.114233 14 6 0 0.169014 -1.470538 -1.417834 15 1 0 0.180432 -2.551083 -1.416599 16 1 0 0.992282 -1.047773 -1.977246 17 6 0 0.168040 1.474022 -1.415254 18 1 0 0.991850 1.052765 -1.975002 19 1 0 0.178595 2.554569 -1.412353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406110 0.000000 3 O 1.404002 2.642104 0.000000 4 C 3.199664 4.062292 3.714300 0.000000 5 C 3.200045 4.063037 3.715321 1.488471 0.000000 6 C 4.181221 5.238117 4.271548 2.527212 1.473029 7 H 4.651625 5.617303 4.735326 3.499713 2.187607 8 C 4.904804 6.104636 4.729558 2.874903 2.468716 9 H 5.813109 7.051527 5.481647 3.962718 3.470451 10 C 4.904418 6.104037 4.728574 2.468716 2.874906 11 H 5.812518 7.050618 5.480155 3.470450 3.962722 12 C 4.180412 5.236815 4.269523 1.473031 2.527214 13 H 4.650288 5.615114 4.732027 2.187610 3.499715 14 C 3.096288 3.559826 3.943093 1.344169 2.487908 15 H 3.726484 4.116636 4.455050 2.136914 3.487983 16 H 2.972307 3.020186 4.120631 2.147187 2.781549 17 C 3.096726 3.561214 3.944639 2.487907 1.344168 18 H 2.972186 3.020914 4.121259 2.781540 2.147181 19 H 3.727310 4.118893 4.457639 3.487979 2.136910 6 7 8 9 10 6 C 0.000000 7 H 1.090297 0.000000 8 C 1.346734 2.129742 0.000000 9 H 2.134037 2.492931 1.089292 0.000000 10 C 2.438232 3.441875 1.458220 2.184333 0.000000 11 H 3.393930 4.305729 2.184335 2.458311 1.089292 12 C 2.833101 3.923307 2.438232 3.393928 1.346734 13 H 3.923307 5.013443 3.441876 4.305730 2.129743 14 C 3.781764 4.660126 4.218533 5.305577 3.674535 15 H 4.663947 5.614539 4.876492 5.935472 4.041659 16 H 4.229702 4.935206 4.926344 6.010467 4.604979 17 C 2.441208 2.637114 3.674536 4.572802 4.218535 18 H 3.455332 3.718237 4.604979 5.564348 4.926347 19 H 2.699545 2.434359 4.041658 4.762200 4.876491 11 12 13 14 15 11 H 0.000000 12 C 2.134036 0.000000 13 H 2.492931 1.090298 0.000000 14 C 4.572800 2.441209 2.637116 0.000000 15 H 4.762199 2.699548 2.434363 1.080605 0.000000 16 H 5.564347 3.455336 3.718244 1.081408 1.798156 17 C 5.305580 3.781764 4.660125 2.944562 4.025124 18 H 6.010472 4.229700 4.935203 2.711928 3.736031 19 H 5.935472 4.663943 5.614533 4.025123 5.105654 16 17 18 19 16 H 0.000000 17 C 2.711947 0.000000 18 H 2.100539 1.081405 0.000000 19 H 3.736048 1.080603 1.798159 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6222898 0.6179564 0.6156318 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4534050720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000338 0.000001 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109516201935E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-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 16 0.000726020 0.000006267 0.001303232 2 8 0.000107285 -0.000003938 0.000268930 3 8 0.000960669 -0.000005521 0.000810230 4 6 -0.000305263 -0.000004538 -0.000423338 5 6 -0.000305722 0.000005657 -0.000423887 6 6 -0.000142508 -0.000010480 -0.000153559 7 1 -0.000013916 -0.000001258 -0.000017068 8 6 0.000072651 0.000008437 0.000149866 9 1 0.000023953 -0.000001792 0.000029442 10 6 0.000072813 -0.000008509 0.000149693 11 1 0.000023954 0.000001750 0.000029408 12 6 -0.000142043 0.000010919 -0.000153576 13 1 -0.000013853 0.000001299 -0.000017085 14 6 -0.000447889 0.000016559 -0.000650225 15 1 -0.000038728 0.000001874 -0.000061062 16 1 -0.000044421 0.000003404 -0.000063654 17 6 -0.000449496 -0.000015117 -0.000652183 18 1 -0.000044581 -0.000003257 -0.000063867 19 1 -0.000038925 -0.000001756 -0.000061299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303232 RMS 0.000320516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 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 35 Maximum DWI gradient std dev = 0.004477035 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.32952 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.975152 0.000132 0.635339 2 8 0 3.150144 -0.000124 -0.137004 3 8 0 1.570014 -0.002913 1.979652 4 6 0 -0.793008 -0.743324 -0.823012 5 6 0 -0.793615 0.745140 -0.821885 6 6 0 -1.896573 1.416478 -0.112914 7 1 0 -1.881069 2.506658 -0.114697 8 6 0 -2.877482 0.728169 0.501680 9 1 0 -3.694908 1.227468 1.020390 10 6 0 -2.876754 -0.730064 0.500784 11 1 0 -3.693634 -1.230818 1.018953 12 6 0 -1.895214 -1.416637 -0.114744 13 1 0 -1.878620 -2.506799 -0.117865 14 6 0 0.161033 -1.470333 -1.429571 15 1 0 0.172227 -2.550832 -1.429550 16 1 0 0.983036 -1.046849 -1.990260 17 6 0 0.160030 1.473844 -1.427029 18 1 0 0.982571 1.051871 -1.988064 19 1 0 0.170348 2.554347 -1.425357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406101 0.000000 3 O 1.404038 2.641411 0.000000 4 C 3.215933 4.070798 3.739921 0.000000 5 C 3.216304 4.071574 3.740981 1.488465 0.000000 6 C 4.190009 5.241821 4.290773 2.527220 1.473041 7 H 4.660007 5.621170 4.753338 3.499711 2.187605 8 C 4.908763 6.104965 4.743322 2.874915 2.468727 9 H 5.814138 7.049914 5.491214 3.962725 3.470464 10 C 4.908389 6.104350 4.742315 2.468727 2.874918 11 H 5.813565 7.048982 5.489689 3.470464 3.962728 12 C 4.189224 5.240481 4.288696 1.473042 2.527222 13 H 4.658710 5.618919 4.749958 2.187608 3.499713 14 C 3.117235 3.573098 3.970057 1.344116 2.487761 15 H 3.744559 4.128531 4.479772 2.136972 3.487913 16 H 2.995702 3.037523 4.146631 2.146841 2.780793 17 C 3.117668 3.574566 3.971692 2.487760 1.344116 18 H 2.995599 3.038336 4.147340 2.780783 2.146834 19 H 3.745370 4.130903 4.482491 3.487909 2.136968 6 7 8 9 10 6 C 0.000000 7 H 1.090292 0.000000 8 C 1.346728 2.129737 0.000000 9 H 2.134037 2.492942 1.089287 0.000000 10 C 2.438242 3.441886 1.458234 2.184331 0.000000 11 H 3.393925 4.305727 2.184332 2.458287 1.089287 12 C 2.833115 3.923320 2.438241 3.393924 1.346728 13 H 3.923321 5.013459 3.441887 4.305727 2.129739 14 C 3.781667 4.659993 4.218496 5.305537 3.674564 15 H 4.664012 5.614541 4.876701 5.935696 4.041988 16 H 4.229013 4.934394 4.925855 6.009966 4.604740 17 C 2.441271 2.637235 3.674565 4.572867 4.218499 18 H 3.455227 3.718380 4.604739 5.564211 4.925855 19 H 2.699891 2.434834 4.041987 4.762614 4.876701 11 12 13 14 15 11 H 0.000000 12 C 2.134036 0.000000 13 H 2.492943 1.090293 0.000000 14 C 4.572865 2.441271 2.637237 0.000000 15 H 4.762613 2.699894 2.434836 1.080556 0.000000 16 H 5.564212 3.455232 3.718386 1.081388 1.798269 17 C 5.305540 3.781666 4.659992 2.944178 4.024695 18 H 6.009968 4.229008 4.934389 2.710785 3.734710 19 H 5.935696 4.664008 5.614535 4.024693 5.105181 16 17 18 19 16 H 0.000000 17 C 2.710804 0.000000 18 H 2.098721 1.081386 0.000000 19 H 3.734728 1.080554 1.798272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6118723 0.6149650 0.6141850 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1530064544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000343 0.000001 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110946364564E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.48D-02 Max=2.54D-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=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000698480 0.000006744 0.001245340 2 8 0.000090768 -0.000004097 0.000243307 3 8 0.000924721 -0.000005700 0.000769686 4 6 -0.000288790 -0.000004600 -0.000397629 5 6 -0.000289249 0.000005671 -0.000398205 6 6 -0.000134429 -0.000010114 -0.000144210 7 1 -0.000012942 -0.000001182 -0.000015679 8 6 0.000064240 0.000007831 0.000132630 9 1 0.000022066 -0.000001691 0.000026514 10 6 0.000064394 -0.000007881 0.000132480 11 1 0.000022067 0.000001653 0.000026484 12 6 -0.000133947 0.000010535 -0.000144176 13 1 -0.000012880 0.000001221 -0.000015692 14 6 -0.000426547 0.000014627 -0.000611621 15 1 -0.000036823 0.000001597 -0.000056964 16 1 -0.000042870 0.000002784 -0.000060618 17 6 -0.000428199 -0.000013267 -0.000613608 18 1 -0.000043036 -0.000002644 -0.000060835 19 1 -0.000037024 -0.000001487 -0.000057203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245340 RMS 0.000304895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004509901 at pt 71 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.57386 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.980129 0.000183 0.644100 2 8 0 3.151481 -0.000185 -0.133732 3 8 0 1.583118 -0.002998 1.990869 4 6 0 -0.798421 -0.743311 -0.830510 5 6 0 -0.799039 0.745146 -0.829393 6 6 0 -1.898963 1.416486 -0.115704 7 1 0 -1.883879 2.506667 -0.118213 8 6 0 -2.876501 0.728175 0.504223 9 1 0 -3.691317 1.227453 1.027035 10 6 0 -2.875770 -0.730071 0.503325 11 1 0 -3.690040 -1.230812 1.025589 12 6 0 -1.897595 -1.416636 -0.117533 13 1 0 -1.881415 -2.506799 -0.121384 14 6 0 0.153028 -1.470154 -1.441216 15 1 0 0.164008 -2.550609 -1.442294 16 1 0 0.973675 -1.046022 -2.003364 17 6 0 0.151995 1.473693 -1.438714 18 1 0 0.973175 1.051074 -2.001219 19 1 0 0.162084 2.554154 -1.438158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406090 0.000000 3 O 1.404071 2.640776 0.000000 4 C 3.232274 4.079150 3.765629 0.000000 5 C 3.232634 4.079960 3.766731 1.488457 0.000000 6 C 4.198878 5.245405 4.310159 2.527225 1.473053 7 H 4.668419 5.624891 4.771447 3.499706 2.187604 8 C 4.912881 6.105249 4.757408 2.874926 2.468739 9 H 5.815336 7.048288 5.501150 3.962730 3.470478 10 C 4.912520 6.104616 4.756375 2.468739 2.874929 11 H 5.814783 7.047331 5.499589 3.470478 3.962733 12 C 4.198120 5.244022 4.308027 1.473054 2.527226 13 H 4.667167 5.622571 4.767978 2.187607 3.499708 14 C 3.138270 3.586230 3.997113 1.344068 2.487632 15 H 3.762696 4.140289 4.504531 2.137025 3.487851 16 H 3.019364 3.054855 4.172914 2.146519 2.780108 17 C 3.138697 3.587786 3.998845 2.487631 1.344067 18 H 3.019278 3.055761 4.173711 2.780096 2.146511 19 H 3.763489 4.142786 4.507392 3.487847 2.137021 6 7 8 9 10 6 C 0.000000 7 H 1.090288 0.000000 8 C 1.346723 2.129732 0.000000 9 H 2.134038 2.492953 1.089282 0.000000 10 C 2.438249 3.441894 1.458247 2.184328 0.000000 11 H 3.393919 4.305722 2.184330 2.458265 1.089282 12 C 2.833123 3.923327 2.438248 3.393918 1.346723 13 H 3.923328 5.013467 3.441894 4.305722 2.129733 14 C 3.781579 4.659875 4.218463 5.305501 3.674586 15 H 4.664068 5.614541 4.876889 5.935896 4.042282 16 H 4.228387 4.933660 4.925406 6.009505 4.604513 17 C 2.441323 2.637336 3.674587 4.572920 4.218466 18 H 3.455123 3.718497 4.604510 5.564074 4.925404 19 H 2.700201 2.435256 4.042281 4.762983 4.876889 11 12 13 14 15 11 H 0.000000 12 C 2.134037 0.000000 13 H 2.492953 1.090289 0.000000 14 C 4.572918 2.441323 2.637337 0.000000 15 H 4.762982 2.700203 2.435257 1.080511 0.000000 16 H 5.564076 3.455128 3.718502 1.081370 1.798372 17 C 5.305503 3.781579 4.659874 2.943848 4.024321 18 H 6.009505 4.228379 4.933652 2.709767 3.733533 19 H 5.935896 4.664065 5.614536 4.024319 5.104765 16 17 18 19 16 H 0.000000 17 C 2.709787 0.000000 18 H 2.097097 1.081367 0.000000 19 H 3.733551 1.080508 1.798376 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6016308 0.6127172 0.6119623 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8538924640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000348 0.000001 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112305310573E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.45D-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 16 0.000673782 0.000007259 0.001193161 2 8 0.000076403 -0.000004278 0.000221582 3 8 0.000892869 -0.000005906 0.000733177 4 6 -0.000274240 -0.000004650 -0.000374955 5 6 -0.000274708 0.000005687 -0.000375554 6 6 -0.000127366 -0.000009738 -0.000136119 7 1 -0.000012101 -0.000001112 -0.000014495 8 6 0.000056749 0.000007271 0.000117661 9 1 0.000020381 -0.000001596 0.000023981 10 6 0.000056912 -0.000007306 0.000117549 11 1 0.000020383 0.000001562 0.000023956 12 6 -0.000126887 0.000010140 -0.000136046 13 1 -0.000012035 0.000001148 -0.000014499 14 6 -0.000407445 0.000013099 -0.000577282 15 1 -0.000035118 0.000001371 -0.000053369 16 1 -0.000041471 0.000002285 -0.000057806 17 6 -0.000409140 -0.000011817 -0.000579307 18 1 -0.000041644 -0.000002150 -0.000058022 19 1 -0.000035325 -0.000001269 -0.000053613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193161 RMS 0.000291012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 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 37 Maximum DWI gradient std dev = 0.004544111 at pt 71 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 7.81821 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.985164 0.000241 0.652912 2 8 0 3.152697 -0.000252 -0.130618 3 8 0 1.596399 -0.003091 2.002115 4 6 0 -0.803828 -0.743297 -0.837934 5 6 0 -0.804457 0.745150 -0.836829 6 6 0 -1.901352 1.416491 -0.118469 7 1 0 -1.886650 2.506672 -0.121630 8 6 0 -2.875603 0.728180 0.506600 9 1 0 -3.687857 1.227438 1.033392 10 6 0 -2.874869 -0.730078 0.505700 11 1 0 -3.686575 -1.230806 1.031938 12 6 0 -1.899974 -1.416633 -0.120297 13 1 0 -1.884170 -2.506795 -0.124801 14 6 0 0.145005 -1.469998 -1.452767 15 1 0 0.155780 -2.550411 -1.454841 16 1 0 0.964212 -1.045280 -2.016536 17 6 0 0.143939 1.473564 -1.450308 18 1 0 0.963674 1.050363 -2.014446 19 1 0 0.153807 2.553984 -1.450766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406077 0.000000 3 O 1.404100 2.640193 0.000000 4 C 3.248684 4.087359 3.791421 0.000000 5 C 3.249031 4.088206 3.792569 1.488447 0.000000 6 C 4.207826 5.248878 4.329706 2.527226 1.473064 7 H 4.676863 5.628478 4.789659 3.499698 2.187604 8 C 4.917149 6.105494 4.771805 2.874938 2.468752 9 H 5.816694 7.046652 5.511441 3.962736 3.470492 10 C 4.916803 6.104841 4.770744 2.468752 2.874940 11 H 5.816164 7.045668 5.509841 3.470493 3.962739 12 C 4.207099 5.247450 4.327512 1.473065 2.527228 13 H 4.675661 5.626083 4.786091 2.187606 3.499701 14 C 3.159379 3.599229 4.024248 1.344023 2.487517 15 H 3.780885 4.151913 4.529323 2.137074 3.487795 16 H 3.043257 3.072171 4.199450 2.146221 2.779486 17 C 3.159798 3.600880 4.026086 2.487516 1.344023 18 H 3.043189 3.073178 4.200342 2.779471 2.146212 19 H 3.781657 4.154546 4.532338 3.487791 2.137070 6 7 8 9 10 6 C 0.000000 7 H 1.090284 0.000000 8 C 1.346718 2.129726 0.000000 9 H 2.134039 2.492962 1.089277 0.000000 10 C 2.438253 3.441898 1.458258 2.184325 0.000000 11 H 3.393912 4.305716 2.184326 2.458245 1.089277 12 C 2.833125 3.923327 2.438252 3.393911 1.346718 13 H 3.923328 5.013468 3.441899 4.305716 2.129727 14 C 3.781501 4.659770 4.218433 5.305466 3.674603 15 H 4.664118 5.614540 4.877058 5.936075 4.042545 16 H 4.227817 4.932996 4.924993 6.009081 4.604299 17 C 2.441366 2.637421 3.674605 4.572964 4.218436 18 H 3.455019 3.718594 4.604295 5.563939 4.924989 19 H 2.700478 2.435633 4.042545 4.763312 4.877058 11 12 13 14 15 11 H 0.000000 12 C 2.134038 0.000000 13 H 2.492962 1.090286 0.000000 14 C 4.572962 2.441365 2.637421 0.000000 15 H 4.763310 2.700479 2.435633 1.080468 0.000000 16 H 5.563941 3.455025 3.718598 1.081353 1.798467 17 C 5.305469 3.781501 4.659769 2.943564 4.023995 18 H 6.009077 4.227807 4.932985 2.708860 3.732482 19 H 5.936075 4.664115 5.614536 4.023993 5.104397 16 17 18 19 16 H 0.000000 17 C 2.708881 0.000000 18 H 2.095643 1.081350 0.000000 19 H 3.732499 1.080465 1.798471 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5915698 0.6112062 0.6089713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5561717230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000352 0.000001 -0.000497 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113601025593E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-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 16 0.000651326 0.000007823 0.001145908 2 8 0.000063883 -0.000004484 0.000203267 3 8 0.000864562 -0.000006143 0.000700125 4 6 -0.000261359 -0.000004690 -0.000354899 5 6 -0.000261832 0.000005690 -0.000355524 6 6 -0.000121253 -0.000009372 -0.000129165 7 1 -0.000011375 -0.000001051 -0.000013491 8 6 0.000050191 0.000006794 0.000104709 9 1 0.000018895 -0.000001512 0.000021789 10 6 0.000050353 -0.000006816 0.000104624 11 1 0.000018898 0.000001481 0.000021766 12 6 -0.000120762 0.000009763 -0.000129046 13 1 -0.000011308 0.000001083 -0.000013488 14 6 -0.000390269 0.000011893 -0.000546644 15 1 -0.000033579 0.000001190 -0.000050188 16 1 -0.000040192 0.000001876 -0.000055188 17 6 -0.000392015 -0.000010682 -0.000548711 18 1 -0.000040370 -0.000001749 -0.000055404 19 1 -0.000033793 -0.000001096 -0.000050439 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145908 RMS 0.000278617 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004591857 at pt 71 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.06256 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.990249 0.000307 0.661768 2 8 0 3.153797 -0.000325 -0.127645 3 8 0 1.609855 -0.003192 2.013382 4 6 0 -0.809232 -0.743281 -0.845290 5 6 0 -0.809874 0.745153 -0.844197 6 6 0 -1.903744 1.416494 -0.121217 7 1 0 -1.889390 2.506673 -0.124963 8 6 0 -2.874782 0.728184 0.508823 9 1 0 -3.684518 1.227424 1.039483 10 6 0 -2.874044 -0.730083 0.507921 11 1 0 -3.683233 -1.230801 1.038022 12 6 0 -1.902355 -1.416627 -0.123041 13 1 0 -1.886892 -2.506788 -0.128133 14 6 0 0.136966 -1.469861 -1.464224 15 1 0 0.147549 -2.550234 -1.467200 16 1 0 0.954659 -1.044611 -2.029758 17 6 0 0.135865 1.473454 -1.461810 18 1 0 0.954080 1.049725 -2.027726 19 1 0 0.145523 2.553835 -1.463191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406064 0.000000 3 O 1.404128 2.639652 0.000000 4 C 3.265155 4.095436 3.817292 0.000000 5 C 3.265488 4.096324 3.818490 1.488435 0.000000 6 C 4.216851 5.252251 