Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10944. 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-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_p m6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity int=grid=ultrafine ---------------------------------------------------------------------- 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; -------------- ex3 DA irc pm6 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65608 0.72988 -0.64534 C -0.65602 -0.72997 -0.64525 C -1.80158 -1.41363 -0.05869 C -2.85276 -0.72407 0.44656 C -2.85285 0.72391 0.44643 C -1.80174 1.41351 -0.05892 C 0.48502 1.41326 -0.99086 C 0.48519 -1.41322 -0.99077 H -1.78381 -2.50338 -0.05881 H -3.71946 -1.23193 0.86846 H -3.71962 1.23174 0.86822 H -1.7841 2.50326 -0.05923 H 1.17759 1.0924 -1.76322 H 1.17757 -1.09227 -1.76327 S 1.8108 0.00009 0.37047 O 1.42189 0.00036 1.74026 O 3.12574 -0.00028 -0.18052 H 0.60164 -2.46557 -0.75828 H 0.60122 2.46566 -0.75841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656080 0.729881 -0.645340 2 6 0 -0.656021 -0.729967 -0.645253 3 6 0 -1.801579 -1.413630 -0.058693 4 6 0 -2.852762 -0.724074 0.446556 5 6 0 -2.852849 0.723911 0.446430 6 6 0 -1.801737 1.413507 -0.058915 7 6 0 0.485020 1.413262 -0.990855 8 6 0 0.485190 -1.413221 -0.990767 9 1 0 -1.783810 -2.503377 -0.058811 10 1 0 -3.719458 -1.231930 0.868461 11 1 0 -3.719617 1.231737 0.868224 12 1 0 -1.784102 2.503256 -0.059225 13 1 0 1.177587 1.092402 -1.763215 14 1 0 1.177572 -1.092271 -1.763273 15 16 0 1.810803 0.000094 0.370473 16 8 0 1.421888 0.000356 1.740263 17 8 0 3.125743 -0.000284 -0.180516 18 1 0 0.601636 -2.465573 -0.758276 19 1 0 0.601216 2.465663 -0.758412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500192 1.457309 0.000000 4 C 2.851602 2.453111 1.354898 0.000000 5 C 2.453119 2.851594 2.435036 1.447985 0.000000 6 C 1.457316 2.500188 2.827137 2.435037 1.354899 7 C 1.374227 2.452518 3.753502 4.216058 3.698968 8 C 2.452489 1.374256 2.469428 3.699019 4.216085 9 H 3.474154 2.181927 1.089892 2.136346 3.437077 10 H 3.940124 3.453685 2.137964 1.089534 2.180467 11 H 3.453693 3.940116 3.396470 2.180467 1.089534 12 H 2.181931 3.474151 3.916925 3.437078 2.136346 13 H 2.177935 2.816556 4.249826 4.942306 4.611153 14 H 2.816432 2.177911 3.447348 4.611128 4.942226 15 S 2.765859 2.765847 3.902833 4.720068 4.720099 16 O 3.246731 3.246808 3.953016 4.524501 4.524479 17 O 3.879612 3.879453 5.127464 6.054718 6.054840 18 H 3.435918 2.146347 2.715040 4.051827 4.853616 19 H 2.146280 3.435913 4.616486 4.853487 4.051655 6 7 8 9 10 6 C 0.000000 7 C 2.469366 0.000000 8 C 3.753502 2.826483 0.000000 9 H 3.916925 4.621294 2.684277 0.000000 10 H 3.396471 5.303936 4.600941 2.494623 0.000000 11 H 2.137964 4.600880 5.303966 4.307879 2.463667 12 H 1.089892 2.684201 4.621282 5.006633 4.307879 13 H 3.447335 1.085882 2.711869 4.960292 6.025719 14 H 4.249711 2.711817 1.085895 3.696782 5.561154 15 S 3.902891 2.368113 2.368055 4.401465 5.687676 16 O 3.952948 3.214503 3.214674 4.447679 5.358359 17 O 5.127734 3.102931 3.102486 5.512168 7.033781 18 H 4.616554 3.887551 1.084000 2.486168 4.779121 19 H 2.714869 1.084011 3.887569 5.556001 5.914992 11 12 13 14 15 11 H 0.000000 12 H 2.494622 0.000000 13 H 5.561159 3.696714 0.000000 14 H 6.025633 4.960152 2.184673 0.000000 15 S 5.687728 4.401568 2.479259 2.479338 0.000000 16 O 5.358342 4.447588 3.677853 3.678082 1.423931 17 O 7.033967 5.512622 2.737556 2.737321 1.425713 18 H 5.915136 5.556049 3.741765 1.796574 2.969120 19 H 4.778924 2.485964 1.796574 3.741768 2.969261 16 17 18 19 16 O 0.000000 17 O 2.567589 0.000000 18 H 3.605040 3.575272 0.000000 19 H 3.604805 3.576045 4.931236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052486 0.7011186 0.6546347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7115845432 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174145534E-02 A.U. after 22 cycles NFock= 21 Conv=0.41D-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=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=9.01D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.64D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=8.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.04D-08 Max=8.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.33D-08 Max=1.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17909 -1.10953 -1.09179 -1.03168 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43513 -0.43165 Alpha occ. eigenvalues -- -0.41522 -0.39891 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13076 0.13406 0.14855 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17581 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30124 0.30213 0.33743 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948782 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948766 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125520 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172168 7 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412611 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412625 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844512 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849772 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844516 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659735 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643878 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672843 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834113 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834114 Mulliken charges: 1 1 C 0.051218 2 C 0.051234 3 C -0.172187 4 C -0.125498 5 C -0.125520 6 C -0.172168 7 C -0.412611 8 C -0.412625 9 H 0.155488 10 H 0.150227 11 H 0.150228 12 H 0.155484 13 H 0.175702 14 H 0.175710 15 S 1.340265 16 O -0.643878 17 O -0.672843 18 H 0.165887 19 H 0.165886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051218 2 C 0.051234 3 C -0.016699 4 C 0.024729 5 C 0.024708 6 C -0.016683 7 C -0.071022 8 C -0.071028 15 S 1.340265 16 O -0.643878 17 O -0.672843 APT charges: 1 1 C 0.051218 2 C 0.051234 3 C -0.172187 4 C -0.125498 5 C -0.125520 6 C -0.172168 7 C -0.412611 8 C -0.412625 9 H 0.155488 10 H 0.150227 11 H 0.150228 12 H 0.155484 13 H 0.175702 14 H 0.175710 15 S 1.340265 16 O -0.643878 17 O -0.672843 18 H 0.165887 19 H 0.165886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051218 2 C 0.051234 3 C -0.016699 4 C 0.024729 5 C 0.024708 6 C -0.016683 7 C -0.071022 8 C -0.071028 15 S 1.340265 16 O -0.643878 17 O -0.672843 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2227 Y= 0.0004 Z= -1.9529 Tot= 3.7683 N-N= 3.377115845432D+02 E-N=-6.035219191474D+02 KE=-3.434129847697D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.052 -0.007 83.325 -27.288 0.003 56.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027474 -0.000004282 0.000010476 2 6 0.000001268 -0.000006580 0.000003926 3 6 -0.000000651 -0.000009498 0.000001315 4 6 -0.000006517 -0.000002539 0.000001891 5 6 -0.000005290 0.000004320 0.000001093 6 6 -0.000006907 0.000006573 0.000002776 7 6 0.000020221 0.000027963 -0.000028166 8 6 -0.000005045 -0.000010487 -0.000023707 9 1 0.000001679 -0.000001089 0.000000175 10 1 -0.000001052 0.000000368 0.000000507 11 1 -0.000000669 -0.000000588 0.000000805 12 1 0.000001378 0.000001081 0.000000964 13 1 0.000001610 -0.000002122 -0.000002442 14 1 0.000003705 0.000000040 0.000003715 15 16 0.000016795 -0.000005324 0.000025098 16 8 -0.000000463 -0.000001179 -0.000000156 17 8 0.000000808 0.000004417 -0.000001621 18 1 0.000000908 -0.000001597 0.000002781 19 1 0.000005696 0.000000524 0.000000570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028166 RMS 0.000009344 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 0.2443 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701763 0.727084 -0.663562 2 6 0 -0.701705 -0.727171 -0.663475 3 6 0 -1.843914 -1.412952 -0.080171 4 6 0 -2.896704 -0.722890 0.426142 5 6 0 -2.896790 0.722726 0.426016 6 6 0 -1.844071 1.412828 -0.080392 7 6 0 0.453788 1.404573 -0.998348 8 6 0 0.453957 -1.404532 -0.998259 9 1 0 -1.826422 -2.502567 -0.080140 10 1 0 -3.762554 -1.232337 0.847791 11 1 0 -3.762712 1.232143 0.847554 12 1 0 -1.826712 2.502445 -0.080553 13 1 0 1.125798 1.095361 -1.794313 14 1 0 1.125785 -1.095236 -1.794363 15 16 0 1.759012 0.000092 0.341455 16 8 0 1.379393 0.000354 1.716076 17 8 0 3.080193 -0.000281 -0.198932 18 1 0 0.572301 -2.455238 -0.758478 19 1 0 0.571886 2.455328 -0.758609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454254 0.000000 3 C 2.494917 1.454367 0.000000 4 C 2.847393 2.450572 1.356800 0.000000 5 C 2.450581 2.847383 2.434316 1.445615 0.000000 6 C 1.454373 2.494911 2.825780 2.434318 1.356801 7 C 1.380713 2.447781 3.749791 4.216760 3.704065 8 C 2.447753 1.380743 2.474503 3.704116 4.216786 9 H 3.469277 2.181124 1.089755 2.137540 3.435753 10 H 3.935983 3.450785 2.138905 1.089505 2.179383 11 H 3.450793 3.935974 3.396909 2.179384 1.089505 12 H 2.181128 3.469273 3.915435 3.435754 2.137541 13 H 2.180414 2.817833 4.248425 4.941354 4.609766 14 H 2.817710 2.180389 3.443619 4.609740 4.941273 15 S 2.755719 2.755707 3.893011 4.712278 4.712308 16 O 3.243767 3.243844 3.951411 4.524602 4.524580 17 O 3.879192 3.879036 5.124117 6.052783 6.052903 18 H 3.429201 2.149031 2.717454 4.054424 4.851502 19 H 2.148963 3.429195 4.610852 4.851373 4.054252 6 7 8 9 10 6 C 0.000000 7 C 2.474442 0.000000 8 C 3.749790 2.809105 0.000000 9 H 3.915435 4.616081 2.692350 0.000000 10 H 3.396910 5.304626 4.606139 2.494624 0.000000 11 H 2.138905 4.606078 5.304656 4.307888 2.464480 12 H 1.089755 2.692276 4.616070 5.005012 4.307888 13 H 3.443608 1.086633 2.708235 4.959746 6.024523 14 H 4.248309 2.708185 1.086646 3.692515 5.558384 15 S 3.893069 2.339070 2.339010 4.392764 5.680048 16 O 3.951342 3.193223 3.193392 4.446151 5.358458 17 O 5.124384 3.083940 3.083498 5.509121 7.031129 18 H 4.610921 3.869073 1.084198 2.493241 4.781899 19 H 2.717284 1.084208 3.869090 5.549137 5.913270 11 12 13 14 15 11 H 0.000000 12 H 2.494623 0.000000 13 H 5.558391 3.692449 0.000000 14 H 6.024436 4.959606 2.190597 0.000000 15 S 5.680099 4.392867 2.482353 2.482425 0.000000 16 O 5.358441 4.446060 3.685944 3.686166 1.426077 17 O 7.031313 5.509571 2.750514 2.750279 1.427424 18 H 5.913414 5.549186 3.739796 1.796944 2.940541 19 H 4.781703 2.493041 1.796945 3.739798 2.940679 16 17 18 19 16 O 0.000000 17 O 2.561246 0.000000 18 H 3.578373 3.553791 0.000000 19 H 3.578132 3.554554 4.910566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207028 0.7029725 0.6560878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0025046125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.082138 -0.000001 -0.037858 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.370149460946E-02 A.U. after 17 cycles NFock= 16 Conv=0.23D-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=1.65D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.09D-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=2.