4.349413 2.527225 1.473075 7 H 4.685341 5.631943 4.807979 3.499688 2.187603 8 C 4.921557 6.105701 4.786500 2.874949 2.468765 9 H 5.818201 7.045006 5.522072 3.962741 3.470507 10 C 4.921228 6.105027 4.785408 2.468765 2.874951 11 H 5.817696 7.043993 5.520428 3.470507 3.962744 12 C 4.216158 5.250772 4.347151 1.473077 2.527227 13 H 4.684196 5.629467 4.804302 2.187606 3.499691 14 C 3.180549 3.612098 4.051453 1.343983 2.487414 15 H 3.799119 4.163408 4.554143 2.137119 3.487745 16 H 3.067346 3.089462 4.226207 2.145945 2.778918 17 C 3.180957 3.613853 4.053405 2.487412 1.343983 18 H 3.067296 3.090577 4.227202 2.778902 2.145935 19 H 3.799864 4.166189 4.557325 3.487740 2.137116 6 7 8 9 10 6 C 0.000000 7 H 1.090280 0.000000 8 C 1.346714 2.129720 0.000000 9 H 2.134041 2.492970 1.089271 0.000000 10 C 2.438255 3.441900 1.458267 2.184321 0.000000 11 H 3.393905 4.305708 2.184323 2.458226 1.089271 12 C 2.833122 3.923323 2.438254 3.393903 1.346713 13 H 3.923324 5.013463 3.441901 4.305708 2.129722 14 C 3.781430 4.659675 4.218406 5.305435 3.674617 15 H 4.664161 5.614537 4.877210 5.936236 4.042781 16 H 4.227297 4.932391 4.924614 6.008690 4.604098 17 C 2.441401 2.637492 3.674619 4.573000 4.218408 18 H 3.454917 3.718673 4.604092 5.563807 4.924607 19 H 2.700728 2.435969 4.042782 4.763607 4.877210 11 12 13 14 15 11 H 0.000000 12 C 2.134040 0.000000 13 H 2.492970 1.090282 0.000000 14 C 4.572998 2.441400 2.637491 0.000000 15 H 4.763605 2.700728 2.435968 1.080428 0.000000 16 H 5.563810 3.454923 3.718676 1.081336 1.798554 17 C 5.305437 3.781430 4.659674 2.943316 4.023708 18 H 6.008684 4.227285 4.932379 2.708048 3.731539 19 H 5.936236 4.664158 5.614534 4.023705 5.104070 16 17 18 19 16 H 0.000000 17 C 2.708070 0.000000 18 H 2.094337 1.081334 0.000000 19 H 3.731557 1.080425 1.798559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5816926 0.6096659 0.6059795 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2599506678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000357 0.000001 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114840306166E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.94D-09 Max=7.34D-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 16 0.000630637 0.000008429 0.001102876 2 8 0.000052931 -0.000004712 0.000187830 3 8 0.000839214 -0.000006408 0.000670006 4 6 -0.000249934 -0.000004706 -0.000337110 5 6 -0.000250411 0.000005675 -0.000337766 6 6 -0.000115929 -0.000009028 -0.000123187 7 1 -0.000010753 -0.000000997 -0.000012639 8 6 0.000044495 0.000006360 0.000093510 9 1 0.000017591 -0.000001433 0.000019887 10 6 0.000044660 -0.000006365 0.000093450 11 1 0.000017595 0.000001406 0.000019868 12 6 -0.000115428 0.000009402 -0.000123028 13 1 -0.000010685 0.000001028 -0.000012630 14 6 -0.000374696 0.000010933 -0.000519135 15 1 -0.000032183 0.000001044 -0.000047361 16 1 -0.000039009 0.000001544 -0.000052744 17 6 -0.000376497 -0.000009792 -0.000521247 18 1 -0.000039194 -0.000001423 -0.000052964 19 1 -0.000032403 -0.000000955 -0.000047617 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102876 RMS 0.000267475 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 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 45 Maximum DWI gradient std dev = 0.004655700 at pt 95 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.30691 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.995379 0.000380 0.670660 2 8 0 3.154789 -0.000406 -0.124796 3 8 0 1.623481 -0.003302 2.024664 4 6 0 -0.814635 -0.743265 -0.852583 5 6 0 -0.815289 0.745155 -0.851504 6 6 0 -1.906139 1.416495 -0.123951 7 1 0 -1.892105 2.506673 -0.128227 8 6 0 -2.874033 0.728188 0.510905 9 1 0 -3.681292 1.227411 1.045330 10 6 0 -2.873291 -0.730087 0.510001 11 1 0 -3.680002 -1.230797 1.043863 12 6 0 -1.904739 -1.416619 -0.125772 13 1 0 -1.889589 -2.506778 -0.131394 14 6 0 0.128916 -1.469740 -1.475587 15 1 0 0.139318 -2.550074 -1.479380 16 1 0 0.945028 -1.044007 -2.043010 17 6 0 0.127777 1.473359 -1.473222 18 1 0 0.944405 1.049151 -2.041040 19 1 0 0.137235 2.553703 -1.475441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406052 0.000000 3 O 1.404154 2.639146 0.000000 4 C 3.281685 4.103394 3.843242 0.000000 5 C 3.282001 4.104326 3.844494 1.488420 0.000000 6 C 4.225948 5.255531 4.369278 2.527221 1.473086 7 H 4.693854 5.635300 4.826413 3.499676 2.187603 8 C 4.926095 6.105872 4.801477 2.874959 2.468779 9 H 5.819843 7.043347 5.533025 3.962746 3.470522 10 C 4.925784 6.105175 4.800352 2.468780 2.874962 11 H 5.819367 7.042301 5.531333 3.470522 3.962749 12 C 4.225295 5.253998 4.366942 1.473088 2.527223 13 H 4.692773 5.632735 4.822618 2.187606 3.499679 14 C 3.201767 3.624843 4.078716 1.343946 2.487321 15 H 3.817388 4.174778 4.578986 2.137162 3.487698 16 H 3.091600 3.106718 4.253157 2.145688 2.778400 17 C 3.202161 3.626712 4.080792 2.487319 1.343946 18 H 3.091567 3.107951 4.254262 2.778382 2.145678 19 H 3.818103 4.177721 4.582350 3.487693 2.137158 6 7 8 9 10 6 C 0.000000 7 H 1.090277 0.000000 8 C 1.346710 2.129714 0.000000 9 H 2.134043 2.492977 1.089266 0.000000 10 C 2.438256 3.441900 1.458275 2.184317 0.000000 11 H 3.393896 4.305699 2.184319 2.458208 1.089266 12 C 2.833115 3.923314 2.438255 3.393894 1.346710 13 H 3.923315 5.013453 3.441901 4.305699 2.129715 14 C 3.781365 4.659589 4.218381 5.305406 3.674629 15 H 4.664199 5.614533 4.877347 5.936380 4.042994 16 H 4.226821 4.931841 4.924265 6.008329 4.603909 17 C 2.441431 2.637551 3.674630 4.573030 4.218384 18 H 3.454819 3.718738 4.603901 5.563679 4.924256 19 H 2.700952 2.436271 4.042995 4.763873 4.877348 11 12 13 14 15 11 H 0.000000 12 C 2.134042 0.000000 13 H 2.492977 1.090279 0.000000 14 C 4.573028 2.441430 2.637550 0.000000 15 H 4.763870 2.700952 2.436269 1.080391 0.000000 16 H 5.563684 3.454825 3.718741 1.081321 1.798634 17 C 5.305408 3.781365 4.659589 2.943100 4.023454 18 H 6.008321 4.226807 4.931826 2.707317 3.730690 19 H 5.936381 4.664196 5.614530 4.023451 5.103779 16 17 18 19 16 H 0.000000 17 C 2.707340 0.000000 18 H 2.093159 1.081319 0.000000 19 H 3.730708 1.080387 1.798639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5720008 0.6080952 0.6029902 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9653305538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000360 0.000001 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116028845567E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.28D-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 16 0.000611344 0.000009099 0.001063429 2 8 0.000043258 -0.000004972 0.000174763 3 8 0.000816266 -0.000006710 0.000642323 4 6 -0.000239708 -0.000004713 -0.000321227 5 6 -0.000240190 0.000005647 -0.000321908 6 6 -0.000111274 -0.000008711 -0.000117997 7 1 -0.000010217 -0.000000949 -0.000011919 8 6 0.000039581 0.000006006 0.000083780 9 1 0.000016450 -0.000001368 0.000018229 10 6 0.000039746 -0.000005997 0.000083746 11 1 0.000016455 0.000001344 0.000018214 12 6 -0.000110762 0.000009069 -0.000117796 13 1 -0.000010147 0.000000981 -0.000011905 14 6 -0.000360459 0.000010167 -0.000494257 15 1 -0.000030900 0.000000926 -0.000044830 16 1 -0.000037901 0.000001277 -0.000050454 17 6 -0.000362321 -0.000009088 -0.000496424 18 1 -0.000038092 -0.000001164 -0.000050676 19 1 -0.000031129 -0.000000843 -0.000045093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063429 RMS 0.000257373 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 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 43 Maximum DWI gradient std dev = 0.004740503 at pt 95 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.55126 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.000549 0.000462 0.679584 2 8 0 3.155679 -0.000494 -0.122054 3 8 0 1.637274 -0.003422 2.035954 4 6 0 -0.820038 -0.743248 -0.859818 5 6 0 -0.820706 0.745156 -0.858754 6 6 0 -1.908542 1.416494 -0.126679 7 1 0 -1.894803 2.506671 -0.131436 8 6 0 -2.873350 0.728191 0.512855 9 1 0 -3.678166 1.227398 1.050955 10 6 0 -2.872603 -0.730091 0.511951 11 1 0 -3.676872 -1.230792 1.049481 12 6 0 -1.907130 -1.416610 -0.128495 13 1 0 -1.892267 -2.506767 -0.134598 14 6 0 0.120859 -1.469631 -1.486856 15 1 0 0.131092 -2.549928 -1.491390 16 1 0 0.935331 -1.043458 -2.056275 17 6 0 0.119680 1.473277 -1.484544 18 1 0 0.934661 1.048632 -2.054370 19 1 0 0.128948 2.553585 -1.487526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406041 0.000000 3 O 1.404181 2.638667 0.000000 4 C 3.298268 4.111241 3.869266 0.000000 5 C 3.298565 4.112221 3.870577 1.488404 0.000000 6 C 4.235115 5.258727 4.389300 2.527216 1.473097 7 H 4.702404 5.638558 4.844968 3.499661 2.187603 8 C 4.930748 6.106004 4.816722 2.874970 2.468794 9 H 5.821606 7.041669 5.544280 3.962751 3.470536 10 C 4.930459 6.105281 4.815561 2.468795 2.874973 11 H 5.821161 7.040588 5.542537 3.470537 3.962754 12 C 4.234506 5.257134 4.386882 1.473098 2.527217 13 H 4.701394 5.635896 4.841043 2.187606 3.499664 14 C 3.223022 3.637468 4.106029 1.343911 2.487235 15 H 3.835686 4.186027 4.603850 2.137201 3.487654 16 H 3.115988 3.123928 4.280273 2.145450 2.777924 17 C 3.223399 3.639460 4.108240 2.487234 1.343911 18 H 3.115972 3.125289 4.281499 2.777904 2.145439 19 H 3.836364 4.189145 4.607412 3.487649 2.137197 6 7 8 9 10 6 C 0.000000 7 H 1.090273 0.000000 8 C 1.346707 2.129708 0.000000 9 H 2.134045 2.492984 1.089261 0.000000 10 C 2.438255 3.441899 1.458282 2.184313 0.000000 11 H 3.393887 4.305690 2.184315 2.458191 1.089261 12 C 2.833105 3.923301 2.438254 3.393884 1.346706 13 H 3.923303 5.013440 3.441899 4.305690 2.129709 14 C 3.781305 4.659510 4.218359 5.305379 3.674638 15 H 4.664231 5.614528 4.877472 5.936511 4.043188 16 H 4.226384 4.931336 4.923943 6.007996 4.603732 17 C 2.441455 2.637602 3.674640 4.573056 4.218362 18 H 3.454724 3.718792 4.603723 5.563557 4.923933 19 H 2.701156 2.436544 4.043189 4.764113 4.877473 11 12 13 14 15 11 H 0.000000 12 C 2.134044 0.000000 13 H 2.492984 1.090275 0.000000 14 C 4.573053 2.441454 2.637600 0.000000 15 H 4.764109 2.701156 2.436541 1.080356 0.000000 16 H 5.563563 3.454731 3.718794 1.081307 1.798708 17 C 5.305382 3.781305 4.659510 2.942908 4.023227 18 H 6.007986 4.226368 4.931319 2.706656 3.729920 19 H 5.936513 4.664228 5.614525 4.023224 5.103515 16 17 18 19 16 H 0.000000 17 C 2.706680 0.000000 18 H 2.092090 1.081304 0.000000 19 H 3.729939 1.080352 1.798713 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5624955 0.6064948 0.6000046 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6724099801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000363 0.000001 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117171314622E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-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=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.89D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-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 16 0.000593107 0.000009799 0.001026947 2 8 0.000034616 -0.000005245 0.000163617 3 8 0.000795216 -0.000007036 0.000616638 4 6 -0.000230472 -0.000004697 -0.000306908 5 6 -0.000230970 0.000005607 -0.000307623 6 6 -0.000107149 -0.000008423 -0.000113466 7 1 -0.000009752 -0.000000910 -0.000011307 8 6 0.000035345 0.000005687 0.000075293 9 1 0.000015453 -0.000001307 0.000016776 10 6 0.000035511 -0.000005668 0.000075286 11 1 0.000015458 0.000001286 0.000016762 12 6 -0.000106623 0.000008769 -0.000113226 13 1 -0.000009678 0.000000938 -0.000011283 14 6 -0.000347293 0.000009552 -0.000471554 15 1 -0.000029709 0.000000829 -0.000042536 16 1 -0.000036849 0.000001060 -0.000048302 17 6 -0.000349216 -0.000008538 -0.000473778 18 1 -0.000037046 -0.000000951 -0.000048524 19 1 -0.000029949 -0.000000753 -0.000042813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026947 RMS 0.000248115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 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 45 Maximum DWI gradient std dev = 0.004846083 at pt 95 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.79561 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.005752 0.000554 0.688534 2 8 0 3.156469 -0.000591 -0.119408 3 8 0 1.651229 -0.003552 2.047246 4 6 0 -0.825443 -0.743230 -0.867001 5 6 0 -0.826126 0.745157 -0.865953 6 6 0 -1.910954 1.416492 -0.129405 7 1 0 -1.897489 2.506667 -0.134604 8 6 0 -2.872726 0.728194 0.514685 9 1 0 -3.675131 1.227387 1.056377 10 6 0 -2.871975 -0.730094 0.513781 11 1 0 -3.673832 -1.230788 1.054898 12 6 0 -1.909529 -1.416599 -0.131215 13 1 0 -1.894932 -2.506754 -0.137758 14 6 0 0.112798 -1.469531 -1.498032 15 1 0 0.122875 -2.549795 -1.503237 16 1 0 0.925579 -1.042955 -2.069536 17 6 0 0.111575 1.473204 -1.495776 18 1 0 0.924858 1.048159 -2.067701 19 1 0 0.120666 2.553479 -1.499454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406031 0.000000 3 O 1.404208 2.638209 0.000000 4 C 3.314901 4.118985 3.895365 0.000000 5 C 3.315177 4.120016 3.896740 1.488387 0.000000 6 C 4.244348 5.261844 4.409477 2.527208 1.473108 7 H 4.710992 5.641726 4.863648 3.499645 2.187603 8 C 4.935506 6.106095 4.832222 2.874980 2.468809 9 H 5.823474 7.039969 5.555821 3.962755 3.470551 10 C 4.935240 6.105345 4.831020 2.468810 2.874983 11 H 5.823066 7.038849 5.554020 3.470551 3.962758 12 C 4.243787 5.260186 4.406971 1.473109 2.527210 13 H 4.710063 5.638958 4.859581 2.187606 3.499648 14 C 3.244302 3.649976 4.133384 1.343880 2.487156 15 H 3.854007 4.197156 4.628731 2.137237 3.487612 16 H 3.140484 3.141081 4.307531 2.145229 2.777486 17 C 3.244659 3.652101 4.135741 2.487155 1.343880 18 H 3.140484 3.142581 4.308887 2.777464 2.145216 19 H 3.854642 4.200465 4.632507 3.487607 2.137234 6 7 8 9 10 6 C 0.000000 7 H 1.090270 0.000000 8 C 1.346704 2.129702 0.000000 9 H 2.134048 2.492991 1.089256 0.000000 10 C 2.438254 3.441896 1.458288 2.184308 0.000000 11 H 3.393878 4.305680 2.184310 2.458176 1.089255 12 C 2.833093 3.923286 2.438252 3.393875 1.346704 13 H 3.923288 5.013423 3.441896 4.305679 2.129703 14 C 3.781250 4.659436 4.218339 5.305354 3.674647 15 H 4.664259 5.614520 4.877586 5.936630 4.043365 16 H 4.225980 4.930872 4.923646 6.007688 4.603567 17 C 2.441477 2.637645 3.674649 4.573079 4.218342 18 H 3.454633 3.718837 4.603557 5.563441 4.923633 19 H 2.701343 2.436792 4.043367 4.764332 4.877588 11 12 13 14 15 11 H 0.000000 12 C 2.134047 0.000000 13 H 2.492991 1.090272 0.000000 14 C 4.573076 2.441475 2.637643 0.000000 15 H 4.764328 2.701341 2.436788 1.080323 0.000000 16 H 5.563448 3.454640 3.718839 1.081294 1.798776 17 C 5.305357 3.781250 4.659437 2.942737 4.023022 18 H 6.007676 4.225962 4.930852 2.706054 3.729218 19 H 5.936632 4.664256 5.614518 4.023018 5.103275 16 17 18 19 16 H 0.000000 17 C 2.706078 0.000000 18 H 2.091115 1.081291 0.000000 19 H 3.729237 1.080319 1.798782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5531766 0.6048656 0.5970240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3812800903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000366 0.000001 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118271480410E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.78D-09 Max=7.15D-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 16 0.000575631 0.000010555 0.000992876 2 8 0.000026775 -0.000005543 0.000153998 3 8 0.000775628 -0.000007396 0.000592539 4 6 -0.000221999 -0.000004685 -0.000293842 5 6 -0.000222509 0.000005569 -0.000294594 6 6 -0.000103458 -0.000008161 -0.000109444 7 1 -0.000009348 -0.000000876 -0.000010779 8 6 0.000031707 0.000005432 0.000067819 9 1 0.000014574 -0.000001255 0.000015485 10 6 0.000031874 -0.000005402 0.000067835 11 1 0.000014580 0.000001236 0.000015476 12 6 -0.000102918 0.000008494 -0.000109160 13 1 -0.000009272 0.000000902 -0.000010751 14 6 -0.000334982 0.000009057 -0.000450619 15 1 -0.000028600 0.000000753 -0.000040456 16 1 -0.000035827 0.000000882 -0.000046251 17 6 -0.000336974 -0.000008101 -0.000452914 18 1 -0.000036035 -0.000000778 -0.000046481 19 1 -0.000028845 -0.000000683 -0.000040736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992876 RMS 0.000239529 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 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 45 Maximum DWI gradient std dev = 0.004974689 at pt 95 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.03996 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.010982 0.000657 0.697508 2 8 0 3.157162 -0.000698 -0.116845 3 8 0 1.665345 -0.003695 2.058537 4 6 0 -0.830852 -0.743211 -0.874136 5 6 0 -0.831550 0.745156 -0.873105 6 6 0 -1.913376 1.416489 -0.132133 7 1 0 -1.900169 2.506662 -0.137740 8 6 0 -2.872155 0.728196 0.516404 9 1 0 -3.672177 1.227376 1.061613 10 6 0 -2.871399 -0.730097 0.515500 11 1 0 -3.670873 -1.230784 1.060129 12 6 0 -1.911937 -1.416587 -0.133935 13 1 0 -1.897589 -2.506740 -0.140885 14 6 0 0.104737 -1.469440 -1.509116 15 1 0 0.114671 -2.549671 -1.514931 16 1 0 0.915783 -1.042492 -2.082780 17 6 0 0.103466 1.473139 -1.506920 18 1 0 0.915006 1.047725 -2.081019 19 1 0 0.112390 2.553381 -1.511235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406023 0.000000 3 O 1.404237 2.637766 0.000000 4 C 3.331579 4.126629 3.921537 0.000000 5 C 3.331830 4.127718 3.922982 1.488368 0.000000 6 C 4.253642 5.264885 4.429808 2.527199 1.473117 7 H 4.719618 5.644810 4.882460 3.499627 2.187604 8 C 4.940358 6.106141 4.847963 2.874989 2.468824 