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.00D-05 Max=1.06D-04 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=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=7.63D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001074015 -0.000975737 0.000647917 2 6 -0.001045499 0.000964895 0.000641401 3 6 0.000521768 0.000129762 -0.000491291 4 6 -0.000237321 0.000524028 -0.000001118 5 6 -0.000235933 -0.000522195 -0.000001837 6 6 0.000515780 -0.000132666 -0.000489680 7 6 0.003571191 -0.001973836 0.002743415 8 6 0.003545486 0.001991790 0.002748053 9 1 0.000019887 0.000015531 -0.000015352 10 1 0.000013903 -0.000004250 -0.000003985 11 1 0.000014292 0.000004046 -0.000003688 12 1 0.000019615 -0.000015541 -0.000014537 13 1 -0.000361558 0.000209829 -0.000130276 14 1 -0.000359329 -0.000211982 -0.000123972 15 16 -0.005006637 -0.000006419 -0.005364243 16 8 0.000314786 -0.000001539 -0.001237666 17 8 -0.000665389 0.000005419 0.000505010 18 1 0.000222033 0.000200984 0.000296987 19 1 0.000226939 -0.000202121 0.000294863 ------------------------------------------------------------------- Cartesian Forces: Max 0.005364243 RMS 0.001400814 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 = 0.000004814 at pt 43 Maximum DWI gradient std dev = 0.055388787 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.24423 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704737 0.723780 -0.661299 2 6 0 -0.704666 -0.723852 -0.661216 3 6 0 -1.842447 -1.412207 -0.081870 4 6 0 -2.897327 -0.721278 0.425969 5 6 0 -2.897419 0.721110 0.425848 6 6 0 -1.842615 1.412085 -0.082084 7 6 0 0.466934 1.395739 -0.986175 8 6 0 0.467075 -1.395700 -0.986069 9 1 0 -1.825421 -2.501656 -0.081074 10 1 0 -3.761909 -1.232783 0.847614 11 1 0 -3.762072 1.232578 0.847391 12 1 0 -1.825723 2.501537 -0.081464 13 1 0 1.114950 1.100733 -1.807446 14 1 0 1.115013 -1.100677 -1.807396 15 16 0 1.751068 0.000084 0.332933 16 8 0 1.380419 0.000348 1.712321 17 8 0 3.078189 -0.000262 -0.197328 18 1 0 0.584203 -2.445666 -0.741779 19 1 0 0.583915 2.445734 -0.741941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447633 0.000000 3 C 2.488486 1.450524 0.000000 4 C 2.842147 2.447395 1.359432 0.000000 5 C 2.447396 2.842145 2.433472 1.442389 0.000000 6 C 1.450524 2.488483 2.824292 2.433470 1.359431 7 C 1.389204 2.443545 3.746407 4.218313 3.710499 8 C 2.443526 1.389204 2.480271 3.710512 4.218319 9 H 3.463528 2.180192 1.089582 2.139117 3.434002 10 H 3.930809 3.447073 2.140202 1.089460 2.177827 11 H 3.447074 3.930807 3.397554 2.177828 1.089460 12 H 2.180191 3.463526 3.913779 3.434001 2.139116 13 H 2.183347 2.820276 4.247196 4.940267 4.607691 14 H 2.820226 2.183337 3.438178 4.607683 4.940233 15 S 2.746492 2.746461 3.883295 4.704955 4.704992 16 O 3.241189 3.241253 3.949848 4.524882 4.524866 17 O 3.879438 3.879275 5.120507 6.051047 6.051167 18 H 3.422460 2.152281 2.718850 4.056871 4.849073 19 H 2.152267 3.422461 4.605066 4.849024 4.056815 6 7 8 9 10 6 C 0.000000 7 C 2.480255 0.000000 8 C 3.746401 2.791439 0.000000 9 H 3.913779 4.611267 2.701424 0.000000 10 H 3.397551 5.306131 4.612292 2.494491 0.000000 11 H 2.140201 4.612275 5.306139 4.307803 2.465362 12 H 1.089583 2.701401 4.611257 5.003192 4.307801 13 H 3.438169 1.086940 2.706766 4.960176 6.023155 14 H 4.247145 2.706751 1.086941 3.686337 5.554359 15 S 3.883368 2.310173 2.310112 4.384219 5.672546 16 O 3.949790 3.172294 3.172452 4.444513 5.358346 17 O 5.120774 3.064270 3.063866 5.505986 7.028368 18 H 4.605093 3.850957 1.084354 2.499190 4.783925 19 H 2.718804 1.084355 3.850957 5.542410 5.911376 11 12 13 14 15 11 H 0.000000 12 H 2.494489 0.000000 13 H 5.554357 3.686301 0.000000 14 H 6.023117 4.960112 2.201410 0.000000 15 S 5.672603 4.384338 2.489437 2.489428 0.000000 16 O 5.358331 4.444429 3.697307 3.697446 1.428317 17 O 7.028550 5.506430 2.767486 2.767181 1.429136 18 