9 H 5.825435 7.038238 5.567632 3.962759 3.470566 10 C 4.940119 6.105361 4.846717 2.468825 2.874992 11 H 5.825067 7.037076 5.565769 3.470566 3.962762 12 C 4.253137 5.263155 4.427205 1.473119 2.527201 13 H 4.718779 5.641927 4.878237 2.187607 3.499631 14 C 3.265600 3.662366 4.160776 1.343851 2.487083 15 H 3.872345 4.208166 4.653628 2.137271 3.487572 16 H 3.165063 3.158167 4.334910 2.145022 2.777080 17 C 3.265933 3.664637 4.163290 2.487081 1.343851 18 H 3.165079 3.159815 4.336405 2.777056 2.145009 19 H 3.872931 4.211683 4.657636 3.487567 2.137267 6 7 8 9 10 6 C 0.000000 7 H 1.090267 0.000000 8 C 1.346702 2.129696 0.000000 9 H 2.134051 2.492997 1.089250 0.000000 10 C 2.438251 3.441892 1.458293 2.184303 0.000000 11 H 3.393868 4.305669 2.184305 2.458161 1.089250 12 C 2.833078 3.923269 2.438249 3.393865 1.346701 13 H 3.923271 5.013404 3.441892 4.305669 2.129698 14 C 3.781197 4.659368 4.218320 5.305331 3.674655 15 H 4.664283 5.614511 4.877691 5.936739 4.043528 16 H 4.225607 4.930442 4.923370 6.007402 4.603412 17 C 2.441496 2.637684 3.674657 4.573099 4.218324 18 H 3.454546 3.718876 4.603401 5.563331 4.923356 19 H 2.701514 2.437020 4.043530 4.764534 4.877693 11 12 13 14 15 11 H 0.000000 12 C 2.134049 0.000000 13 H 2.492997 1.090270 0.000000 14 C 4.573096 2.441493 2.637681 0.000000 15 H 4.764529 2.701512 2.437014 1.080292 0.000000 16 H 5.563339 3.454554 3.718877 1.081282 1.798839 17 C 5.305334 3.781198 4.659368 2.942580 4.022834 18 H 6.007387 4.225586 4.930420 2.705500 3.728572 19 H 5.936742 4.664280 5.614509 4.022829 5.103054 16 17 18 19 16 H 0.000000 17 C 2.705526 0.000000 18 H 2.090218 1.081279 0.000000 19 H 3.728593 1.080288 1.798846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5440437 0.6032088 0.5940498 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0920277928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000368 0.000001 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119332307653E-01 A.U. after 11 cycles NFock= 10 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=1.48D-02 Max=2.55D-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=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.81D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.08D-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 16 0.000558698 0.000011361 0.000960720 2 8 0.000019523 -0.000005867 0.000145555 3 8 0.000757104 -0.000007784 0.000569668 4 6 -0.000214139 -0.000004642 -0.000281784 5 6 -0.000214657 0.000005499 -0.000282565 6 6 -0.000100093 -0.000007922 -0.000105828 7 1 -0.000008984 -0.000000846 -0.000010317 8 6 0.000028548 0.000005201 0.000061180 9 1 0.000013797 -0.000001211 0.000014333 10 6 0.000028722 -0.000005160 0.000061222 11 1 0.000013803 0.000001194 0.000014325 12 6 -0.000099537 0.000008243 -0.000105504 13 1 -0.000008906 0.000000872 -0.000010284 14 6 -0.000323286 0.000008642 -0.000431081 15 1 -0.000027551 0.000000692 -0.000038534 16 1 -0.000034829 0.000000736 -0.000044296 17 6 -0.000325362 -0.000007744 -0.000433455 18 1 -0.000035045 -0.000000640 -0.000044531 19 1 -0.000027806 -0.000000624 -0.000038825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960720 RMS 0.000231462 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 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 47 Maximum DWI gradient std dev = 0.005124363 at pt 95 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.28431 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.016234 0.000772 0.706502 2 8 0 3.157758 -0.000814 -0.114357 3 8 0 1.679619 -0.003851 2.069821 4 6 0 -0.836263 -0.743192 -0.881226 5 6 0 -0.836979 0.745155 -0.880214 6 6 0 -1.915810 1.416486 -0.134868 7 1 0 -1.902846 2.506656 -0.140856 8 6 0 -2.871634 0.728198 0.518021 9 1 0 -3.669295 1.227365 1.066678 10 6 0 -2.870872 -0.730099 0.517118 11 1 0 -3.667985 -1.230781 1.065190 12 6 0 -1.914357 -1.416575 -0.136662 13 1 0 -1.900243 -2.506726 -0.143990 14 6 0 0.096678 -1.469355 -1.520108 15 1 0 0.106482 -2.549555 -1.526478 16 1 0 0.905952 -1.042062 -2.095992 17 6 0 0.095357 1.473080 -1.517976 18 1 0 0.905117 1.047325 -2.094310 19 1 0 0.104125 2.553291 -1.522875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406019 0.000000 3 O 1.404268 2.637335 0.000000 4 C 3.348299 4.134177 3.947780 0.000000 5 C 3.348522 4.135327 3.949302 1.488347 0.000000 6 C 4.262995 5.267851 4.450294 2.527188 1.473127 7 H 4.728283 5.647816 4.901408 3.499608 2.187604 8 C 4.945293 6.106138 4.863937 2.874998 2.468839 9 H 5.827477 7.036470 5.579701 3.962763 3.470580 10 C 4.945083 6.105325 4.862643 2.468840 2.875001 11 H 5.827154 7.035262 5.577769 3.470581 3.962766 12 C 4.262551 5.266044 4.447585 1.473128 2.527190 13 H 4.727545 5.644807 4.897015 2.187607 3.499612 14 C 3.286908 3.674637 4.188197 1.343824 2.487013 15 H 3.890697 4.219058 4.678540 2.137303 3.487533 16 H 3.189703 3.175170 4.362389 2.144830 2.776701 17 C 3.287213 3.677066 4.190883 2.487011 1.343824 18 H 3.189734 3.176980 4.364036 2.776675 2.144815 19 H 3.891226 4.222801 4.682801 3.487527 2.137299 6 7 8 9 10 6 C 0.000000 7 H 1.090264 0.000000 8 C 1.346700 2.129690 0.000000 9 H 2.134054 2.493003 1.089245 0.000000 10 C 2.438248 3.441887 1.458297 2.184298 0.000000 11 H 3.393858 4.305659 2.184301 2.458146 1.089245 12 C 2.833062 3.923250 2.438245 3.393855 1.346700 13 H 3.923253 5.013384 3.441888 4.305658 2.129692 14 C 3.781148 4.659303 4.218303 5.305310 3.674663 15 H 4.664303 5.614501 4.877787 5.936840 4.043679 16 H 4.225258 4.930042 4.923113 6.007134 4.603267 17 C 2.441513 2.637718 3.674665 4.573118 4.218307 18 H 3.454464 3.718909 4.603255 5.563227 4.923097 19 H 2.701672 2.437230 4.043682 4.764721 4.877790 11 12 13 14 15 11 H 0.000000 12 C 2.134053 0.000000 13 H 2.493003 1.090267 0.000000 14 C 4.573114 2.441510 2.637714 0.000000 15 H 4.764715 2.701670 2.437222 1.080263 0.000000 16 H 5.563236 3.454472 3.718909 1.081270 1.798898 17 C 5.305313 3.781148 4.659304 2.942436 4.022659 18 H 6.007118 4.225236 4.930017 2.704988 3.727975 19 H 5.936843 4.664300 5.614498 4.022654 5.102848 16 17 18 19 16 H 0.000000 17 C 2.705015 0.000000 18 H 2.089388 1.081267 0.000000 19 H 3.727996 1.080258 1.798905 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5350961 0.6015254 0.5910829 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8047347891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000370 0.000001 -0.000498 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120356065897E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-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=1.48D-02 Max=2.55D-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=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.77D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-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 16 0.000542085 0.000012205 0.000930021 2 8 0.000012702 -0.000006205 0.000138002 3 8 0.000739319 -0.000008198 0.000547726 4 6 -0.000206705 -0.000004601 -0.000270471 5 6 -0.000207246 0.000005437 -0.000271307 6 6 -0.000096970 -0.000007705 -0.000102514 7 1 -0.000008657 -0.000000820 -0.000009910 8 6 0.000025798 0.000005014 0.000055216 9 1 0.000013099 -0.000001169 0.000013285 10 6 0.000025973 -0.000004965 0.000055281 11 1 0.000013104 0.000001155 0.000013278 12 6 -0.000096402 0.000008015 -0.000102150 13 1 -0.000008577 0.000000845 -0.000009872 14 6 -0.000312061 0.000008297 -0.000412640 15 1 -0.000026541 0.000000642 -0.000036740 16 1 -0.000033836 0.000000616 -0.000042415 17 6 -0.000314215 -0.000007456 -0.000415089 18 1 -0.000034061 -0.000000524 -0.000042655 19 1 -0.000026810 -0.000000580 -0.000037045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930021 RMS 0.000223784 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005296947 at pt 95 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.52867 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.021505 0.000899 0.715516 2 8 0 3.158254 -0.000942 -0.111938 3 8 0 1.694051 -0.004021 2.081097 4 6 0 -0.841679 -0.743172 -0.888276 5 6 0 -0.842413 0.745153 -0.887284 6 6 0 -1.918257 1.416481 -0.137613 7 1 0 -1.905526 2.506650 -0.143960 8 6 0 -2.871156 0.728200 0.519540 9 1 0 -3.666478 1.227355 1.071584 10 6 0 -2.870389 -0.730100 0.518639 11 1 0 -3.665163 -1.230777 1.070093 12 6 0 -1.916788 -1.416562 -0.139396 13 1 0 -1.902898 -2.506710 -0.147080 14 6 0 0.088626 -1.469274 -1.531009 15 1 0 0.098311 -2.549445 -1.537884 16 1 0 0.896098 -1.041661 -2.109160 17 6 0 0.087249 1.473025 -1.528946 18 1 0 0.895198 1.046953 -2.107562 19 1 0 0.095873 2.553207 -1.534382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406016 0.000000 3 O 1.404301 2.636911 0.000000 4 C 3.365057 4.141626 3.974096 0.000000 5 C 3.365249 4.142844 3.975700 1.488326 0.000000 6 C 4.272402 5.270741 4.470936 2.527176 1.473136 7 H 4.736988 5.650744 4.920498 3.499588 2.187604 8 C 4.950303 6.106079 4.880135 2.875006 2.468854 9 H 5.829590 7.034657 5.592018 3.962766 3.470594 10 C 4.950126 6.105231 4.878789 2.468855 2.875010 11 H 5.829317 7.033399 5.590012 3.470595 3.962769 12 C 4.272027 5.268850 4.468111 1.473137 2.527178 13 H 4.736360 5.647598 4.915919 2.187607 3.499592 14 C 3.308218 3.686785 4.215645 1.343799 2.486946 15 H 3.909059 4.229828 4.703466 2.137333 3.487495 16 H 3.214384 3.192075 4.389952 2.144649 2.776347 17 C 3.308490 3.689385 4.218517 2.486944 1.343800 18 H 3.214430 3.194061 4.391762 2.776319 2.144634 19 H 3.909523 4.233817 4.708001 3.487488 2.137329 6 7 8 9 10 6 C 0.000000 7 H 1.090261 0.000000 8 C 1.346699 2.129685 0.000000 9 H 2.134057 2.493009 1.089240 0.000000 10 C 2.438244 3.441881 1.458301 2.184293 0.000000 11 H 3.393849 4.305648 2.184295 2.458133 1.089240 12 C 2.833044 3.923230 2.438241 3.393845 1.346698 13 H 3.923233 5.013362 3.441882 4.305647 2.129687 14 C 3.781100 4.659240 4.218288 5.305289 3.674670 15 H 4.664320 5.614489 4.877877 5.936933 4.043820 16 H 4.224932 4.929667 4.922873 6.006884 4.603132 17 C 2.441528 2.637749 3.674673 4.573136 4.218292 18 H 3.454386 3.718939 4.603118 5.563129 4.922855 19 H 2.701820 2.437425 4.043823 4.764895 4.877880 11 12 13 14 15 11 H 0.000000 12 C 2.134056 0.000000 13 H 2.493009 1.090264 0.000000 14 C 4.573132 2.441525 2.637745 0.000000 15 H 4.764888 2.701817 2.437417 1.080236 0.000000 16 H 5.563138 3.454395 3.718939 1.081260 1.798953 17 C 5.305294 3.781101 4.659241 2.942300 4.022495 18 H 6.006866 4.224908 4.929640 2.704509 3.727417 19 H 5.936936 4.664317 5.614486 4.022489 5.102654 16 17 18 19 16 H 0.000000 17 C 2.704538 0.000000 18 H 2.088614 1.081257 0.000000 19 H 3.727440 1.080231 1.798961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5263328 0.5998165 0.5881246 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5194786344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000372 0.000001 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121344433690E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.55D-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=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-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 16 0.000525640 0.000013105 0.000900402 2 8 0.000006159 -0.000006572 0.000131099 3 8 0.000721998 -0.000008645 0.000526442 4 6 -0.000199593 -0.000004550 -0.000259759 5 6 -0.000200145 0.000005371 -0.000260617 6 6 -0.000094014 -0.000007507 -0.000099408 7 1 -0.000008361 -0.000000798 -0.000009551 8 6 0.000023370 0.000004861 0.000049788 9 1 0.000012458 -0.000001133 0.000012313 10 6 0.000023541 -0.000004801 0.000049872 11 1 0.000012469 0.000001120 0.000012315 12 6 -0.000093426 0.000007802 -0.000098988 13 1 -0.000008278 0.000000820 -0.000009505 14 6 -0.000301124 0.000007995 -0.000395004 15 1 -0.000025563 0.000000601 -0.000035049 16 1 -0.000032841 0.000000517 -0.000040594 17 6 -0.000303371 -0.000007213 -0.000397552 18 1 -0.000033078 -0.000000430 -0.000040842 19 1 -0.000025841 -0.000000545 -0.000035362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900402 RMS 0.000216386 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005497144 at pt 95 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 9.77302 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.026789 0.001041 0.724546 2 8 0 3.158648 -0.001083 -0.109585 3 8 0 1.708642 -0.004207 2.092361 4 6 0 -0.847097 -0.743152 -0.895286 5 6 0 -0.847851 0.745151 -0.894316 6 6 0 -1.920717 1.416477 -0.140371 7 1 0 -1.908211 2.506643 -0.147059 8 6 0 -2.870719 0.728202 0.520968 9 1 0 -3.663721 1.227345 1.076339 10 6 0 -2.869947 -0.730101 0.520069 11 1 0 -3.662400 -1.230773 1.074846 12 6 0 -1.919232 -1.416548 -0.142143 13 1 0 -1.905556 -2.506694 -0.150162 14 6 0 0.080583 -1.469197 -1.541817 15 1 0 0.090162 -2.549340 -1.549154 16 1 0 0.886228 -1.041284 -2.122272 17 6 0 0.079148 1.472972 -1.539829 18 1 0 0.885260 1.046603 -2.120765 19 1 0 0.087636 2.553128 -1.545760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406017 0.000000 3 O 1.404337 2.636493 0.000000 4 C 3.381849 4.148974 4.000484 0.000000 5 C 3.382006 4.150265 4.002178 1.488303 0.000000 6 C 4.281862 5.273554 4.491735 2.527163 1.473145 7 H 4.745731 5.653596 4.939736 3.499567 2.187604 8 C 4.955380 6.105958 4.896555 2.875014 2.468869 9 H 5.831765 7.032792 5.604579 3.962768 3.470608 10 C 4.955240 6.105071 4.895151 2.468870 2.875017 11 H 5.831547 7.031480 5.602490 3.470608 3.962772 12 C 4.281563 5.271571 4.488784 1.473146 2.527165 13 H 4.745228 5.650300 4.934955 2.187607 3.499571 14 C 3.329523 3.698802 4.243115 1.343776 2.486882 15 H 3.927427 4.240469 4.728405 2.137362 3.487456 16 H 3.239088 3.208865 4.417581 2.144480 2.776014 17 C 3.329757 3.701588 4.246188 2.486880 1.343777 18 H 3.239149 3.211041 4.419569 2.775984 2.144463 19 H 3.927818 4.244726 4.733238 3.487449 2.137357 6 7 8 9 10 6 C 0.000000 7 H 1.090258 0.000000 8 C 1.346698 2.129679 0.000000 9 H 2.134061 2.493014 1.089235 0.000000 10 C 2.438240 3.441876 1.458304 2.184287 0.000000 11 H 3.393839 4.305637 2.184290 2.458119 1.089235 12 C 2.833026 3.923210 2.438237 3.393835 1.346697 13 H 3.923213 5.013339 3.441876 4.305636 2.129682 14 C 3.781054 4.659180 4.218273 5.305270 3.674678 15 H 4.664334 5.614475 4.877962 5.937020 4.043954 16 H 4.224626 4.929314 4.922647 6.006649 4.603005 17 C 2.441543 2.637779 3.674681 4.573154 4.218278 18 H 3.454313 3.718966 4.602990 5.563036 4.922627 19 H 2.701958 2.437608 4.043957 4.765059 4.877965 11 12 13 14 15 11 H 0.000000 12 C 2.134059 0.000000 13 H 2.493015 1.090262 0.000000 14 C 4.573149 2.441540 2.637774 0.000000 15 H 4.765052 2.701955 2.437599 1.080211 0.000000 16 H 5.563047 3.454322 3.718965 1.081250 1.799005 17 C 5.305275 3.781055 4.659181 2.942170 4.022339 18 H 6.006628 4.224599 4.929285 2.704059 3.726893 19 H 5.937024 4.664331 5.614473 4.022333 5.102470 16 17 18 19 16 H 0.000000 17 C 2.704090 0.000000 18 H 2.087888 1.081247 0.000000 19 H 3.726917 1.080205 1.799013 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5177531 0.5980830 0.5851759 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2363335039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000374 0.000001 -0.000496 Rot= 1.000000 0.000001 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122298598168E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.33D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.57D-09 Max=6.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000509237 0.000014050 0.000871537 2 8 -0.000000237 -0.000006955 0.000124692 3 8 0.000704928 -0.000009123 0.000505559 4 6 -0.000192651 -0.000004497 -0.000249402 5 6 -0.000193223 0.000005294 -0.000250323 6 6 -0.000091206 -0.000007315 -0.000096487 7 1 -0.000008078 -0.000000777 -0.000009210 8 6 0.000021191 0.000004712 0.000044793 9 1 0.000011871 -0.000001100 0.000011417 10 6 0.000021369 -0.000004642 0.000044902 11 1 0.000011879 0.000001090 0.000011418 12 6 -0.000090590 0.000007602 -0.000096029 13 1 -0.000007992 0.000000798 -0.000009158 14 6 -0.000290369 0.000007733 -0.000377995 15 1 -0.000024606 0.000000567 -0.000033434 16 1 -0.000031830 0.000000431 -0.000038811 17 6 -0.000292716 -0.000007002 -0.000380638 18 1 -0.000032079 -0.000000350 -0.000039067 19 1 -0.000024896 -0.000000516 -0.000033762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871537 RMS 0.000209178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005723617 at pt 95 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.01737 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.032083 0.001199 0.733595 2 8 0 3.158933 -0.001237 -0.107297 3 8 0 1.723394 -0.004410 2.103613 4 6 0 -0.852518 -0.743131 -0.902257 5 6 0 -0.853293 0.745148 -0.901312 6 6 0 -1.923192 1.416472 -0.143145 7 1 0 -1.910904 2.506636 -0.150159 8 6 0 -2.870322 0.728204 0.522307 9 1 0 -3.661021 1.227336 1.080952 10 6 0 -2.869543 -0.730102 0.521411 11 1 0 -3.659693 -1.230770 1.079457 12 6 0 -1.921689 -1.416534 -0.144903 13 1 0 -1.908220 -2.506678 -0.153243 14 6 0 0.072554 -1.469122 -1.552532 15 1 0 0.082039 -2.549239 -1.560291 16 1 0 0.876354 -1.040927 -2.135315 17 6 0 0.071055 1.472922 -1.550624 18 1 0 0.875311 1.046274 -2.133906 19 1 0 0.079417 2.553051 -1.557015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406021 0.000000 3 O 1.404375 2.636077 0.000000 4 C 3.398671 4.156214 4.026945 0.000000 5 C 3.398790 4.157584 4.028737 1.488279 0.000000 6 C 4.291372 5.276285 4.512695 2.527149 1.473153 7 H 4.754512 5.656369 4.959129 3.499545 2.187604 8 C 4.960519 6.105768 4.913194 2.875020 2.468883 9 H 5.833995 7.030868 5.617380 3.962770 3.470621 10 C 4.960419 6.104838 4.911727 2.468884 2.875025 11 H 5.833840 7.029495 5.615201 3.470622 3.962774 12 C 4.291158 5.274201 4.509606 1.473154 2.527151 13 H 4.754147 5.652910 4.954125 2.187607 3.499550 14 C 3.350817 3.710678 4.270603 1.343755 2.486819 15 H 3.945797 4.250975 4.753356 2.137389 3.487418 16 H 3.263798 3.225521 4.445262 2.144321 2.775699 17 C 3.351009 3.713669 4.273896 2.486817 1.343756 18 H 3.263872 3.227902 4.447443 2.775666 2.144303 19 H 3.946106 4.255525 4.758515 3.487410 2.137384 6 7 8 9 10 6 C 0.000000 7 H 1.090256 0.000000 8 C 1.346697 2.129674 0.000000 9 H 2.134065 2.493020 1.089230 0.000000 10 C 2.438236 3.441869 1.458306 2.184281 0.000000 11 H 3.393829 4.305626 2.184285 2.458106 1.089229 12 C 2.833007 3.923188 2.438232 3.393824 1.346696 13 H 3.923192 5.013315 3.441870 4.305625 2.129677 14 C 3.781009 4.659121 4.218260 5.305252 3.674687 15 H 4.664346 5.614460 4.878041 5.937102 4.044080 16 H 4.224336 4.928981 4.922434 6.006427 4.602885 17 C 2.441558 2.637807 3.674690 4.573171 4.218265 18 H 3.454243 3.718992 4.602869 5.562949 4.922413 19 H 2.702090 2.437781 4.044084 4.765214 4.878044 11 12 13 14 15 11 H 0.000000 12 C 2.134063 0.000000 13 H 2.493020 1.090259 0.000000 14 C 4.573166 2.441554 2.637801 0.000000 15 H 4.765206 2.702086 2.437771 1.080187 0.000000 16 H 5.562960 3.454253 3.718990 1.081241 1.799054 17 C 5.305257 3.781010 4.659122 2.942046 4.022188 18 H 6.006404 4.224306 4.928949 2.703633 3.726396 19 H 5.937107 4.664343 5.614458 4.022182 5.102292 16 17 18 19 16 H 0.000000 17 C 2.703666 0.000000 18 H 2.087201 1.081238 0.000000 19 H 3.726421 1.080180 1.799063 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5093564 0.5963258 0.5822378 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9553735093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000375 0.000001 -0.000494 Rot= 1.000000 0.000001 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123219347986E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.32D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.76D-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 16 0.000492759 0.000015034 0.000843137 2 8 -0.000006526 -0.000007355 0.000118575 3 8 0.000687902 -0.000009627 0.000484976 4 6 -0.000185829 -0.000004422 -0.000239343 5 6 -0.000186423 0.000005208 -0.000240313 6 6 -0.000088459 -0.000007136 -0.000093652 7 1 -0.000007812 -0.000000758 -0.000008897 8 6 0.000019199 0.000004581 0.000040135 9 1 0.000011316 -0.000001069 0.000010567 10 6 0.000019377 -0.000004502 0.000040268 11 1 0.000011325 0.000001061 0.000010571 12 6 -0.000087823 0.000007411 -0.000093147 13 1 -0.000007723 0.000000777 -0.000008839 14 6 -0.000279675 0.000007482 -0.000361402 15 1 -0.000023659 0.000000537 -0.000031876 16 1 -0.000030795 0.000000361 -0.000037059 17 6 -0.000282134 -0.000006809 -0.000364157 18 1 -0.000031059 -0.000000282 -0.000037325 19 1 -0.000023961 -0.000000494 -0.000032219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843137 RMS 0.000202087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005970596 at pt 95 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.26172 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.037384 0.001373 0.742660 2 8 0 3.159103 -0.001406 -0.105074 3 8 0 1.738311 -0.004633 2.114850 4 6 0 -0.857940 -0.743110 -0.909191 5 6 0 -0.858738 0.745144 -0.908272 6 6 0 -1.925683 1.416467 -0.145937 7 1 0 -1.913608 2.506628 -0.153266 8 6 0 -2.869962 0.728205 0.523560 9 1 0 -3.658376 1.227327 1.085424 10 6 0 -2.869176 -0.730102 0.522667 11 1 0 -3.657041 -1.230766 1.083929 12 6 0 -1.924160 -1.416520 -0.147679 13 1 0 -1.910892 -2.506662 -0.156327 14 6 0 0.064542 -1.469049 -1.563151 15 1 0 0.073944 -2.549141 -1.571298 16 1 0 0.866485 -1.040587 -2.148279 17 6 0 0.062974 1.472874 -1.561331 18 1 0 0.865360 1.045961 -2.146975 19 1 0 0.071219 2.552978 -1.568150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406028 0.000000 3 O 1.404417 2.635664 0.000000 4 C 3.415519 4.163337 4.053480 0.000000 5 C 3.415596 4.164794 4.055379 1.488255 0.000000 6 C 4.300929 5.278928 4.533821 2.527134 1.473160 7 H 4.763331 5.659060 4.978684 3.499522 2.187604 8 C 4.965715 6.105500 4.930054 2.875026 2.468897 9 H 5.836277 7.028875 5.630423 3.962771 3.470634 10 C 4.965661 6.104524 4.928518 2.468898 2.875031 11 H 5.836190 7.027438 5.628146 3.470634 3.962775 12 C 4.300809 5.276735 4.530580 1.473162 2.527136 13 H 4.763119 5.655421 4.973437 2.187607 3.499527 14 C 3.372093 3.722402 4.298106 1.343736 2.486758 15 H 3.964168 4.261336 4.778319 2.137415 3.487379 16 H 3.288498 3.242019 4.472980 2.144172 2.775400 17 C 3.372237 3.725614 4.301638 2.486756 1.343737 18 H 3.288585 3.244626 4.475371 2.775365 2.144152 19 H 3.964383 4.266204 4.783833 3.487371 2.137410 6 7 8 9 10 6 C 0.000000 7 H 1.090253 0.000000 8 C 1.346697 2.129670 0.000000 9 H 2.134069 2.493026 1.089225 0.000000 10 C 2.438231 3.441863 1.458308 2.184275 0.000000 11 H 3.393820 4.305615 2.184279 2.458093 1.089224 12 C 2.832988 3.923166 2.438227 3.393814 1.346696 13 H 3.923170 5.013292 3.441864 4.305614 2.129673 14 C 3.780965 4.659063 4.218247 5.305235 3.674695 15 H 4.664355 5.614444 4.878116 5.937179 4.044200 16 H 4.224060 4.928664 4.922233 6.006216 4.602773 17 C 2.441573 2.637834 3.674699 4.573188 4.218253 18 H 3.454178 3.719017 4.602755 5.562866 4.922210 19 H 2.702215 2.437946 4.044204 4.765363 4.878120 11 12 13 14 15 11 H 0.000000 12 C 2.134067 0.000000 13 H 2.493027 1.090257 0.000000 14 C 4.573182 2.441568 2.637828 0.000000 15 H 4.765353 2.702210 2.437934 1.080164 0.000000 16 H 5.562879 3.454189 3.719015 1.081233 1.799101 17 C 5.305241 3.780967 4.659065 2.941924 4.022043 18 H 6.006191 4.224028 4.928629 2.703227 3.725924 19 H 5.937184 4.664353 5.614442 4.022036 5.102121 16 17 18 19 16 H 0.000000 17 C 2.703262 0.000000 18 H 2.086549 1.081229 0.000000 19 H 3.725950 1.080157 1.799110 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5011422 0.5945458 0.5793113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6766699397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000376 0.000001 -0.000493 Rot= 1.000000 0.000001 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124107158808E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.32D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-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 16 0.000476169 0.000016067 0.000815014 2 8 -0.000012807 -0.000007775 0.000112658 3 8 0.000670791 -0.000010164 0.000464508 4 6 -0.000179041 -0.000004354 -0.000229459 5 6 -0.000179659 0.000005121 -0.000230485 6 6 -0.000085761 -0.000006962 -0.000090870 7 1 -0.000007557 -0.000000738 -0.000008599 8 6 0.000017338 0.000004473 0.000035742 9 1 0.000010784 -0.000001039 0.000009758 10 6 0.000017521 -0.000004382 0.000035898 11 1 0.000010792 0.000001033 0.000009765 12 6 -0.000085096 0.000007228 -0.000090317 13 1 -0.000007463 0.000000758 -0.000008534 14 6 -0.000268967 0.000007247 -0.000345093 15 1 -0.000022713 0.000000515 -0.000030362 16 1 -0.000029736 0.000000296 -0.000035328 17 6 -0.000271551 -0.000006624 -0.000347970 18 1 -0.000030012 -0.000000227 -0.000035604 19 1 -0.000023032 -0.000000473 -0.000030720 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815014 RMS 0.000195058 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006249935 at pt 95 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.50607 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.042689 0.001567 0.751744 2 8 0 3.159149 -0.001591 -0.102919 3 8 0 1.753398 -0.004877 2.126072 4 6 0 -0.863362 -0.743089 -0.916088 5 6 0 -0.864184 0.745140 -0.915197 6 6 0 -1.928189 1.416462 -0.148749 7 1 0 -1.916325 2.506621 -0.156384 8 6 0 -2.869639 0.728207 0.524727 9 1 0 -3.655785 1.227318 1.089759 10 6 0 -2.868847 -0.730102 0.523838 11 1 0 -3.654444 -1.230762 1.088263 12 6 0 -1.926645 -1.416506 -0.150474 13 1 0 -1.913575 -2.506645 -0.159419 14 6 0 0.056553 -1.468978 -1.573672 15 1 0 0.065882 -2.549046 -1.582175 16 1 0 0.856629 -1.040262 -2.161151 17 6 0 0.054909 1.472826 -1.571947 18 1 0 0.855416 1.045663 -2.159961 19 1 0 0.063044 2.552906 -1.579166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406038 0.000000 3 O 1.404461 2.635251 0.000000 4 C 3.432391 4.170331 4.080089 0.000000 5 C 3.432420 4.171884 4.082105 1.488230 0.000000 6 C 4.310532 5.281476 4.555118 2.527118 1.473168 7 H 4.772188 5.661663 4.998410 3.499499 2.187604 8 C 4.970967 6.105148 4.947140 2.875031 2.468910 9 H 5.838607 7.026808 5.643715 3.962771 3.470646 10 C 4.970962 6.104121 4.945529 2.468912 2.875037 11 H 5.838596 7.025299 5.641329 3.470646 3.962776 12 C 4.310515 5.279162 4.551711 1.473169 2.527121 13 H 4.772146 5.657829 4.992896 2.187607 3.499504 14 C 3.393346 3.733958 4.325619 1.343717 2.486698 15 H 3.982533 4.271537 4.803291 2.137440 3.487341 16 H 3.313171 3.258336 4.500722 2.144030 2.775115 17 C 3.393436 3.737413 4.329413 2.486696 1.343719 18 H 3.313272 3.261188 4.503341 2.775077 2.144009 19 H 3.982646 4.276755 4.809194 3.487332 2.137434 6 7 8 9 10 6 C 0.000000 7 H 1.090250 0.000000 8 C 1.346697 2.129666 0.000000 9 H 2.134072 2.493032 1.089220 0.000000 10 C 2.438226 3.441856 1.458309 2.184269 0.000000 11 H 3.393810 4.305605 2.184273 2.458081 1.089219 12 C 2.832968 3.923144 2.438222 3.393804 1.346696 13 H 3.923149 5.013268 3.441857 4.305604 2.129669 14 C 3.780922 4.659006 4.218234 5.305218 3.674705 15 H 4.664363 5.614427 4.878187 5.937252 4.044315 16 H 4.223798 4.928361 4.922042 6.006016 4.602667 17 C 2.441587 2.637861 3.674708 4.573205 4.218241 18 H 3.454117 3.719041 4.602647 5.562788 4.922017 19 H 2.702334 2.438104 4.044320 4.765505 4.878192 11 12 13 14 15 11 H 0.000000 12 C 2.134071 0.000000 13 H 2.493033 1.090254 0.000000 14 C 4.573199 2.441582 2.637854 0.000000 15 H 4.765494 2.702329 2.438090 1.080142 0.000000 16 H 5.562802 3.454128 3.719038 1.081226 1.799146 17 C 5.305224 3.780924 4.659009 2.941805 4.021901 18 H 6.005989 4.223763 4.928323 2.702838 3.725471 19 H 5.937258 4.664360 5.614425 4.021893 5.101954 16 17 18 19 16 H 0.000000 17 C 2.702875 0.000000 18 H 2.085926 1.081222 0.000000 19 H 3.725499 1.080135 1.799155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4931106 0.5927435 0.5763971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4002951360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000376 0.000001 -0.000492 Rot= 1.000000 0.000001 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124962271255E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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=1.48D-02 Max=2.55D-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=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.31D-08 Max=2.98D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.39D-09 Max=6.60D-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 16 0.000459434 0.000017149 0.000787002 2 8 -0.000019125 -0.000008217 0.000106864 3 8 0.000653490 -0.000010733 0.000444050 4 6 -0.000172240 -0.000004266 -0.000219661 5 6 -0.000172882 0.000005022 -0.000220750 6 6 -0.000083082 -0.000006788 -0.000088118 7 1 -0.000007306 -0.000000720 -0.000008311 8 6 0.000015561 0.000004363 0.000031562 9 1 0.000010266 -0.000001011 0.000008978 10 6 0.000015750 -0.000004262 0.000031744 11 1 0.000010274 0.000001007 0.000008988 12 6 -0.000082387 0.000007045 -0.000087513 13 1 -0.000007208 0.000000739 -0.000008239 14 6 -0.000258185 0.000007012 -0.000328970 15 1 -0.000021768 0.000000492 -0.000028879 16 1 -0.000028645 0.000000241 -0.000033612 17 6 -0.000260907 -0.000006440 -0.000331982 18 1 -0.000028935 -0.000000177 -0.000033898 19 1 -0.000022103 -0.000000455 -0.000029255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787002 RMS 0.000188052 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006562522 at pt 143 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.75042 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.047996 0.001782 0.760846 2 8 0 3.159061 -0.001795 -0.100837 3 8 0 1.768663 -0.005146 2.137278 4 6 0 -0.868781 -0.743068 -0.922944 5 6 0 -0.869630 0.745136 -0.922086 6 6 0 -1.930713 1.416457 -0.151583 7 1 0 -1.919057 2.506613 -0.159517 8 6 0 -2.869355 0.728208 0.525807 9 1 0 -3.653252 1.227310 1.093955 10 6 0 -2.868556 -0.730102 0.524923 11 1 0 -3.651902 -1.230758 1.092460 12 6 0 -1.929147 -1.416491 -0.153288 13 1 0 -1.916271 -2.506629 -0.162522 14 6 0 0.048592 -1.468907 -1.584091 15 1 0 0.057857 -2.548953 -1.592921 16 1 0 0.846799 -1.039951 -2.173919 17 6 0 0.046865 1.472780 -1.582469 18 1 0 0.845489 1.045377 -2.172853 19 1 0 0.054895 2.552837 -1.590064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406050 0.000000 3 O 1.404507 2.634839 0.000000 4 C 3.449280 4.177182 4.106774 0.000000 5 C 3.449257 4.178840 4.108919 1.488204 0.000000 6 C 4.320180 5.283920 4.576595 2.527102 1.473174 7 H 4.781083 5.664171 5.018314 3.499475 2.187604 8 C 4.976272 6.104702 4.964459 2.875036 2.468923 9 H 5.840984 7.024659 5.657263 3.962770 3.470657 10 C 4.976323 6.103619 4.962766 2.468924 2.875042 11 H 5.841058 7.023071 5.654758 3.470658 3.962776 12 C 4.320278 5.281474 4.573006 1.473175 2.527105 13 H 4.781228 5.660123 5.012507 2.187607 3.499481 14 C 3.414567 3.745327 4.353140 1.343700 2.486638 15 H 4.000890 4.281565 4.828270 2.137463 3.487302 16 H 3.337803 3.274445 4.528474 2.143896 2.774842 17 C 3.414598 3.749049 4.357220 2.486636 1.343702 18 H 3.337918 3.277565 4.531343 2.774801 2.143874 19 H 4.000888 4.287165 4.834600 3.487293 2.137457 6 7 8 9 10 6 C 0.000000 7 H 1.090248 0.000000 8 C 1.346697 2.129662 0.000000 9 H 2.134076 2.493038 1.089215 0.000000 10 C 2.438221 3.441850 1.458310 2.184263 0.000000 11 H 3.393801 4.305594 2.184267 2.458068 1.089214 12 C 2.832949 3.923122 2.438216 3.393794 1.346696 13 H 3.923127 5.013243 3.441851 4.305593 2.129665 14 C 3.780880 4.658950 4.218222 5.305201 3.674714 15 H 4.664369 5.614409 4.878255 5.937322 4.044425 16 H 4.223547 4.928072 4.921860 6.005825 4.602566 17 C 2.441602 2.637888 3.674718 4.573223 4.218230 18 H 3.454059 3.719065 4.602545 5.562715 4.921833 19 H 2.702448 2.438255 4.044431 4.765641 4.878260 11 12 13 14 15 11 H 0.000000 12 C 2.134074 0.000000 13 H 2.493039 1.090252 0.000000 14 C 4.573215 2.441596 2.637880 0.000000 15 H 4.765630 2.702443 2.438240 1.080122 0.000000 16 H 5.562729 3.454071 3.719061 1.081220 1.799188 17 C 5.305209 3.780882 4.658953 2.941688 4.021762 18 H 6.005796 4.223510 4.928031 2.702463 3.725036 19 H 5.937329 4.664366 5.614407 4.021753 5.101792 16 17 18 19 16 H 0.000000 17 C 2.702503 0.000000 18 H 2.085328 1.081215 0.000000 19 H 3.725066 1.080114 1.799199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4852620 0.5909195 0.5734961 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1263231953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000377 0.000001 -0.000490 Rot= 1.000000 0.000001 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125784760091E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=1.48D-02 Max=2.55D-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=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.31D-08 Max=3.