H 5.911433 5.542433 3.740893 1.796189 2.915180 19 H 4.783861 2.499140 1.796197 3.740894 2.915271 16 17 18 19 16 O 0.000000 17 O 2.555227 0.000000 18 H 3.555215 3.535024 0.000000 19 H 3.554959 3.535662 4.891400 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0359568 0.7046760 0.6574963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2761231589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000058 -0.000001 0.000048 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263946777767E-02 A.U. after 17 cycles NFock= 16 Conv=0.44D-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=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.88D-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=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.30D-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=5.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=8.45D-08 Max=6.53D-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=3.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002106435 -0.001973267 0.001447747 2 6 -0.002106001 0.001975265 0.001446961 3 6 0.001056461 0.000384840 -0.001117477 4 6 -0.000484917 0.001127745 -0.000037369 5 6 -0.000484900 -0.001128293 -0.000036639 6 6 0.001055821 -0.000383917 -0.001115968 7 6 0.007990958 -0.004956215 0.006686427 8 6 0.007986218 0.004955057 0.006690795 9 1 0.000046042 0.000042626 -0.000038984 10 1 0.000035820 -0.000017589 -0.000004235 11 1 0.000035766 0.000017465 -0.000004124 12 1 0.000045934 -0.000042544 -0.000038696 13 1 -0.000713559 0.000391608 -0.000446748 14 1 -0.000712285 -0.000392047 -0.000447026 15 16 -0.011897002 -0.000004380 -0.012745873 16 8 0.000747123 -0.000002018 -0.002863324 17 8 -0.001567522 0.000005918 0.001175229 18 1 0.000535674 0.000453045 0.000724849 19 1 0.000536805 -0.000453298 0.000724457 ------------------------------------------------------------------- Cartesian Forces: Max 0.012745873 RMS 0.003286033 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 = 0.000005574 at pt 69 Maximum DWI gradient std dev = 0.025516812 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 0.48843 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708140 0.720421 -0.658804 2 6 0 -0.708069 -0.720490 -0.658721 3 6 0 -1.840802 -1.411474 -0.083772 4 6 0 -2.898089 -0.719401 0.425861 5 6 0 -2.898180 0.719232 0.425741 6 6 0 -1.840971 1.411354 -0.083984 7 6 0 0.480478 1.386973 -0.974216 8 6 0 0.480614 -1.386936 -0.974105 9 1 0 -1.824472 -2.500746 -0.081854 10 1 0 -3.761155 -1.233249 0.847617 11 1 0 -3.761319 1.233042 0.847396 12 1 0 -1.824775 2.500628 -0.082239 13 1 0 1.102865 1.107500 -1.820727 14 1 0 1.102937 -1.107457 -1.820666 15 16 0 1.743303 0.000082 0.324610 16 8 0 1.381376 0.000346 1.708640 17 8 0 3.076149 -0.000255 -0.195819 18 1 0 0.595094 -2.436632 -0.726688 19 1 0 0.594823 2.436698 -0.726855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440912 0.000000 3 C 2.481646 1.446067 0.000000 4 C 2.836453 2.443871 1.362551 0.000000 5 C 2.443874 2.836450 2.432604 1.438633 0.000000 6 C 1.446068 2.481642 2.822828 2.432603 1.362551 7 C 1.398781 2.439997 3.743333 4.220396 3.717673 8 C 2.439981 1.398779 2.486417 3.717679 4.220399 9 H 3.457599 2.179092 1.089396 2.140938 3.432020 10 H 3.925180 3.442864 2.141729 1.089404 2.175980 11 H 3.442865 3.925177 3.398371 2.175981 1.089404 12 H 2.179091 3.457596 3.912135 3.432019 2.140937 13 H 2.186237 2.823347 4.245871 4.938862 4.604968 14 H 2.823306 2.186230 3.431447 4.604962 4.938833 15 S 2.737803 2.737771 3.873639 4.697917 4.697954 16 O 3.238731 3.238794 3.948216 4.525193 4.525177 17 O 3.880022 3.879861 5.116689 6.049394 6.049513 18 H 3.416140 2.155921 2.719904 4.059505 4.846704 19 H 2.155910 3.416139 4.599375 4.846663 4.059463 6 7 8 9 10 6 C 0.000000 7 C 2.486409 0.000000 8 C 3.743327 2.773909 0.000000 9 H 3.912135 4.606893 2.711108 0.000000 10 H 3.398369 5.308116 4.618971 2.494234 0.000000 11 H 2.141728 4.618961 5.308121 4.307674 2.466292 12 H 1.089396 2.711096 4.606886 5.001374 4.307672 13 H 3.431438 1.087222 2.706691 4.961091 6.021450 14 H 4.245829 2.706679 1.087226 3.678919 5.549319 15 S 3.873714 2.281479 2.281417 4.375885 5.665130 16 O 3.948159 3.151519 3.151674 4.442836 5.358054 17 O 5.116953 3.044308 3.043914 5.502865 7.025508 18 H 4.599399 3.833323 1.084520 2.504839 4.785757 19 H 2.719872 1.084520 3.833321 5.536006 5.909486 11 12 13 14 15 11 H 0.000000 12 H 2.494232 0.000000 13 H 5.549317 3.678888 0.000000 14 H 6.021418 4.961038 2.214957 0.000000 15 S 5.665189 4.376007 2.497800 2.497783 0.000000 16 O 5.358040 4.442754 3.709419 3.709550 1.430570 17 O 7.025687 5.503305 2.785910 2.785604 1.430847 18 H 5.909533 5.536029 3.743745 1.794826 2.891572 19 H 4.785711 2.504810 1.794833 3.743745 2.891657 16 17 18 19 16 O 0.000000 17 O 2.549357 0.000000 18 H 3.533826 3.517583 0.000000 19 H 3.533570 3.518198 4.873330 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0510764 0.7063092 0.6588614 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5404449221 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000011 0.000000 0.000015 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.615847194183E-03 A.U. after 17 cycles NFock= 16 Conv=0.53D-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=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.81D-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=4.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.36D-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=6.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.58D-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 6 -0.003430257 -0.003025580 0.002537213 2 6 -0.003431062 0.003027562 0.002536793 3 6 0.001727170 0.000670980 -0.001961348 4 6 -0.000842826 0.001952544 -0.000064779 5 6 -0.000842524 -0.001952960 -0.000063972 6 6 0.001727359 -0.000670167 -0.001959840 7 6 0.013383471 -0.008520447 0.011328590 8 6 0.013379993 0.008519957 0.011331971 9 1 0.000077769 0.000073151 -0.000057314 10 1 0.000066358 -0.000036096 0.000006705 11 1 0.000066340 0.000036022 0.000006791 12 1 0.000077748 -0.000073078 -0.000057038 13 1 -0.001153020 0.000663150 -0.000858159 14 1 -0.001152573 -0.000663897 -0.000857465 15 16 -0.019832585 -0.000005456 -0.021273396 16 8 0.001177424 -0.000002530 -0.004799486 17 8 -0.002716876 0.000007029 0.001876464 18 1 0.000858576 0.000734960 0.001164227 19 1 0.000859514 -0.000735146 0.001164041 ------------------------------------------------------------------- Cartesian Forces: Max 0.021273396 RMS 0.005509086 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 = 0.000003329 at pt 70 Maximum DWI gradient std dev = 0.011002149 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.73266 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711674 0.717315 -0.656110 2 6 0 -0.711604 -0.717382 -0.656028 3 6 0 -1.839056 -1.410777 -0.085825 4 6 0 -2.898956 -0.717361 0.425781 5 6 0 -2.899047 0.717192 0.425661 6 6 0 -1.839225 1.410657 -0.086036 7 6 0 0.494237 1.378170 -0.962359 8 6 0 0.494370 -1.378133 -0.962245 9 1 0 -1.823567 -2.499871 -0.082499 10 1 0 -3.760318 -1.233747 0.847769 11 1 0 -3.760482 1.233539 0.847549 12 1 0 -1.823870 2.499754 -0.082882 13 1 0 1.090054 1.115215 -1.833458 14 1 0 1.090130 -1.115179 -1.833389 15 16 0 1.735649 0.000080 0.316390 16 8 0 1.382247 0.000344 1.704916 17 8 0 3.074012 -0.000250 -0.194410 18 1 0 0.605423 -2.427886 -0.712582 19 1 0 0.605162 2.427950 -0.712751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434697 