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.32D-09 Max=6.51D-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 16 0.000442554 0.000018274 0.000758993 2 8 -0.000025512 -0.000008676 0.000101143 3 8 0.000635927 -0.000011334 0.000423522 4 6 -0.000165386 -0.000004176 -0.000209910 5 6 -0.000166060 0.000004923 -0.000211065 6 6 -0.000080406 -0.000006613 -0.000085364 7 1 -0.000007059 -0.000000702 -0.000008028 8 6 0.000013832 0.000004257 0.000027552 9 1 0.000009753 -0.000000982 0.000008225 10 6 0.000014027 -0.000004144 0.000027762 11 1 0.000009761 0.000000980 0.000008237 12 6 -0.000079676 0.000006861 -0.000084705 13 1 -0.000006957 0.000000720 -0.000007949 14 6 -0.000247294 0.000006776 -0.000312956 15 1 -0.000020816 0.000000472 -0.000027418 16 1 -0.000027523 0.000000193 -0.000031907 17 6 -0.000250164 -0.000006255 -0.000316113 18 1 -0.000027830 -0.000000132 -0.000032205 19 1 -0.000021170 -0.000000439 -0.000027814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758993 RMS 0.000181043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006915708 at pt 143 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 10.99477 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.053302 0.002021 0.769968 2 8 0 3.158827 -0.002019 -0.098835 3 8 0 1.784112 -0.005441 2.148466 4 6 0 -0.874194 -0.743046 -0.929760 5 6 0 -0.875073 0.745132 -0.928937 6 6 0 -1.933255 1.416452 -0.154442 7 1 0 -1.921806 2.506606 -0.162668 8 6 0 -2.869113 0.728209 0.526798 9 1 0 -3.650778 1.227301 1.098009 10 6 0 -2.868305 -0.730101 0.525920 11 1 0 -3.649421 -1.230754 1.096516 12 6 0 -1.931664 -1.416477 -0.156124 13 1 0 -1.918979 -2.506612 -0.165639 14 6 0 0.040664 -1.468837 -1.594402 15 1 0 0.049875 -2.548862 -1.603534 16 1 0 0.837004 -1.039650 -2.186571 17 6 0 0.038846 1.472734 -1.592893 18 1 0 0.835587 1.045102 -2.185639 19 1 0 0.046777 2.552769 -1.600844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406065 0.000000 3 O 1.404556 2.634428 0.000000 4 C 3.466184 4.183875 4.133537 0.000000 5 C 3.466103 4.185648 4.135823 1.488178 0.000000 6 C 4.329871 5.286251 4.598259 2.527085 1.473181 7 H 4.790014 5.666577 5.038408 3.499451 2.187603 8 C 4.981631 6.104154 4.982023 2.875040 2.468935 9 H 5.843411 7.022420 5.671080 3.962769 3.470668 10 C 4.981744 6.103010 4.980238 2.468937 2.875046 11 H 5.843579 7.020747 5.668445 3.470668 3.962775 12 C 4.330096 5.283660 4.594469 1.473182 2.527088 13 H 4.790367 5.662293 5.032278 2.187607 3.499457 14 C 3.435750 3.756490 4.380662 1.343684 2.486580 15 H 4.019233 4.291399 4.853254 2.137486 3.487264 16 H 3.362377 3.290316 4.556221 2.143770 2.774581 17 C 3.435715 3.760503 4.385057 2.486577 1.343686 18 H 3.362508 3.293730 4.559365 2.774537 2.143745 19 H 4.019105 4.297421 4.860051 3.487254 2.137480 6 7 8 9 10 6 C 0.000000 7 H 1.090245 0.000000 8 C 1.346698 2.129659 0.000000 9 H 2.134080 2.493045 1.089209 0.000000 10 C 2.438216 3.441843 1.458311 2.184257 0.000000 11 H 3.393791 4.305584 2.184261 2.458056 1.089209 12 C 2.832930 3.923100 2.438211 3.393784 1.346697 13 H 3.923105 5.013219 3.441844 4.305583 2.129662 14 C 3.780838 4.658894 4.218211 5.305185 3.674724 15 H 4.664374 5.614390 4.878320 5.937389 4.044532 16 H 4.223307 4.927794 4.921687 6.005642 4.602471 17 C 2.441617 2.637914 3.674729 4.573240 4.218219 18 H 3.454005 3.719089 4.602449 5.562645 4.921657 19 H 2.702559 2.438401 4.044538 4.765773 4.878326 11 12 13 14 15 11 H 0.000000 12 C 2.134078 0.000000 13 H 2.493046 1.090250 0.000000 14 C 4.573232 2.441611 2.637905 0.000000 15 H 4.765760 2.702552 2.438384 1.080103 0.000000 16 H 5.562661 3.454018 3.719085 1.081214 1.799229 17 C 5.305194 3.780840 4.658898 2.941572 4.021625 18 H 6.005611 4.223267 4.927749 2.702102 3.724617 19 H 5.937396 4.664371 5.614387 4.021616 5.101633 16 17 18 19 16 H 0.000000 17 C 2.702144 0.000000 18 H 2.084753 1.081209 0.000000 19 H 3.724649 1.080094 1.799240 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4775972 0.5890744 0.5706092 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8548310674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000377 0.000001 -0.000488 Rot= 1.000000 0.000001 -0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126574595256E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.30D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.39D-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 16 0.000425544 0.000019442 0.000730916 2 8 -0.000031979 -0.000009152 0.000095470 3 8 0.000618058 -0.000011967 0.000402874 4 6 -0.000158463 -0.000004071 -0.000200162 5 6 -0.000159167 0.000004816 -0.000201387 6 6 -0.000077719 -0.000006435 -0.000082596 7 1 -0.000006815 -0.000000684 -0.000007748 8 6 0.000012121 0.000004151 0.000023686 9 1 0.000009239 -0.000000953 0.000007490 10 6 0.000012319 -0.000004026 0.000023924 11 1 0.000009248 0.000000954 0.000007505 12 6 -0.000076952 0.000006672 -0.000081877 13 1 -0.000006707 0.000000700 -0.000007661 14 6 -0.000236270 0.000006530 -0.000297012 15 1 -0.000019858 0.000000453 -0.000025975 16 1 -0.000026368 0.000000148 -0.000030208 17 6 -0.000239303 -0.000006062 -0.000300329 18 1 -0.000026694 -0.000000092 -0.000030521 19 1 -0.000020232 -0.000000425 -0.000026390 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730916 RMS 0.000174015 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007315005 at pt 143 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.23912 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.058606 0.002286 0.779110 2 8 0 3.158433 -0.002266 -0.096918 3 8 0 1.799756 -0.005767 2.159636 4 6 0 -0.879599 -0.743024 -0.936532 5 6 0 -0.880511 0.745127 -0.935747 6 6 0 -1.935817 1.416447 -0.157326 7 1 0 -1.924574 2.506598 -0.165840 8 6 0 -2.868914 0.728211 0.527697 9 1 0 -3.648371 1.227294 1.101917 10 6 0 -2.868097 -0.730100 0.526826 11 1 0 -3.647005 -1.230749 1.100427 12 6 0 -1.934198 -1.416462 -0.158982 13 1 0 -1.921703 -2.506595 -0.168770 14 6 0 0.032775 -1.468769 -1.604600 15 1 0 0.041941 -2.548773 -1.614009 16 1 0 0.827256 -1.039361 -2.199093 17 6 0 0.030857 1.472688 -1.603215 18 1 0 0.825721 1.044837 -2.198309 19 1 0 0.038694 2.552702 -1.611503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406082 0.000000 3 O 1.404607 2.634019 0.000000 4 C 3.483097 4.190391 4.160379 0.000000 5 C 3.482953 4.192291 4.162820 1.488152 0.000000 6 C 4.339606 5.288457 4.620120 2.527068 1.473186 7 H 4.798982 5.668872 5.058700 3.499426 2.187602 8 C 4.987046 6.103495 4.999843 2.875043 2.468947 9 H 5.845890 7.020086 5.685182 3.962767 3.470678 10 C 4.987227 6.102283 4.997957 2.468949 2.875050 11 H 5.846162 7.018318 5.682403 3.470678 3.962774 12 C 4.339971 5.285707 4.616110 1.473188 2.527071 13 H 4.799565 5.664328 5.052215 2.187606 3.499433 14 C 3.456886 3.767422 4.408182 1.343669 2.486522 15 H 4.037556 4.301021 4.878237 2.137509 3.487225 16 H 3.386878 3.305917 4.583950 2.143649 2.774331 17 C 3.456779 3.771757 4.412922 2.486520 1.343671 18 H 3.387026 3.309654 4.587396 2.774283 2.143623 19 H 4.037289 4.307505 4.885550 3.487214 2.137502 6 7 8 9 10 6 C 0.000000 7 H 1.090242 0.000000 8 C 1.346698 2.129655 0.000000 9 H 2.134084 2.493051 1.089204 0.000000 10 C 2.438211 3.441836 1.458311 2.184250 0.000000 11 H 3.393782 4.305574 2.184255 2.458044 1.089204 12 C 2.832910 3.923078 2.438205 3.393774 1.346697 13 H 3.923084 5.013195 3.441837 4.305572 2.129660 14 C 3.780797 4.658840 4.218200 5.305170 3.674734 15 H 4.664378 5.614371 4.878382 5.937453 4.044635 16 H 4.223076 4.927526 4.921521 6.005467 4.602381 17 C 2.441632 2.637940 3.674739 4.573257 4.218209 18 H 3.453953 3.719113 4.602357 5.562579 4.921489 19 H 2.702665 2.438542 4.044642 4.765900 4.878389 11 12 13 14 15 11 H 0.000000 12 C 2.134082 0.000000 13 H 2.493052 1.090248 0.000000 14 C 4.573249 2.441625 2.637930 0.000000 15 H 4.765887 2.702658 2.438523 1.080084 0.000000 16 H 5.562596 3.453967 3.719108 1.081209 1.799269 17 C 5.305179 3.780799 4.658843 2.941458 4.021491 18 H 6.005433 4.223033 4.927478 2.701753 3.724212 19 H 5.937461 4.664375 5.614368 4.021481 5.101477 16 17 18 19 16 H 0.000000 17 C 2.701798 0.000000 18 H 2.084199 1.081203 0.000000 19 H 3.724246 1.080074 1.799280 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4701176 0.5872086 0.5677370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5859001025 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000377 0.000001 -0.000486 Rot= 1.000000 0.000001 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127331694212E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-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=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.10D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.10D-09 Max=6.21D-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 16 0.000408446 0.000020655 0.000702732 2 8 -0.000038533 -0.000009646 0.000089846 3 8 0.000599864 -0.000012633 0.000382073 4 6 -0.000151457 -0.000003960 -0.000190396 5 6 -0.000152196 0.000004704 -0.000191704 6 6 -0.000075021 -0.000006247 -0.000079800 7 1 -0.000006570 -0.000000665 -0.000007468 8 6 0.000010400 0.000004042 0.000019943 9 1 0.000008721 -0.000000923 0.000006775 10 6 0.000010606 -0.000003904 0.000020212 11 1 0.000008730 0.000000926 0.000006793 12 6 -0.000074209 0.000006478 -0.000079021 13 1 -0.000006456 0.000000680 -0.000007373 14 6 -0.000225110 0.000006278 -0.000281117 15 1 -0.000018892 0.000000433 -0.000024544 16 1 -0.000025182 0.000000108 -0.000028518 17 6 -0.000228323 -0.000005860 -0.000284606 18 1 -0.000025529 -0.000000055 -0.000028845 19 1 -0.000019288 -0.000000410 -0.000024983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702732 RMS 0.000166963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007770230 at pt 143 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.48347 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.063906 0.002580 0.788275 2 8 0 3.157866 -0.002538 -0.095098 3 8 0 1.815605 -0.006127 2.170787 4 6 0 -0.884993 -0.743002 -0.943256 5 6 0 -0.885941 0.745122 -0.942514 6 6 0 -1.938399 1.416442 -0.160237 7 1 0 -1.927362 2.506591 -0.169034 8 6 0 -2.868764 0.728212 0.528500 9 1 0 -3.646037 1.227286 1.105672 10 6 0 -2.867937 -0.730099 0.527638 11 1 0 -3.644660 -1.230745 1.104186 12 6 0 -1.936751 -1.416448 -0.161864 13 1 0 -1.924443 -2.506578 -0.171919 14 6 0 0.024933 -1.468701 -1.614676 15 1 0 0.034063 -2.548686 -1.624342 16 1 0 0.817567 -1.039081 -2.211471 17 6 0 0.022905 1.472643 -1.613429 18 1 0 0.815901 1.044582 -2.210849 19 1 0 0.030650 2.552637 -1.622038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406101 0.000000 3 O 1.404660 2.633611 0.000000 4 C 3.500014 4.196709 4.187300 0.000000 5 C 3.499800 4.198748 4.189913 1.488125 0.000000 6 C 4.349383 5.290526 4.642190 2.527050 1.473192 7 H 4.807987 5.671044 5.079204 3.499401 2.187601 8 C 4.992521 6.102716 5.017936 2.875045 2.468958 9 H 5.848427 7.017649 5.699588 3.962765 3.470688 10 C 4.992778 6.101430 5.015939 2.468960 2.875053 11 H 5.848814 7.015777 5.696650 3.470688 3.962772 12 C 4.349904 5.287600 4.637935 1.473193 2.527054 13 H 4.808823 5.666214 5.072326 2.187605 3.499408 14 C 3.477966 3.778097 4.435691 1.343655 2.486465 15 H 4.055852 4.310406 4.903213 2.137530 3.487186 16 H 3.411289 3.321213 4.611644 2.143535 2.774090 17 C 3.477781 3.782786 4.440814 2.486462 1.343657 18 H 3.411455 3.325306 4.615423 2.774039 2.143506 19 H 4.055433 4.317400 4.911096 3.487175 2.137523 6 7 8 9 10 6 C 0.000000 7 H 1.090240 0.000000 8 C 1.346699 2.129653 0.000000 9 H 2.134088 2.493058 1.089199 0.000000 10 C 2.438207 3.441830 1.458312 2.184243 0.000000 11 H 3.393772 4.305564 2.184249 2.458031 1.089198 12 C 2.832891 3.923056 2.438200 3.393764 1.346698 13 H 3.923063 5.013171 3.441831 4.305562 2.129657 14 C 3.780756 4.658785 4.218189 5.305154 3.674744 15 H 4.664381 5.614350 4.878442 5.937514 4.044735 16 H 4.222855 4.927268 4.921362 6.005299 4.602296 17 C 2.441647 2.637966 3.674750 4.573275 4.218200 18 H 3.453905 3.719136 4.602269 5.562516 4.921328 19 H 2.702768 2.438679 4.044743 4.766024 4.878450 11 12 13 14 15 11 H 0.000000 12 C 2.134086 0.000000 13 H 2.493059 1.090246 0.000000 14 C 4.573265 2.441639 2.637955 0.000000 15 H 4.766009 2.702760 2.438657 1.080067 0.000000 16 H 5.562534 3.453920 3.719131 1.081205 1.799307 17 C 5.305165 3.780759 4.658789 2.941345 4.021359 18 H 6.005262 4.222807 4.927216 2.701414 3.723820 19 H 5.937523 4.664377 5.614347 4.021349 5.101325 16 17 18 19 16 H 0.000000 17 C 2.701463 0.000000 18 H 2.083664 1.081199 0.000000 19 H 3.723857 1.080056 1.799319 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4628252 0.5853222 0.5648804 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3196189538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000377 0.000001 -0.000484 Rot= 1.000000 0.000001 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128055963785E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.55D-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=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.13D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.28D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.07D-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 16 0.000391305 0.000021913 0.000674438 2 8 -0.000045159 -0.000010158 0.000084286 3 8 0.000581349 -0.000013335 0.000361110 4 6 -0.000144376 -0.000003841 -0.000180618 5 6 -0.000145149 0.000004580 -0.000182011 6 6 -0.000072307 -0.000006049 -0.000076970 7 1 -0.000006327 -0.000000644 -0.000007189 8 6 0.000008652 0.000003930 0.000016313 9 1 0.000008195 -0.000000892 0.000006075 10 6 0.000008870 -0.000003776 0.000016614 11 1 0.000008203 0.000000897 0.000006098 12 6 -0.000071446 0.000006275 -0.000076126 13 1 -0.000006205 0.000000660 -0.000007085 14 6 -0.000213814 0.000006016 -0.000265263 15 1 -0.000017919 0.000000415 -0.000023125 16 1 -0.000023970 0.000000069 -0.000026837 17 6 -0.000217229 -0.000005643 -0.000268941 18 1 -0.000024335 -0.000000025 -0.000027181 19 1 -0.000018339 -0.000000394 -0.000023588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674438 RMS 0.000159893 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008290493 at pt 143 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.72782 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.069202 0.002907 0.797463 2 8 0 3.157109 -0.002838 -0.093382 3 8 0 1.831671 -0.006525 2.181916 4 6 0 -0.890372 -0.742980 -0.949928 5 6 0 -0.891360 0.745118 -0.949234 6 6 0 -1.941005 1.416438 -0.163177 7 1 0 -1.930173 2.506584 -0.172253 8 6 0 -2.868669 0.728214 0.529202 9 1 0 -3.643785 1.227279 1.109264 10 6 0 -2.867830 -0.730097 0.528350 11 1 0 -3.642397 -1.230739 1.107785 12 6 0 -1.939323 -1.416433 -0.164770 13 1 0 -1.927200 -2.506561 -0.175086 14 6 0 0.017146 -1.468633 -1.624623 15 1 0 0.026247 -2.548600 -1.634524 16 1 0 0.807949 -1.038811 -2.223689 17 6 0 0.014994 1.472600 -1.623529 18 1 0 0.806139 1.044335 -2.223246 19 1 0 0.022650 2.552574 -1.632445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406122 0.000000 3 O 1.404714 2.633208 0.000000 4 C 3.516930 4.202806 4.214301 0.000000 5 C 3.516640 4.204999 4.217104 1.488098 0.000000 6 C 4.359204 5.292445 4.664479 2.527032 1.473197 7 H 4.817027 5.673082 5.099931 3.499376 2.187600 8 C 4.998060 6.101806 5.036318 2.875047 2.468969 9 H 5.851027 7.015105 5.714321 3.962761 3.470697 10 C 4.998400 6.100438 5.034198 2.468971 2.875056 11 H 5.851542 7.013118 5.711207 3.470697 3.962769 12 C 4.359896 5.289326 4.659954 1.473198 2.527036 13 H 4.818144 5.667936 5.092618 2.187604 3.499383 14 C 3.498981 3.788485 4.463183 1.343642 2.486408 15 H 4.074115 4.319527 4.928176 2.137551 3.487148 16 H 3.435591 3.336165 4.639286 2.143426 2.773858 17 C 3.498709 3.793567 4.468729 2.486406 1.343645 18 H 3.435780 3.340651 4.643434 2.773803 2.143395 19 H 4.073528 4.327086 4.936689 3.487135 2.137543 6 7 8 9 10 6 C 0.000000 7 H 1.090237 0.000000 8 C 1.346700 2.129650 0.000000 9 H 2.134092 2.493065 1.089194 0.000000 10 C 2.438202 3.441823 1.458311 2.184236 0.000000 11 H 3.393763 4.305554 2.184242 2.458019 1.089193 12 C 2.832872 3.923035 2.438194 3.393754 1.346699 13 H 3.923041 5.013146 3.441824 4.305552 2.129655 14 C 3.780716 4.658732 4.218178 5.305139 3.674754 15 H 4.664383 5.614330 4.878499 5.937572 4.044831 16 H 4.222641 4.927020 4.921209 6.005137 4.602214 17 C 2.441661 2.637992 3.674761 4.573292 4.218190 18 H 3.453859 3.719160 4.602186 5.562456 4.921173 19 H 2.702868 2.438810 4.044840 4.766143 4.878508 11 12 13 14 15 11 H 0.000000 12 C 2.134089 0.000000 13 H 2.493066 1.090244 0.000000 14 C 4.573281 2.441653 2.637979 0.000000 15 H 4.766126 2.702859 2.438787 1.080051 0.000000 16 H 5.562475 3.453875 3.719154 1.081202 1.799344 17 C 5.305151 3.780720 4.658736 2.941234 4.021230 18 H 6.005098 4.222590 4.926963 2.701087 3.723440 19 H 5.937583 4.664379 5.614326 4.021219 5.101176 16 17 18 19 16 H 0.000000 17 C 2.701139 0.000000 18 H 2.083146 1.081195 0.000000 19 H 3.723480 1.080038 1.799357 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4557225 0.5834156 0.5620401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0560817189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000377 0.000001 -0.000481 Rot= 1.000000 0.000001 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128747346407E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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=1.48D-02 Max=2.55D-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=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.16D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.27D-08 Max=3.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.51D-09 Max=5.91D-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 16 0.000374196 0.000023220 0.000646055 2 8 -0.000051843 -0.000010689 0.000078822 3 8 0.000562530 -0.000014073 0.000339985 4 6 -0.000137221 -0.000003703 -0.000170824 5 6 -0.000138039 0.000004456 -0.000172315 6 6 -0.000069583 -0.000005840 -0.000074113 7 1 -0.000006082 -0.000000623 -0.000006906 8 6 0.000006869 0.000003812 0.000012791 9 1 0.000007657 -0.000000859 0.000005394 10 6 0.000007095 -0.000003642 0.000013128 11 1 0.000007667 0.000000867 0.000005420 12 6 -0.000068668 0.000006058 -0.000073196 13 1 -0.000005954 0.000000637 -0.000006794 14 6 -0.000202413 0.000005737 -0.000249474 15 1 -0.000016939 0.000000394 -0.000021717 16 1 -0.000022729 0.000000036 -0.000025167 17 6 -0.000206039 -0.000005415 -0.000253355 18 1 -0.000023120 0.000000007 -0.000025527 19 1 -0.000017386 -0.000000380 -0.000022208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646055 RMS 0.000152814 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008889562 at pt 143 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 11.97217 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.074492 0.003271 0.806675 2 8 0 3.156145 -0.003170 -0.091783 3 8 0 1.847967 -0.006966 2.193022 4 6 0 -0.895731 -0.742957 -0.956544 5 6 0 -0.896764 0.745113 -0.955903 6 6 0 -1.943635 1.416434 -0.166147 7 1 0 -1.933009 2.506577 -0.175498 8 6 0 -2.868634 0.728216 0.529796 9 1 0 -3.641625 1.227272 1.112685 10 6 0 -2.867783 -0.730095 0.528956 11 1 0 -3.640225 -1.230734 1.111213 12 6 0 -1.941917 -1.416418 -0.167701 13 1 0 -1.929976 -2.506544 -0.178272 14 6 0 0.009422 -1.468567 -1.634431 15 1 0 0.018503 -2.548516 -1.644546 16 1 0 0.798418 -1.038549 -2.235730 17 6 0 0.007132 1.472557 -1.633506 18 1 0 0.796446 1.044097 -2.235486 19 1 0 0.014701 2.552512 -1.642718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406144 0.000000 3 O 1.404770 2.632808 0.000000 4 C 3.533839 4.208657 4.241382 0.000000 5 C 3.533464 4.211022 4.244396 1.488071 0.000000 6 C 4.369068 5.294201 4.687002 2.527014 1.473202 7 H 4.826103 5.674974 5.120895 3.499350 2.187599 8 C 5.003668 6.100758 5.055011 2.875048 2.468979 9 H 5.853701 7.012447 5.729406 3.962757 3.470705 10 C 5.004102 6.099299 5.052754 2.468981 2.875058 11 H 5.854357 7.010332 5.726096 3.470705 3.962766 12 C 4.369950 5.290866 4.682177 1.473203 2.527019 13 H 4.827531 5.669479 5.113099 2.187603 3.499358 14 C 3.519917 3.798555 4.490648 1.343630 2.486353 15 H 4.092333 4.328355 4.953115 2.137572 3.487110 16 H 3.459765 3.350730 4.666857 2.143322 2.773634 17 C 3.519553 3.804071 4.496662 2.486351 1.343632 18 H 3.459980 3.355653 4.671414 2.773575 2.143288 19 H 4.091564 4.336541 4.962328 3.487096 2.137563 6 7 8 9 10 6 C 0.000000 7 H 1.090235 0.000000 8 C 1.346701 2.129648 0.000000 9 H 2.134096 2.493072 1.089189 0.000000 10 C 2.438197 3.441816 1.458311 2.184228 0.000000 11 H 3.393754 4.305543 2.184235 2.458007 1.089188 12 C 2.832853 3.923013 2.438188 3.393743 1.346700 13 H 3.923020 5.013122 3.441818 4.305542 2.129654 14 C 3.780677 4.658679 4.218167 5.305123 3.674764 15 H 4.664384 5.614309 4.878554 5.937629 4.044925 16 H 4.222436 4.926780 4.921063 6.004982 4.602136 17 C 2.441676 2.638016 3.674772 4.573309 4.218181 18 H 3.453816 3.719183 4.602106 5.562399 4.921024 19 H 2.702964 2.438938 4.044934 4.766259 4.878564 11 12 13 14 15 11 H 0.000000 12 C 2.134093 0.000000 13 H 2.493073 1.090242 0.000000 14 C 4.573297 2.441667 2.638002 0.000000 15 H 4.766240 2.702954 2.438912 1.080035 0.000000 16 H 5.562419 3.453833 3.719176 1.081199 1.799380 17 C 5.305137 3.780681 4.658684 2.941125 4.021104 18 H 6.004940 4.222381 4.926719 2.700770 3.723074 19 H 5.937640 4.664379 5.614305 4.021092 5.101031 16 17 18 19 16 H 0.000000 17 C 2.700826 0.000000 18 H 2.082647 1.081192 0.000000 19 H 3.723117 1.080021 1.799394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4488128 0.5814888 0.5592169 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7953931963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000376 0.000001 -0.000478 Rot= 1.000000 0.000001 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129405840574E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=1.48D-02 Max=2.55D-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=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.18D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.26D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.39D-09 Max=6.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000357183 0.000024578 0.000617615 2 8 -0.000058557 -0.000011239 0.000073503 3 8 0.000543446 -0.000014852 0.000318714 4 6 -0.000130017 -0.000003556 -0.000161037 5 6 -0.000130881 0.000004324 -0.000162631 6 6 -0.000066852 -0.000005616 -0.000071226 7 1 -0.000005839 -0.000000601 -0.000006623 8 6 0.000005040 0.000003683 0.000009380 9 1 0.000007108 -0.000000823 0.000004733 10 6 0.000005274 -0.000003497 0.000009754 11 1 0.000007118 0.000000834 0.000004761 12 6 -0.000065878 0.000005830 -0.000070232 13 1 -0.000005701 0.000000613 -0.000006501 14 6 -0.000190924 0.000005449 -0.000233768 15 1 -0.000015955 0.000000374 -0.000020323 16 1 -0.000021467 0.000000005 -0.000023512 17 6 -0.000194785 -0.000005175 -0.000237872 18 1 -0.000021885 0.000000035 -0.000023890 19 1 -0.000016431 -0.000000365 -0.000020843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617615 RMS 0.000145742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009581953 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.21652 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.079775 0.003677 0.815911 2 8 0 3.154956 -0.003538 -0.090312 3 8 0 1.864507 -0.007457 2.204101 4 6 0 -0.901066 -0.742935 -0.963097 5 6 0 -0.902149 0.745109 -0.962516 6 6 0 -1.946292 1.416430 -0.169149 7 1 0 -1.935872 2.506570 -0.178772 8 6 0 -2.868667 0.728218 0.530276 9 1 0 -3.639570 1.227265 1.115921 10 6 0 -2.867803 -0.730092 0.529450 11 1 0 -3.638157 -1.230728 1.114459 12 6 0 -1.944533 -1.416403 -0.170659 13 1 0 -1.932772 -2.506526 -0.181478 14 6 0 0.001771 -1.468502 -1.644087 15 1 0 0.010840 -2.548435 -1.654398 16 1 0 0.788988 -1.038296 -2.247575 17 6 0 -0.000673 1.472516 -1.643350 18 1 0 0.786836 1.043867 -2.247553 19 1 0 0.006809 2.552453 -1.652849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406168 0.000000 3 O 1.404826 2.632415 0.000000 4 C 3.550733 4.214234 4.268543 0.000000 5 C 3.550267 4.216790 4.271792 1.488044 0.000000 6 C 4.378976 5.295778 4.709773 2.526996 1.473207 7 H 4.835213 5.676707 5.142111 3.499324 2.187598 8 C 5.009354 6.099560 5.074037 2.875049 2.468989 9 H 5.856457 7.009669 5.744871 3.962753 3.470713 10 C 5.009890 6.098000 5.071628 2.468991 2.875060 11 H 5.857272 7.007414 5.741343 3.470713 3.962763 12 C 4.380068 5.292204 4.704614 1.473208 2.527001 13 H 4.836986 5.670823 5.133776 2.187602 3.499333 14 C 3.540763 3.808269 4.518073 1.343618 2.486299 15 H 4.110498 4.336857 4.978018 2.137592 3.487073 16 H 3.483789 3.364864 4.694336 2.143223 2.773420 17 C 3.540299 3.814270 4.524610 2.486297 1.343621 18 H 3.484035 3.370272 4.699349 2.773356 2.143187 19 H 4.109529 4.345739 4.988011 3.487058 2.137582 6 7 8 9 10 6 C 0.000000 7 H 1.090232 0.000000 8 C 1.346702 2.129646 0.000000 9 H 2.134099 2.493079 1.089183 0.000000 10 C 2.438192 3.441810 1.458310 2.184221 0.000000 11 H 3.393744 4.305533 2.184228 2.457994 1.089182 12 C 2.832834 3.922991 2.438182 3.393733 1.346701 13 H 3.922999 5.013098 3.441811 4.305532 2.129653 14 C 3.780638 4.658627 4.218157 5.305108 3.674774 15 H 4.664384 5.614288 4.878608 5.937682 4.045015 16 H 4.222238 4.926549 4.920922 6.004832 4.602062 17 C 2.441690 2.638040 3.674782 4.573325 4.218172 18 H 3.453774 3.719206 4.602029 5.562344 4.920880 19 H 2.703057 2.439060 4.045026 4.766371 4.878619 11 12 13 14 15 11 H 0.000000 12 C 2.134096 0.000000 13 H 2.493081 1.090241 0.000000 14 C 4.573312 2.441680 2.638025 0.000000 15 H 4.766350 2.703046 2.439032 1.080020 0.000000 16 H 5.562366 3.453792 3.719198 1.081197 1.799414 17 C 5.305123 3.780643 4.658632 2.941019 4.020982 18 H 6.004787 4.222179 4.926483 2.700463 3.722719 19 H 5.937695 4.664380 5.614284 4.020968 5.100889 16 17 18 19 16 H 0.000000 17 C 2.700524 0.000000 18 H 2.082165 1.081189 0.000000 19 H 3.722765 1.080005 1.799429 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4421002 0.5795421 0.5564116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5376696740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000376 0.000001 -0.000475 Rot= 1.000000 0.000001 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130031528057E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.20D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.25D-08 Max=3.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.27D-09 Max=5.59D-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 16 0.000340348 0.000025994 0.000589178 2 8 -0.000065273 -0.000011813 0.000068381 3 8 0.000524142 -0.000015674 0.000297317 4 6 -0.000122787 -0.000003392 -0.000151282 5 6 -0.000123699 0.000004182 -0.000152985 6 6 -0.000064125 -0.000005376 -0.000068317 7 1 -0.000005596 -0.000000577 -0.000006339 8 6 0.000003158 0.000003546 0.000006082 9 1 0.000006545 -0.000000786 0.000004091 10 6 0.000003405 -0.000003341 0.000006496 11 1 0.000006558 0.000000799 0.000004124 12 6 -0.000063084 0.000005585 -0.000067240 13 1 -0.000005449 0.000000587 -0.000006206 14 6 -0.000179381 0.000005147 -0.000218185 15 1 -0.000014969 0.000000353 -0.000018943 16 1 -0.000020186 -0.000000022 -0.000021874 17 6 -0.000183498 -0.000004922 -0.000222529 18 1 -0.000020634 0.000000060 -0.000022275 19 1 -0.000015476 -0.000000349 -0.000019494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589178 RMS 0.000138700 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010386829 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.46087 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.085050 0.004130 0.825173 2 8 0 3.153522 -0.003946 -0.088982 3 8 0 1.881307 -0.008005 2.215150 4 6 0 -0.906371 -0.742911 -0.969580 5 6 0 -0.907512 0.745105 -0.969066 6 6 0 -1.948980 1.416427 -0.172184 7 1 0 -1.938765 2.506564 -0.182075 8 6 0 -2.868779 0.728220 0.530633 9 1 0 -3.637636 1.227259 1.118959 10 6 0 -2.867899 -0.730089 0.529823 11 1 0 -3.636207 -1.230722 1.117509 12 6 0 -1.947174 -1.416387 -0.173643 13 1 0 -1.935589 -2.506509 -0.184703 14 6 0 -0.005796 -1.468438 -1.653577 15 1 0 0.003270 -2.548355 -1.664065 16 1 0 0.779678 -1.038052 -2.259203 17 6 0 -0.008412 1.472476 -1.653053 18 1 0 0.777323 1.043646 -2.259428 19 1 0 -0.001019 2.552396 -1.662830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406192 0.000000 3 O 1.404883 2.632028 0.000000 4 C 3.567606 4.219509 4.295782 0.000000 5 C 3.567038 4.222276 4.299292 1.488017 0.000000 6 C 4.388929 5.297160 4.732807 2.526977 1.473211 7 H 4.844359 5.678267 5.163593 3.499298 2.187596 8 C 5.015126 6.098205 5.093421 2.875049 2.468998 9 H 5.859308 7.006769 5.760750 3.962748 3.470720 10 C 5.015776 6.096533 5.090843 2.469000 2.875062 11 H 5.860299 7.004357 5.756979 3.470720 3.962759 12 C 4.390255 5.293322 4.727276 1.473212 2.526983 13 H 4.846514 5.671952 5.154659 2.187601 3.499308 14 C 3.561502 3.817589 4.545445 1.343607 2.486246 15 H 4.128595 4.344996 5.002870 2.137612 3.487036 16 H 3.507637 3.378516 4.721697 2.143129 2.773213 17 C 3.560931 3.824130 4.552566 2.486244 1.343610 18 H 3.507921 3.384466 4.727220 2.773144 2.143089 19 H 4.127409 4.354654 5.013735 3.487020 2.137601 6 7 8 9 10 6 C 0.000000 7 H 1.090230 0.000000 8 C 1.346704 2.129645 0.000000 9 H 2.134102 2.493086 1.089178 0.000000 10 C 2.438187 3.441803 1.458309 2.184213 0.000000 11 H 3.393735 4.305523 2.184221 2.457981 1.089176 12 C 2.832815 3.922969 2.438176 3.393722 1.346702 13 H 3.922978 5.013074 3.441805 4.305522 2.129652 14 C 3.780600 4.658576 4.218146 5.305093 3.674783 15 H 4.664385 5.614267 4.878659 5.937734 4.045102 16 H 4.222048 4.926327 4.920787 6.004688 4.601992 17 C 2.441704 2.638063 3.674793 4.573341 4.218164 18 H 3.453735 3.719228 4.601956 5.562291 4.920742 19 H 2.703147 2.439179 4.045114 4.766479 4.878671 11 12 13 14 15 11 H 0.000000 12 C 2.134099 0.000000 13 H 2.493088 1.090239 0.000000 14 C 4.573326 2.441693 2.638046 0.000000 15 H 4.766456 2.703135 2.439148 1.080005 0.000000 16 H 5.562315 3.453754 3.719220 1.081196 1.799448 17 C 5.305110 3.780606 4.658582 2.940916 4.020863 18 H 6.004640 4.221984 4.926254 2.700167 3.722377 19 H 5.937748 4.664379 5.614262 4.020848 5.100752 16 17 18 19 16 H 0.000000 17 C 2.700232 0.000000 18 H 2.081700 1.081187 0.000000 19 H 3.722427 1.079989 1.799464 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4355896 0.5775753 0.5536251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2830421168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000375 0.000001 -0.000472 Rot= 1.000000 0.000001 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130624590038E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.22D-07 Max=1.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.24D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.12D-09 Max=5.56D-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 16 0.000323783 0.000027471 0.000560821 2 8 -0.000071960 -0.000012408 0.000063516 3 8 0.000504669 -0.000016546 0.000275814 4 6 -0.000115559 -0.000003217 -0.000141573 5 6 -0.000116524 0.000004031 -0.000143401 6 6 -0.000061408 -0.000005118 -0.000065404 7 1 -0.000005355 -0.000000551 -0.000006054 8 6 0.000001221 0.000003396 0.000002906 9 1 0.000005972 -0.000000745 0.000003475 10 6 0.000001483 -0.000003170 0.000003367 11 1 0.000005986 0.000000760 0.000003512 12 6 -0.000060293 0.000005325 -0.000064239 13 1 -0.000005197 0.000000560 -0.000005910 14 6 -0.000167823 0.000004833 -0.000202766 15 1 -0.000013985 0.000000331 -0.000017582 16 1 -0.000018892 -0.000000045 -0.000020261 17 6 -0.000172221 -0.000004655 -0.000207371 18 1 -0.000019370 0.000000080 -0.000020682 19 1 -0.000014527 -0.000000333 -0.000018168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560821 RMS 0.000131711 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011328878 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.70521 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.090318 0.004638 0.834459 2 8 0 3.151822 -0.004400 -0.087806 3 8 0 1.898382 -0.008618 2.226164 4 6 0 -0.911642 -0.742888 -0.975985 5 6 0 -0.912846 0.745101 -0.975547 6 6 0 -1.951701 1.416424 -0.175254 7 1 0 -1.941691 2.506558 -0.185410 8 6 0 -2.868979 0.728223 0.530858 9 1 0 -3.635838 1.227253 1.121783 10 6 0 -2.868081 -0.730085 0.530067 11 1 0 -3.634391 -1.230715 1.120347 12 6 0 -1.949842 -1.416371 -0.176655 13 1 0 -1.938430 -2.506490 -0.187947 14 6 0 -0.013265 -1.468376 -1.662887 15 1 0 -0.004193 -2.548277 -1.673533 16 1 0 0.770507 -1.037816 -2.270591 17 6 0 -0.016076 1.472439 -1.662601 18 1 0 0.767924 1.043434 -2.271094 19 1 0 -0.008774 2.552341 -1.672651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406217 0.000000 3 O 1.404940 2.631650 0.000000 4 C 3.584448 4.224449 4.323094 0.000000 5 C 3.583769 4.227454 4.326898 1.487989 0.000000 6 C 4.398929 5.298333 4.756121 2.526959 1.473215 7 H 4.853538 5.679640 5.185360 3.499272 2.187594 8 C 5.020993 6.096681 5.113191 2.875049 2.469007 9 H 5.862269 7.003742 5.777077 3.962742 3.470727 10 C 5.021772 6.094884 5.110424 2.469010 2.875063 11 H 5.863456 7.001155 5.773035 3.470727 3.962755 12 C 4.400513 5.294198 4.750172 1.473216 2.526965 13 H 4.856119 5.672843 5.175754 2.187599 3.499283 14 C 3.582118 3.826471 4.572746 1.343596 2.486195 15 H 4.146610 4.352731 5.027653 2.137631 3.487001 16 H 3.531281 3.391630 4.748911 2.143039 2.773015 17 C 3.581430 3.833616 4.580521 2.486193 1.343600 18 H 3.531612 3.398186 4.755005 2.772940 2.142996 19 H 4.145188 4.363259 5.039496 3.486983 2.137620 6 7 8 9 10 6 C 0.000000 7 H 1.090227 0.000000 8 C 1.346705 2.129643 0.000000 9 H 2.134106 2.493093 1.089172 0.000000 10 C 2.438182 3.441797 1.458308 2.184205 0.000000 11 H 3.393725 4.305513 2.184214 2.457969 1.089171 12 C 2.832796 3.922948 2.438170 3.393711 1.346703 13 H 3.922957 5.013050 3.441798 4.305511 2.129651 14 C 3.780564 4.658526 4.218136 5.305077 3.674793 15 H 4.664384 5.614246 4.878708 5.937783 4.045186 16 H 4.221866 4.926112 4.920658 6.004550 4.601924 17 C 2.441718 2.638084 3.674803 4.573357 4.218156 18 H 3.453697 3.719250 4.601886 5.562240 4.920610 19 H 2.703234 2.439293 4.045199 4.766583 4.878722 11 12 13 14 15 11 H 0.000000 12 C 2.134102 0.000000 13 H 2.493095 1.090237 0.000000 14 C 4.573340 2.441705 2.638066 0.000000 15 H 4.766558 2.703221 2.439258 1.079991 0.000000 16 H 5.562266 3.453718 3.719241 1.081196 1.799481 17 C 5.305097 3.780570 4.658533 2.940816 4.020748 18 H 6.004498 4.221796 4.926034 2.699882 3.722047 19 H 5.937799 4.664379 5.614240 4.020732 5.100620 16 17 18 19 16 H 0.000000 17 C 2.699952 0.000000 18 H 2.081251 1.081186 0.000000 19 H 3.722101 1.079974 1.799498 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4292870 0.5755885 0.5508583 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0316573536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000374 0.000001 -0.000468 Rot= 1.000000 0.000002 -0.000051 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131185321246E-01 A.U. after 12 cycles NFock= 11 Conv=0.51D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=3.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.94D-09 Max=6.14D-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 16 0.000307575 0.000029015 0.000532626 2 8 -0.000078593 -0.000013026 0.000058980 3 8 0.000485093 -0.000017472 0.000254222 4 6 -0.000108371 -0.000003023 -0.000131954 5 6 -0.000109393 0.000003865 -0.000133915 6 6 -0.000058715 -0.000004839 -0.000062490 7 1 -0.000005117 -0.000000524 -0.000005770 8 6 -0.000000766 0.000003225 -0.000000139 9 1 0.000005387 -0.000000701 0.000002882 10 6 -0.000000489 -0.000002976 0.000000370 11 1 0.000005402 0.000000719 0.000002923 12 6 -0.000057515 0.000005045 -0.000061228 13 1 -0.000004947 0.000000532 -0.000005614 14 6 -0.000156285 0.000004502 -0.000187549 15 1 -0.000013002 0.000000308 -0.000016238 16 1 -0.000017590 -0.000000063 -0.000018679 17 6 -0.000160993 -0.000004370 -0.000192440 18 1 -0.000018100 0.000000094 -0.000019125 19 1 -0.000013583 -0.000000314 -0.000016861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532626 RMS 0.000124802 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012437613 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 12.94956 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.095577 0.005208 0.843770 2 8 0 3.149833 -0.004907 -0.086799 3 8 0 1.915751 -0.009306 2.237135 4 6 0 -0.916872 -0.742864 -0.982303 5 6 0 -0.918148 0.745098 -0.981951 6 6 0 -1.954459 1.416422 -0.178360 7 1 0 -1.944654 2.506552 -0.188779 8 6 0 -2.869279 0.728226 0.530941 9 1 0 -3.634195 1.227248 1.124376 10 6 0 -2.868361 -0.730080 0.530172 11 1 0 -3.632728 -1.230707 1.122958 12 6 0 -1.952540 -1.416355 -0.179695 13 1 0 -1.941296 -2.506472 -0.191212 14 6 0 -0.020621 -1.468315 -1.671998 15 1 0 -0.011535 -2.548201 -1.682781 16 1 0 0.761498 -1.037588 -2.281710 17 6 0 -0.023654 1.472404 -1.671981 18 1 0 0.758655 1.043230 -2.282526 19 1 0 -0.016446 2.552289 -1.682299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406242 0.000000 3 O 1.404997 2.631283 0.000000 4 C 3.601249 4.229019 4.350476 0.000000 5 C 3.600449 4.232290 4.354610 1.487962 0.000000 6 C 4.408975 5.299279 4.779733 2.526940 1.473219 7 H 4.862751 5.680812 5.207430 3.499246 2.187592 8 C 5.026968 6.094982 5.133378 2.875049 2.469016 9 H 5.865356 7.000585 5.793893 3.962736 3.470733 10 C 5.027889 6.093045 5.130397 2.469018 2.875065 11 H 5.866763 6.997802 5.789546 3.470733 3.962751 12 C 4.410847 5.294811 4.773315 1.473220 2.526947 13 H 4.865805 5.673475 5.197068 2.187597 3.499258 14 C 3.602589 3.834867 4.599953 1.343586 2.486145 15 H 4.164526 4.360018 5.052343 2.137650 3.486966 16 H 3.554689 3.404146 4.775943 2.142953 2.772824 17 C 3.601777 3.842690 4.608464 2.486143 1.343591 18 H 3.555077 3.411384 4.782681 2.772743 2.142906 19 H 4.162846 4.371521 5.065286 3.486947 2.137638 6 7 8 9 10 6 C 0.000000 7 H 1.090225 0.000000 8 C 1.346706 2.129642 0.000000 9 H 2.134109 2.493099 1.089166 0.000000 10 C 2.438177 3.441790 1.458307 2.184196 0.000000 11 H 3.393716 4.305503 2.184206 2.457956 1.089165 12 C 2.832777 3.922926 2.438164 3.393700 1.346704 13 H 3.922936 5.013026 3.441791 4.305501 2.129650 14 C 3.780528 4.658478 4.218126 5.305062 3.674801 15 H 4.664384 5.614226 4.878755 5.937829 4.045267 16 H 4.221690 4.925906 4.920534 6.004417 4.601860 17 C 2.441731 2.638104 3.674813 4.573371 4.218148 18 H 3.453661 3.719270 4.601819 5.562192 4.920482 19 H 2.703318 2.439402 4.045282 4.766683 4.878770 11 12 13 14 15 11 H 0.000000 12 C 2.134105 0.000000 13 H 2.493103 1.090236 0.000000 14 C 4.573352 2.441716 2.638084 0.000000 15 H 4.766656 2.703303 2.439364 1.079978 0.000000 16 H 5.562219 3.453684 3.719260 1.081196 1.799513 17 C 5.305084 3.780535 4.658485 2.940721 4.020638 18 H 6.004362 4.221615 4.925821 2.699607 3.721729 19 H 5.937847 4.664377 5.614219 4.020620 5.100493 16 17 18 19 16 H 0.000000 17 C 2.699684 0.000000 18 H 2.080820 1.081186 0.000000 19 H 3.721788 1.079959 1.799531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4231995 0.5735815 0.5481122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7836845628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000373 0.000001 -0.000463 Rot= 1.000000 0.000002 -0.000049 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131714136814E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.25D-07 Max=1.48D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.22D-08 Max=3.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=5.51D-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 16 0.000291815 0.000030637 0.000504639 2 8 -0.000085128 -0.000013672 0.000054837 3 8 0.000465468 -0.000018460 0.000232613 4 6 -0.000101226 -0.000002808 -0.000122454 5 6 -0.000102312 0.000003689 -0.000124562 6 6 -0.000056077 -0.000004541 -0.000059581 7 1 -0.000004883 -0.000000492 -0.000005487 8 6 -0.000002792 0.000003061 -0.000003048 9 1 0.000004790 -0.000000655 0.000002316 10 6 -0.000002496 -0.000002786 -0.000002486 11 1 0.000004807 0.000000677 0.000002362 12 6 -0.000054783 0.000004747 -0.000058214 13 1 -0.000004701 0.000000499 -0.000005318 14 6 -0.000144823 0.000004169 -0.000172592 15 1 -0.000012031 0.000000285 -0.000014923 16 1 -0.000016281 -0.000000082 -0.000017125 17 6 -0.000149865 -0.000004083 -0.000177792 18 1 -0.000016830 0.000000110 -0.000017598 19 1 -0.000012653 -0.000000295 -0.000015587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504639 RMS 0.000118001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013739811 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.19390 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.100826 0.005849 0.853102 2 8 0 3.147532 -0.005473 -0.085976 3 8 0 1.933431 -0.010080 2.248057 4 6 0 -0.922053 -0.742839 -0.988523 5 6 0 -0.923412 0.745096 -0.988269 6 6 0 -1.957260 1.416420 -0.181505 7 1 0 -1.947658 2.506548 -0.192183 8 6 0 -2.869694 0.728230 0.530870 9 1 0 -3.632729 1.227243 1.126717 10 6 0 -2.868753 -0.730075 0.530126 11 1 0 -3.631239 -1.230699 1.125320 12 6 0 -1.955272 -1.416337 -0.182764 13 1 0 -1.944189 -2.506452 -0.194495 14 6 0 -0.027850 -1.468256 -1.680888 15 1 0 -0.018737 -2.548128 -1.691790 16 1 0 0.752675 -1.037368 -2.292531 17 6 0 -0.031133 1.472372 -1.681176 18 1 0 0.749538 1.043035 -2.293700 19 1 0 -0.024024 2.552240 -1.691761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406267 0.000000 3 O 1.405053 2.630926 0.000000 4 C 3.617999 4.233182 4.377919 0.000000 5 C 3.617064 4.236753 4.382425 1.487936 0.000000 6 C 4.419071 5.299982 4.803660 2.526921 1.473223 7 H 4.871996 5.681769 5.229822 3.499219 2.187589 8 C 5.033065 6.093097 5.154012 2.875048 2.469025 9 H 5.868589 6.997297 5.811241 3.962730 3.470739 10 C 5.034145 6.091003 5.150791 2.469027 2.875066 11 H 5.870241 6.994295 5.806549 3.470739 3.962746 12 C 4.421263 5.295141 4.796714 1.473224 2.526929 13 H 4.875578 5.673826 5.218608 2.187595 3.499233 14 C 3.622892 3.842724 4.627041 1.343577 2.486097 15 H 4.182322 4.366806 5.076912 2.137669 3.486933 16 H 3.577823 3.415997 4.802754 2.142871 2.772642 17 C 3.621948 3.851312 4.636383 2.486095 1.343582 18 H 3.578282 3.424003 4.810220 2.772553 2.142820 19 H 4.180362 4.379408 5.091098 3.486911 2.137655 6 7 8 9 10 6 C 0.000000 7 H 1.090222 0.000000 8 C 1.346708 2.129641 0.000000 9 H 2.134111 2.493106 1.089160 0.000000 10 C 2.438171 3.441783 1.458305 2.184187 0.000000 11 H 3.393706 4.305493 2.184198 2.457943 1.089158 12 C 2.832759 3.922904 2.438157 3.393688 1.346705 13 H 3.922916 5.013002 3.441785 4.305491 2.129650 14 C 3.780493 4.658430 4.218116 5.305046 3.674809 15 H 4.664383 5.614205 4.878800 5.937873 4.045344 16 H 4.221522 4.925708 4.920415 6.004289 4.601799 17 C 2.441743 2.638122 3.674823 4.573384 4.218141 18 H 3.453627 3.719289 4.601754 5.562145 4.920360 19 H 2.703398 2.439507 4.045361 4.766780 4.878817 11 12 13 14 15 11 H 0.000000 12 C 2.134107 0.000000 13 H 2.493110 1.090234 0.000000 14 C 4.573364 2.441726 2.638100 0.000000 15 H 4.766749 2.703382 2.439465 1.079965 0.000000 16 H 5.562174 3.453651 3.719279 1.081198 1.799545 17 C 5.305071 3.780501 4.658438 2.940630 4.020533 18 H 6.004230 4.221441 4.925615 2.699343 3.721424 19 H 5.937893 4.664376 5.614197 4.020513 5.100371 16 17 18 19 16 H 0.000000 17 C 2.699427 0.000000 18 H 2.080406 1.081186 0.000000 19 H 3.721488 1.079944 1.799564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4173357 0.5715544 0.5453881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5393138010 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000372 0.000001 -0.000458 Rot= 1.000000 0.000002 -0.000046 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132211576436E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.21D-08 Max=3.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.57D-09 Max=5.71D-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 16 0.000276597 0.000032349 0.000476960 2 8 -0.000091544 -0.000014351 0.000051162 3 8 0.000445865 -0.000019518 0.000210994 4 6 -0.000094186 -0.000002575 -0.000113103 5 6 -0.000095341 0.000003497 -0.000115373 6 6 -0.000053483 -0.000004219 -0.000056699 7 1 -0.000004656 -0.000000459 -0.000005207 8 6 -0.000004866 0.000002874 -0.000005812 9 1 0.000004185 -0.000000604 0.000001780 10 6 -0.000004547 -0.000002572 -0.000005191 11 1 0.000004204 0.000000630 0.000001834 12 6 -0.000052087 0.000004429 -0.000055221 13 1 -0.000004457 0.000000466 -0.000005023 14 6 -0.000133467 0.000003820 -0.000157931 15 1 -0.000011068 0.000000261 -0.000013633 16 1 -0.000014974 -0.000000093 -0.000015611 17 6 -0.000138876 -0.000003778 -0.000163468 18 1 -0.000015562 0.000000118 -0.000016116 19 1 -0.000011737 -0.000000275 -0.000014341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476960 RMS 0.000111337 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015278247 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.43825 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.106067 0.006572 0.862453 2 8 0 3.144895 -0.006109 -0.085353 3 8 0 1.951442 -0.010955 2.258918 4 6 0 -0.927179 -0.742814 -0.994633 5 6 0 -0.928631 0.745095 -0.994491 6 6 0 -1.960108 1.416419 -0.184691 7 1 0 -1.950710 2.506543 -0.195624 8 6 0 -2.870239 0.728234 0.530632 9 1 0 -3.631466 1.227239 1.128783 10 6 0 -2.869270 -0.730069 0.529919 11 1 0 -3.629948 -1.230690 1.127413 12 6 0 -1.958041 -1.416319 -0.185861 13 1 0 -1.947113 -2.506432 -0.197796 14 6 0 -0.034930 -1.468198 -1.689532 15 1 0 -0.025781 -2.548056 -1.700531 16 1 0 0.744066 -1.037157 -2.303016 17 6 0 -0.038501 1.472343 -1.690169 18 1 0 0.740594 1.042849 -2.304589 19 1 0 -0.031497 2.552195 -1.701020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406293 0.000000 3 O 1.405109 2.630581 0.000000 4 C 3.634683 4.236898 4.405413 0.000000 5 C 3.633600 4.240808 4.410340 1.487909 0.000000 6 C 4.429216 5.300425 4.827923 2.526902 1.473227 7 H 4.881273 5.682497 5.252558 3.499193 2.187587 8 C 5.039297 6.091020 5.175130 2.875047 2.469033 9 H 5.871988 6.993878 5.829167 3.962723 3.470745 10 C 5.040555 6.088748 5.171637 2.469036 2.875067 11 H 5.873916 6.990629 5.824085 3.470744 3.962741 12 C 4.431766 5.295163 4.820378 1.473227 2.526911 13 H 4.885446 5.673870 5.240379 2.187593 3.499207 14 C 3.642999 3.849985 4.653976 1.343568 2.486051 15 H 4.199975 4.373041 5.101326 2.137688 3.486900 16 H 3.600640 3.427108 4.829295 2.142794 2.772467 17 C 3.641913 3.859438 4.664261 2.486048 1.343573 18 H 3.601186 3.435984 4.837587 2.772371 2.142738 19 H 4.197710 4.386885 5.116922 3.486877 2.137673 6 7 8 9 10 6 C 0.000000 7 H 1.090219 0.000000 8 C 1.346709 2.129640 0.000000 9 H 2.134114 2.493113 1.089154 0.000000 10 C 2.438166 3.441776 1.458303 2.184178 0.000000 11 H 3.393696 4.305482 2.184190 2.457930 1.089152 12 C 2.832740 3.922882 2.438150 3.393677 1.346707 13 H 3.922895 5.012977 3.441778 4.305480 2.129650 14 C 3.780459 4.658384 4.218106 5.305031 3.674817 15 H 4.664382 5.614185 4.878843 5.937915 4.045419 16 H 4.221361 4.925518 4.920302 6.004166 4.601741 17 C 2.441754 2.638139 3.674833 4.573397 4.218134 18 H 3.453594 3.719308 4.601692 5.562099 4.920243 19 H 2.703475 2.439607 4.045437 4.766872 4.878863 11 12 13 14 15 11 H 0.000000 12 C 2.134109 0.000000 13 H 2.493118 1.090233 0.000000 14 C 4.573374 2.441736 2.638114 0.000000 15 H 4.766838 2.703458 2.439561 1.079953 0.000000 16 H 5.562131 3.453620 3.719296 1.081200 1.799575 17 C 5.305058 3.780469 4.658393 2.940543 4.020433 18 H 6.004103 4.221273 4.925417 2.699090 3.721131 19 H 5.937938 4.664374 5.614176 4.020411 5.100254 16 17 18 19 16 H 0.000000 17 C 2.699182 0.000000 18 H 2.080009 1.081187 0.000000 19 H 3.721202 1.079929 1.799596 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117053 0.5695068 0.5426872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2987656395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000370 0.000001 -0.000453 Rot= 1.000000 0.000002 -0.000044 -0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132678305396E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.27D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.21D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.72D-09 Max=5.77D-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 16 0.000262018 0.000034163 0.000449676 2 8 -0.000097814 -0.000015064 0.000048020 3 8 0.000426339 -0.000020656 0.000189394 4 6 -0.000087272 -0.000002320 -0.000103933 5 6 -0.000088504 0.000003297 -0.000106377 6 6 -0.000050960 -0.000003876 -0.000053864 7 1 -0.000004434 -0.000000425 -0.000004930 8 6 -0.000006973 0.000002674 -0.000008420 9 1 0.000003572 -0.000000551 0.000001278 10 6 -0.000006631 -0.000002341 -0.000007735 11 1 0.000003594 0.000000580 0.000001336 12 6 -0.000049448 0.000004088 -0.000052258 13 1 -0.000004220 0.000000431 -0.000004731 14 6 -0.000122262 0.000003462 -0.000143608 15 1 -0.000010121 0.000000235 -0.000012374 16 1 -0.000013670 -0.000000099 -0.000014142 17 6 -0.000128071 -0.000003464 -0.000149521 18 1 -0.000014304 0.000000124 -0.000014679 19 1 -0.000010839 -0.000000256 -0.000013131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449676 RMS 0.000104842 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017102153 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.68259 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.111298 0.007390 0.871818 2 8 0 3.141894 -0.006824 -0.084947 3 8 0 1.969801 -0.011948 2.269706 4 6 0 -0.932239 -0.742787 -1.000618 5 6 0 -0.933800 0.745094 -1.000605 6 6 0 -1.963009 1.416419 -0.187920 7 1 0 -1.953815 2.506540 -0.199106 8 6 0 -2.870931 0.728239 0.530213 9 1 0 -3.630432 1.227236 1.130550 10 6 0 -2.869931 -0.730062 0.529534 11 1 0 -3.628882 -1.230680 1.129212 12 6 0 -1.960851 -1.416300 -0.188987 13 1 0 -1.950070 -2.506411 -0.201115 14 6 0 -0.041842 -1.468141 -1.697903 15 1 0 -0.032642 -2.547987 -1.708977 16 1 0 0.735705 -1.036953 -2.313126 17 6 0 -0.045742 1.472317 -1.698937 18 1 0 0.731848 1.042671 -2.315159 19 1 0 -0.038850 2.552153 -1.710057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406318 0.000000 3 O 1.405164 2.630250 0.000000 4 C 3.651288 4.240125 4.432942 0.000000 5 C 3.650041 4.244419 4.438349 1.487883 0.000000 6 C 4.439413 5.300591 4.852541 2.526883 1.473230 7 H 4.890580 5.682982 5.275659 3.499166 2.187584 8 C 5.045684 6.088744 5.196768 2.875046 2.469042 9 H 5.875579 6.990331 5.847722 3.962715 3.470750 10 C 5.047142 6.086272 5.192966 2.469044 2.875069 11 H 5.877818 6.986803 5.842199 3.470749 3.962736 12 C 4.442365 5.294852 4.844316 1.473231 2.526893 13 H 4.895416 5.673582 5.262384 2.187590 3.499182 14 C 3.662878 3.856585 4.680718 1.343560 2.486006 15 H 4.217456 4.378660 5.125542 2.137707 3.486869 16 H 3.623090 3.437397 4.855510 2.142720 2.772300 17 C 3.661641 3.867020 4.692076 2.486004 1.343565 18 H 3.623743 3.447261 4.864744 2.772195 2.142658 19 H 4.214859 4.393914 5.142743 3.486844 2.137690 6 7 8 9 10 6 C 0.000000 7 H 1.090217 0.000000 8 C 1.346711 2.129639 0.000000 9 H 2.134116 2.493120 1.089148 0.000000 10 C 2.438161 3.441769 1.458301 2.184169 0.000000 11 H 3.393686 4.305472 2.184182 2.457916 1.089145 12 C 2.832721 3.922859 2.438143 3.393664 1.346708 13 H 3.922874 5.012952 3.441771 4.305469 2.129650 14 C 3.780427 4.658339 4.218096 5.305015 3.674824 15 H 4.664381 5.614165 4.878884 5.937955 4.045491 16 H 4.221208 4.925336 4.920193 6.004049 4.601686 17 C 2.441764 2.638154 3.674841 4.573409 4.218128 18 H 3.453562 3.719325 4.601633 5.562055 4.920130 19 H 2.703550 2.439702 4.045511 4.766961 4.878906 11 12 13 14 15 11 H 0.000000 12 C 2.134111 0.000000 13 H 2.493125 1.090231 0.000000 14 C 4.573383 2.441744 2.638127 0.000000 15 H 4.766923 2.703530 2.439652 1.079941 0.000000 16 H 5.562090 3.453591 3.719312 1.081204 1.799605 17 C 5.305046 3.780437 4.658349 2.940461 4.020338 18 H 6.003981 4.221111 4.925226 2.698848 3.720850 19 H 5.937980 4.664372 5.614155 4.020314 5.100144 16 17 18 19 16 H 0.000000 17 C 2.698948 0.000000 18 H 2.079629 1.081189 0.000000 19 H 3.720928 1.079915 1.799627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4063203 0.5674386 0.5400111 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622939052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000368 0.000002 -0.000446 Rot= 1.000000 0.000003 -0.000041 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133115113119E-01 A.U. after 12 cycles NFock= 11 Conv=0.53D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.59D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.20D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.79D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000248167 0.000036097 0.000422863 2 8 -0.000103917 -0.000015822 0.000045485 3 8 0.000406956 -0.000021885 0.000167837 4 6 -0.000080512 -0.000002044 -0.000094970 5 6 -0.000081830 0.000003078 -0.000097607 6 6 -0.000048513 -0.000003510 -0.000051077 7 1 -0.000004222 -0.000000387 -0.000004662 8 6 -0.000009111 0.000002459 -0.000010869 9 1 0.000002953 -0.000000494 0.000000809 10 6 -0.000008742 -0.000002094 -0.000010117 11 1 0.000002978 0.000000527 0.000000873 12 6 -0.000046875 0.000003729 -0.000049336 13 1 -0.000003990 0.000000393 -0.000004445 14 6 -0.000111251 0.000003096 -0.000129668 15 1 -0.000009190 0.000000209 -0.000011147 16 1 -0.000012377 -0.000000100 -0.000012720 17 6 -0.000117502 -0.000003139 -0.000135997 18 1 -0.000013058 0.000000123 -0.000013293 19 1 -0.000009963 -0.000000235 -0.000011959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422863 RMS 0.000098547 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 295 Maximum DWI gradient std dev = 0.019271075 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 13.92693 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.116520 0.008321 0.881192 2 8 0 3.138504 -0.007632 -0.084776 3 8 0 1.988527 -0.013080 2.280404 4 6 0 -0.937224 -0.742760 -1.006462 5 6 0 -0.938909 0.745096 -1.006597 6 6 0 -1.965972 1.416421 -0.191194 7 1 0 -1.956981 2.506537 -0.202631 8 6 0 -2.871792 0.728245 0.529596 9 1 0 -3.629658 1.227233 1.131990 10 6 0 -2.870756 -0.730053 0.528959 11 1 0 -3.628072 -1.230669 1.130689 12 6 0 -1.963709 -1.416280 -0.192141 13 1 0 -1.953064 -2.506388 -0.204450 14 6 0 -0.048558 -1.468086 -1.705966 15 1 0 -0.039293 -2.547919 -1.717090 16 1 0 0.727628 -1.036756 -2.322813 17 6 0 -0.052838 1.472296 -1.707458 18 1 0 0.723329 1.042503 -2.325374 19 1 0 -0.046069 2.552115 -1.718852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406342 0.000000 3 O 1.405218 2.629934 0.000000 4 C 3.667794 4.242815 4.460487 0.000000 5 C 3.666365 4.247547 4.466441 1.487857 0.000000 6 C 4.449663 5.300465 4.877534 2.526864 1.473234 7 H 4.899915 5.683212 5.299148 3.499140 2.187580 8 C 5.052244 6.086265 5.218965 2.875045 2.469050 9 H 5.879389 6.986661 5.866962 3.962707 3.470755 10 C 5.053928 6.083565 5.214810 2.469053 2.875070 11 H 5.881979 6.982816 5.860935 3.470754 3.962731 12 C 4.453066 5.294185 4.868534 1.473234 2.526875 13 H 4.905497 5.672934 5.284623 2.187588 3.499157 14 C 3.682489 3.862454 4.707219 1.343551 2.485964 15 H 4.234733 4.383595 5.149507 2.137726 3.486840 16 H 3.645113 3.446771 4.881331 2.142650 2.772141 17 C 3.681093 3.874009 4.719805 2.485961 1.343558 18 H 3.645899 3.457765 4.891644 2.772026 2.142582 19 H 4.231774 4.400456 5.168545 3.486812 2.137706 6 7 8 9 10 6 C 0.000000 7 H 1.090214 0.000000 8 C 1.346712 2.129638 0.000000 9 H 2.134118 2.493127 1.089141 0.000000 10 C 2.438156 3.441762 1.458299 2.184159 0.000000 11 H 3.393675 4.305461 2.184174 2.457903 1.089139 12 C 2.832701 3.922837 2.438136 3.393652 1.346709 13 H 3.922853 5.012928 3.441764 4.305458 2.129651 14 C 3.780395 4.658296 4.218087 5.304999 3.674830 15 H 4.664379 5.614146 4.878924 5.937992 4.045559 16 H 4.221061 4.925162 4.920090 6.003937 4.601634 17 C 2.441774 2.638166 3.674850 4.573419 4.218123 18 H 3.453531 3.719340 4.601576 5.562013 4.920022 19 H 2.703621 2.439793 4.045582 4.767046 4.878948 11 12 13 14 15 11 H 0.000000 12 C 2.134112 0.000000 13 H 2.493132 1.090230 0.000000 14 C 4.573390 2.441752 2.638136 0.000000 15 H 4.767004 2.703600 2.439738 1.079930 0.000000 16 H 5.562050 3.453563 3.719327 1.081208 1.799634 17 C 5.305034 3.780407 4.658306 2.940385 4.020249 18 H 6.003863 4.220956 4.925041 2.698617 3.720582 19 H 5.938020 4.664370 5.614134 4.020222 5.100039 16 17 18 19 16 H 0.000000 17 C 2.698727 0.000000 18 H 2.079265 1.081192 0.000000 19 H 3.720668 1.079901 1.799658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4011942 0.5653497 0.5373615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8301935871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000366 0.000002 -0.000439 Rot= 1.000000 0.000003 -0.000039 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133522910446E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=3.19D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.82D-09 Max=5.89D-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 16 0.000235151 0.000038158 0.000396601 2 8 -0.000109844 -0.000016616 0.000043623 3 8 0.000387764 -0.000023221 0.000146343 4 6 -0.000073931 -0.000001733 -0.000086249 5 6 -0.000075355 0.000002848 -0.000089094 6 6 -0.000046160 -0.000003122 -0.000048353 7 1 -0.000004019 -0.000000350 -0.000004400 8 6 -0.000011273 0.000002230 -0.000013160 9 1 0.000002331 -0.000000434 0.000000376 10 6 -0.000010878 -0.000001830 -0.000012330 11 1 0.000002361 0.000000472 0.000000443 12 6 -0.000044381 0.000003347 -0.000046455 13 1 -0.000003770 0.000000350 -0.000004166 14 6 -0.000100472 0.000002718 -0.000116145 15 1 -0.000008283 0.000000180 -0.000009958 16 1 -0.000011095 -0.000000094 -0.000011349 17 6 -0.000107200 -0.000002807 -0.000122933 18 1 -0.000011833 0.000000120 -0.000011963 19 1 -0.000009114 -0.000000215 -0.000010831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396601 RMS 0.000092482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021855714 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 14.17127 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.121734 0.009381 0.890565 2 8 0 3.134696 -0.008546 -0.084859 3 8 0 2.007639 -0.014374 2.290994 4 6 0 -0.942122 -0.742731 -1.012144 5 6 0 -0.943952 0.745099 -1.012452 6 6 0 -1.969004 1.416423 -0.194517 7 1 0 -1.960216 2.506536 -0.206202 8 6 0 -2.872843 0.728252 0.528764 9 1 0 -3.629182 1.227232 1.133070 10 6 0 -2.871764 -0.730043 0.528175 11 1 0 -3.627551 -1.230656 1.131815 12 6 0 -1.966618 -1.416258 -0.195322 13 1 0 -1.956101 -2.506365 -0.207800 14 6 0 -0.055052 -1.468031 -1.713682 15 1 0 -0.045704 -2.547853 -1.724829 16 1 0 0.719879 -1.036566 -2.332021 17 6 0 -0.059770 1.472278 -1.715703 18 1 0 0.715068 1.042344 -2.335192 19 1 0 -0.053136 2.552081 -1.727379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406366 0.000000 3 O 1.405270 2.629633 0.000000 4 C 3.684181 4.244919 4.488019 0.000000 5 C 3.682552 4.250151 4.494602 1.487831 0.000000 6 C 4.459968 5.300031 4.902921 2.526846 1.473237 7 H 4.909277 5.683177 5.323049 3.499113 2.187577 8 C 5.058999 6.083579 5.241760 2.875043 2.469059 9 H 5.883451 6.982875 5.886945 3.962699 3.470760 10 C 5.060939 6.080620 5.237202 2.469061 2.875072 11 H 5.886440 6.978670 5.880340 3.470758 3.962725 12 C 4.463880 5.293133 4.893032 1.473237 2.526857 13 H 4.915701 5.671898 5.307091 2.187585 3.499132 14 C 3.701790 3.867513 4.733417 1.343544 2.485923 15 H 4.251767 4.387770 5.173158 2.137744 3.486812 16 H 3.666643 3.455128 4.906676 2.142583 2.771990 17 C 3.700224 3.880349 4.747413 2.485921 1.343551 18 H 3.667592 3.467416 4.918231 2.771863 2.142509 19 H 4.248413 4.406468 5.194305 3.486781 2.137723 6 7 8 9 10 6 C 0.000000 7 H 1.090211 0.000000 8 C 1.346714 2.129637 0.000000 9 H 2.134120 2.493133 1.089135 0.000000 10 C 2.438151 3.441755 1.458296 2.184149 0.000000 11 H 3.393665 4.305450 2.184165 2.457889 1.089132 12 C 2.832682 3.922814 2.438128 3.393638 1.346710 13 H 3.922832 5.012902 3.441757 4.305447 2.129651 14 C 3.780365 4.658254 4.218077 5.304983 3.674836 15 H 4.664378 5.614128 4.878961 5.938027 4.045624 16 H 4.220921 4.924997 4.919993 6.003829 4.601585 17 C 2.441783 2.638177 3.674858 4.573429 4.218118 18 H 3.453501 3.719355 4.601522 5.561971 4.919918 19 H 2.703690 2.439879 4.045650 4.767127 4.878989 11 12 13 14 15 11 H 0.000000 12 C 2.134113 0.000000 13 H 2.493140 1.090229 0.000000 14 C 4.573396 2.441758 2.638144 0.000000 15 H 4.767080 2.703666 2.439819 1.079919 0.000000 16 H 5.562012 3.453536 3.719340 1.081214 1.799663 17 C 5.305023 3.780379 4.658266 2.940314 4.020165 18 H 6.003749 4.220806 4.924863 2.698397 3.720326 19 H 5.938058 4.664367 5.614113 4.020136 5.099940 16 17 18 19 16 H 0.000000 17 C 2.698518 0.000000 18 H 2.078918 1.081196 0.000000 19 H 3.720421 1.079887 1.799688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963432 0.5632398 0.5347405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6028082564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\js6815\Desktop\year3 computational lab\ex3\cheletropic\jsheny3_ex3_che_irc.chk" B after Tr= -0.000363 0.000002 -0.000430 Rot= 1.000000 0.000003 -0.000035 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133902725757E-01 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.18D-08 Max=3.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.83D-09 Max=5.91D-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 16 0.000223052 0.000040387 0.000370965 2 8 -0.000115585 -0.000017470 0.000042498 3 8 0.000368822 -0.000024684 0.000124923 4 6 -0.000067562 -0.000001427 -0.000077786 5 6 -0.000069096 0.000002594 -0.000080864 6 6 -0.000043917 -0.000002712 -0.000045712 7 1 -0.000003826 -0.000000307 -0.000004142 8 6 -0.000013455 0.000001995 -0.000015286 9 1 0.000001709 -0.000000372 -0.000000024 10 6 -0.000013019 -0.000001555 -0.000014378 11 1 0.000001740 0.000000413 0.000000052 12 6 -0.000041982 0.000002954 -0.000043654 13 1 -0.000003553 0.000000311 -0.000003887 14 6 -0.000089959 0.000002347 -0.000103062 15 1 -0.000007393 0.000000156 -0.000008804 16 1 -0.000009835 -0.000000087 -0.000010027 17 6 -0.000097222 -0.000002460 -0.000110375 18 1 -0.000010627 0.000000109 -0.000010691 19 1 -0.000008294 -0.000000192 -0.000009745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370965 RMS 0.000086683 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024944483 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 14.41560 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001499 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41560 2 -0.01735 -14.17127 3 -0.01731 -13.92693 4 -0.01727 -13.68259 5 -0.01722 -13.43825 6 -0.01717 -13.19390 7 -0.01712 -12.94956 8 -0.01706 -12.70521 9 -0.01700 -12.46087 10 -0.01694 -12.21652 11 -0.01688 -11.97217 12 -0.01681 -11.72782 13 -0.01673 -11.48347 14 -0.01666 -11.23912 15 -0.01658 -10.99477 16 -0.01650 -10.75042 17 -0.01641 -10.50607 18 -0.01632 -10.26172 19 -0.01623 -10.01737 20 -0.01614 -9.77302 21 -0.01604 -9.52867 22 -0.01594 -9.28431 23 -0.01583 -9.03996 24 -0.01572 -8.79561 25 -0.01560 -8.55126 26 -0.01549 -8.30691 27 -0.01536 -8.06256 28 -0.01523 -7.81821 29 -0.01510 -7.57386 30 -0.01495 -7.32952 31 -0.01480 -7.08517 32 -0.01464 -6.84082 33 -0.01447 -6.59647 34 -0.01429 -6.35212 35 -0.01409 -6.10777 36 -0.01388 -5.86342 37 -0.01366 -5.61907 38 -0.01341 -5.37473 39 -0.01315 -5.13038 40 -0.01286 -4.88605 41 -0.01255 -4.64172 42 -0.01221 -4.39740 43 -0.01184 -4.15309 44 -0.01143 -3.90878 45 -0.01098 -3.66449 46 -0.01049 -3.42020 47 -0.00995 -3.17591 48 -0.00935 -2.93162 49 -0.00869 -2.68734 50 -0.00797 -2.44305 51 -0.00719 -2.19875 52 -0.00634 -1.95444 53 -0.00543 -1.71013 54 -0.00448 -1.46582 55 -0.00351 -1.22150 56 -0.00254 -0.97718 57 -0.00162 -0.73287 58 -0.00082 -0.48857 59 -0.00023 -0.24430 60 0.00000 0.00000 61 -0.00030 0.24430 62 -0.00137 0.48857 63 -0.00339 0.73287 64 -0.00647 0.97720 65 -0.01052 1.22152 66 -0.01536 1.46584 67 -0.02077 1.71016 68 -0.02654 1.95448 69 -0.03252 2.19880 70 -0.03854 2.44311 71 -0.04448 2.68743 72 -0.05024 2.93175 73 -0.05572 3.17607 74 -0.06082 3.42037 75 -0.06549 3.66466 76 -0.06964 3.90891 77 -0.07325 4.15309 78 -0.07630 4.39716 79 -0.07884 4.64107 80 -0.08093 4.88489 81 -0.08267 5.12877 82 -0.08414 5.37279 83 -0.08540 5.61689 84 -0.08647 5.86097 85 -0.08740 6.10500 86 -0.08822 6.34900 87 -0.08895 6.59301 88 -0.08962 6.83711 89 -0.09026 7.08129 90 -0.09087 7.32555 91 -0.09145 7.56985 92 -0.09202 7.81417 93 -0.09257 8.05850 94 -0.09310 8.30285 95 -0.09362 8.54719 96 -0.09413 8.79154 97 -0.09462 9.03589 98 -0.09510 9.28024 99 -0.09556 9.52459 100 -0.09601 9.76894 101 -0.09645 10.01329 102 -0.09687 10.25763 103 -0.09728 10.50198 104 -0.09768 10.74633 105 -0.09807 10.99068 106 -0.09845 11.23503 107 -0.09881 11.47938 108 -0.09916 11.72373 109 -0.09950 11.96808 110 -0.09983 12.21244 111 -0.10014 12.45679 112 -0.10045 12.70114 113 -0.10075 12.94549 114 -0.10103 13.18984 115 -0.10130 13.43419 116 -0.10157 13.67854 117 -0.10182 13.92289 118 -0.10207 14.16724 119 -0.10230 14.41159 120 -0.10253 14.65594 121 -0.10274 14.90029 122 -0.10295 15.14464 123 -0.10315 15.38899 124 -0.10333 15.63334 125 -0.10351 15.87769 126 -0.10369 16.12204 127 -0.10385 16.36639 128 -0.10401 16.61074 129 -0.10415 16.85509 130 -0.10429 17.09944 131 -0.10443 17.34379 132 -0.10455 17.58814 133 -0.10467 17.83249 134 -0.10478 18.07684 135 -0.10488 18.32119 136 -0.10498 18.56554 137 -0.10507 18.80989 138 -0.10515 19.05424 139 -0.10523 19.29859 140 -0.10530 19.54294 141 -0.10536 19.78729 142 -0.10542 20.03165 143 -0.10547 20.27600 144 -0.10551 20.52035 145 -0.10555 20.76471 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 2.121734 0.009381 0.890565 2 8 0 3.134696 -0.008546 -0.084859 3 8 0 2.007639 -0.014374 2.290994 4 6 0 -0.942122 -0.742731 -1.012144 5 6 0 -0.943952 0.745099 -1.012452 6 6 0 -1.969004 1.416423 -0.194517 7 1 0 -1.960216 2.506536 -0.206202 8 6 0 -2.872843 0.728252 0.528764 9 1 0 -3.629182 1.227232 1.133070 10 6 0 -2.871764 -0.730043 0.528175 11 1 0 -3.627551 -1.230656 1.131815 12 6 0 -1.966618 -1.416258 -0.195322 13 1 0 -1.956101 -2.506365 -0.207800 14 6 0 -0.055052 -1.468031 -1.713682 15 1 0 -0.045704 -2.547853 -1.724829 16 1 0 0.719879 -1.036566 -2.332021 17 6 0 -0.059770 1.472278 -1.715703 18 1 0 0.715068 1.042344 -2.335192 19 1 0 -0.053136 2.552081 -1.727379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.406366 0.000000 3 O 1.405270 2.629633 0.000000 4 C 3.684181 4.244919 4.488019 0.000000 5 C 3.682552 4.250151 4.494602 1.487831 0.000000 6 C 4.459968 5.300031 4.902921 2.526846 1.473237 7 H 4.909277 5.683177 5.323049 3.499113 2.187577 8 C 5.058999 6.083579 5.241760 2.875043 2.469059 9 H 5.883451 6.982875 5.886945 3.962699 3.470760 10 C 5.060939 6.080620 5.237202 2.469061 2.875072 11 H 5.886440 6.978670 5.880340 3.470758 3.962725 12 C 4.463880 5.293133 4.893032 1.473237 2.526857 13 H 4.915701 5.671898 5.307091 2.187585 3.499132 14 C 3.701790 3.867513 4.733417 1.343544 2.485923 15 H 4.251767 4.387770 5.173158 2.137744 3.486812 16 H 3.666643 3.455128 4.906676 2.142583 2.771990 17 C 3.700224 3.880349 4.747413 2.485921 1.343551 18 H 3.667592 3.467416 4.918231 2.771863 2.142509 19 H 4.248413 4.406468 5.194305 3.486781 2.137723 6 7 8 9 10 6 C 0.000000 7 H 1.090211 0.000000 8 C 1.346714 2.129637 0.000000 9 H 2.134120 2.493133 1.089135 0.000000 10 C 2.438151 3.441755 1.458296 2.184149 0.000000 11 H 3.393665 4.305450 2.184165 2.457889 1.089132 12 C 2.832682 3.922814 2.438128 3.393638 1.346710 13 H 3.922832 5.012902 3.441757 4.305447 2.129651 14 C 3.780365 4.658254 4.218077 5.304983 3.674836 15 H 4.664378 5.614128 4.878961 5.938027 4.045624 16 H 4.220921 4.924997 4.919993 6.003829 4.601585 17 C 2.441783 2.638177 3.674858 4.573429 4.218118 18 H 3.453501 3.719355 4.601522 5.561971 4.919918 19 H 2.703690 2.439879 4.045650 4.767127 4.878989 11 12 13 14 15 11 H 0.000000 12 C 2.134113 0.000000 13 H 2.493140 1.090229 0.000000 14 C 4.573396 2.441758 2.638144 0.000000 15 H 4.767080 2.703666 2.439819 1.079919 0.000000 16 H 5.562012 3.453536 3.719340 1.081214 1.799663 17 C 5.305023 3.780379 4.658266 2.940314 4.020165 18 H 6.003749 4.220806 4.924863 2.698397 3.720326 19 H 5.938058 4.664367 5.614113 4.020136 5.099940 16 17 18 19 16 H 0.000000 17 C 2.698518 0.000000 18 H 2.078918 1.081196 0.000000 19 H 3.720421 1.079887 1.799688 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3963432 0.5632398 0.5347405 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09414 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53174 -0.52821 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43090 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35285 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03434 Alpha virt. eigenvalues -- 0.08981 0.11231 0.13538 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20737 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21853 0.22035 Alpha virt. eigenvalues -- 0.22264 0.22368 0.23563 0.30593 0.31318 Alpha virt. eigenvalues -- 0.31588 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.856722 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.576389 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.567731 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.946663 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.946059 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174600 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 0.847590 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.132820 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851674 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.133244 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851611 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174052 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847542 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.368817 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841524 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.835980 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.369330 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836032 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841619 Mulliken charges: 1 1 S 1.143278 2 O -0.576389 3 O -0.567731 4 C 0.053337 5 C 0.053941 6 C -0.174600 7 H 0.152410 8 C -0.132820 9 H 0.148326 10 C -0.133244 11 H 0.148389 12 C -0.174052 13 H 0.152458 14 C -0.368817 15 H 0.158476 16 H 0.164020 17 C -0.369330 18 H 0.163968 19 H 0.158381 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.143278 2 O -0.576389 3 O -0.567731 4 C 0.053337 5 C 0.053941 6 C -0.022191 8 C 0.015506 10 C 0.015145 12 C -0.021594 14 C -0.046321 17 C -0.046981 APT charges: 1 1 S 1.143278 2 O -0.576389 3 O -0.567731 4 C 0.053337 5 C 0.053941 6 C -0.174600 7 H 0.152410 8 C -0.132820 9 H 0.148326 10 C -0.133244 11 H 0.148389 12 C -0.174052 13 H 0.152458 14 C -0.368817 15 H 0.158476 16 H 0.164020 17 C -0.369330 18 H 0.163968 19 H 0.158381 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.143278 2 O -0.576389 3 O -0.567731 4 C 0.053337 5 C 0.053941 6 C -0.022191 8 C 0.015506 10 C 0.015145 12 C -0.021594 14 C -0.046321 17 C -0.046981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4946 Y= 0.0901 Z= -0.6498 Tot= 2.5794 N-N= 3.206028082564D+02 E-N=-5.697984589573D+02 KE=-3.403487709790D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.161 -0.111 70.637 -51.872 -0.208 77.913 This type of calculation cannot be archived. ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 9 minutes 2.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 21 14:07:03 2017.