0.000000 3 C 2.474872 1.441207 0.000000 4 C 2.830722 2.440250 1.365999 0.000000 5 C 2.440253 2.830718 2.431759 1.434553 0.000000 6 C 1.441208 2.474868 2.821434 2.431758 1.365999 7 C 1.408808 2.437054 3.740427 4.222788 3.725302 8 C 2.437039 1.408806 2.492801 3.725305 4.222790 9 H 3.451901 2.177765 1.089209 2.142931 3.429924 10 H 3.919506 3.438414 2.143404 1.089345 2.173965 11 H 3.438416 3.919501 3.399333 2.173965 1.089345 12 H 2.177765 3.451897 3.910561 3.429923 2.142930 13 H 2.188766 2.826787 4.244355 4.937074 4.601627 14 H 2.826750 2.188759 3.423666 4.601621 4.937046 15 S 2.729390 2.729358 3.864041 4.691082 4.691119 16 O 3.236201 3.236263 3.946494 4.525482 4.525467 17 O 3.880655 3.880497 5.112692 6.047746 6.047863 18 H 3.410311 2.159533 2.720812 4.062320 4.844423 19 H 2.159522 3.410309 4.593807 4.844386 4.062285 6 7 8 9 10 6 C 0.000000 7 C 2.492798 0.000000 8 C 3.740422 2.756302 0.000000 9 H 3.910561 4.602778 2.721228 0.000000 10 H 3.399333 5.310359 4.625945 2.493887 0.000000 11 H 2.143404 4.625940 5.310362 4.307549 2.467285 12 H 1.089209 2.721223 4.602773 4.999624 4.307547 13 H 3.423659 1.087638 2.707514 4.962246 6.019361 14 H 4.244315 2.707503 1.087642 3.670506 5.543420 15 S 3.864116 2.252872 2.252809 4.367709 5.657768 16 O 3.946438 3.130706 3.130858 4.441078 5.357579 17 O 5.112954 3.024074 3.023687 5.499719 7.022515 18 H 4.593831 3.815863 1.084733 2.510414 4.787521 19 H 2.720787 1.084733 3.815860 5.529861 5.907678 11 12 13 14 15 11 H 0.000000 12 H 2.493885 0.000000 13 H 5.543419 3.670479 0.000000 14 H 6.019330 4.962198 2.230394 0.000000 15 S 5.657826 4.367832 2.506424 2.506401 0.000000 16 O 5.357566 4.440997 3.721344 3.721468 1.432794 17 O 7.022693 5.500155 2.804787 2.804480 1.432527 18 H 5.907721 5.529884 3.747639 1.792860 2.869009 19 H 4.787484 2.510396 1.792868 3.747637 2.869091 16 17 18 19 16 O 0.000000 17 O 2.543522 0.000000 18 H 3.513411 3.500836 0.000000 19 H 3.513153 3.501436 4.855836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0661956 0.7079138 0.6601970 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8021752401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245590899760E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=6.47D-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=7.29D-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=6.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.57D-08 Max=8.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004651384 -0.003721795 0.003770874 2 6 -0.004652460 0.003723458 0.003770537 3 6 0.002407369 0.000908206 -0.002883321 4 6 -0.001249929 0.002828900 -0.000106171 5 6 -0.001249324 -0.002829211 -0.000105287 6 6 0.002408006 -0.000907532 -0.002881813 7 6 0.018845380 -0.012187242 0.016040299 8 6 0.018841376 0.012187513 0.016043717 9 1 0.000104495 0.000098872 -0.000068457 10 1 0.000100844 -0.000058278 0.000024500 11 1 0.000100856 0.000058244 0.000024583 12 1 0.000104535 -0.000098804 -0.000068162 13 1 -0.001600510 0.000975372 -0.001203369 14 1 -0.001600044 -0.000976123 -0.001202534 15 16 -0.027720498 -0.000006543 -0.029860320 16 8 0.001500236 -0.000003063 -0.006931466 17 8 -0.004038643 0.000008187 0.002481350 18 1 0.001174368 0.001011461 0.001577557 19 1 0.001175326 -0.001011624 0.001577481 ------------------------------------------------------------------- Cartesian Forces: Max 0.029860320 RMS 0.007749319 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 = 0.000002974 at pt 13 Maximum DWI gradient std dev = 0.007492885 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.97691 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715053 0.714680 -0.653255 2 6 0 -0.714984 -0.714746 -0.653173 3 6 0 -1.837299 -1.410133 -0.087975 4 6 0 -2.899886 -0.715264 0.425688 5 6 0 -2.899977 0.715095 0.425569 6 6 0 -1.837467 1.410014 -0.088185 7 6 0 0.508033 1.369228 -0.950464 8 6 0 0.508163 -1.369191 -0.950348 9 1 0 -1.822724 -2.499057 -0.083047 10 1 0 -3.759419 -1.234288 0.848028 11 1 0 -3.759583 1.234080 0.847808 12 1 0 -1.823026 2.498941 -0.083427 13 1 0 1.077014 1.123520 -1.845010 14 1 0 1.077093 -1.123490 -1.844934 15 16 0 1.728035 0.000078 0.308167 16 8 0 1.383024 0.000343 1.701032 17 8 0 3.071727 -0.000246 -0.193091 18 1 0 0.615608 -2.419206 -0.698907 19 1 0 0.615354 2.419269 -0.699076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429426 0.000000 3 C 2.468564 1.436177 0.000000 4 C 2.825306 2.436747 1.369593 0.000000 5 C 2.436751 2.825301 2.430968 1.430359 0.000000 6 C 1.436178 2.468559 2.820147 2.430968 1.369592 7 C 1.418699 2.434564 3.737555 4.225259 3.733080 8 C 2.434551 1.418696 2.499311 3.733081 4.225259 9 H 3.446763 2.176212 1.089033 2.144996 3.427819 10 H 3.914140 3.433964 2.145126 1.089290 2.171913 11 H 3.433967 3.914134 3.400401 2.171913 1.089290 12 H 2.176211 3.446759 3.909103 3.427818 2.144996 13 H 2.190647 2.830363 4.242617 4.934869 4.597695 14 H 2.830328 2.190641 3.415077 4.597688 4.934842 15 S 2.720968 2.720935 3.854508 4.684355 4.684392 16 O 3.233399 3.233460 3.944675 4.525695 4.525679 17 O 3.881053 3.880897 5.108558 6.046015 6.046131 18 H 3.404994 2.162811 2.721804 4.065320 4.842275 19 H 2.162801 3.404990 4.588385 4.842242 4.065291 6 7 8 9 10 6 C 0.000000 7 C 2.499311 0.000000 8 C 3.737550 2.738419 0.000000 9 H 3.909103 4.598747 2.731637 0.000000 10 H 3.400401 5.312628 4.632992 2.493458 0.000000 11 H 2.145126 4.632989 5.312630 4.307462 2.468367 12 H 1.089033 2.731637 4.598743 4.997998 4.307461 13 H 3.415071 1.088266 2.708804 4.963473 6.016876 14 H 4.242578 2.708791 1.088271 3.661334 5.536802 15 S 3.854584 2.224214 2.224151 4.359658 5.650421 16 O 3.944620 3.109644 3.109794 4.439229 5.356925 17 O 5.108818 3.003598 3.003216 5.496527 7.019354 18 H 4.588407 3.798301 1.085034 2.516171 4.789353 19 H 2.721785 1.085034 3.798296 5.523916 5.905984 11 12 13 14 15 11 H 0.000000 12 H 2.493456 0.000000 13 H 5.536801 3.661310 0.000000 14 H 6.016846 4.963427 2.247010 0.000000 15 S 5.650480 4.359782 2.514383 2.514354 0.000000 16 O 5.356911 4.439149 3.732235 3.732354 1.434958 17 O 7.019531 5.496960 2.823218 2.822910 1.434143 18 H 5.906024 5.523941 3.751980 1.790315 2.846863 19 H 4.789321 2.516162 1.790323 3.751977 2.846942 16 17 18 19 16 O 0.000000 17 O 2.537601 0.000000 18 H 3.493258 3.484213 0.000000 19 H 3.492998 3.484801 4.838475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0814704 0.7095320 0.6615197 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0680937204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.650249737731E-02 A.U. after 17 cycles NFock= 16 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.77D-06 Max=1.12D-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=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.82D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.42D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005336256 -0.003810163 0.004952511 2 6 -0.005337461 0.003811635 0.004952287 3 6 0.002923383 0.001034106 -0.003700588 4 6 -0.001613832 0.003528332 -0.000192317 5 6 -0.001612969 -0.003528582 -0.000191367 6 6 0.002924365 -0.001033550 -0.003699130 7 6 0.023422405 -0.015501225 0.020242336 8 6 0.023417698 0.015501998 0.020245724 9 1 0.000119255 0.000112751 -0.000074093 10 1 0.000132467 -0.000081073 0.000043001 11 1 0.000132498 0.000081076 0.000043088 12 1 0.000119345 -0.000112692 -0.000073781 13 1 -0.001950903 0.001254304 -0.001365523 14 1 -0.001950375 -0.001255020 -0.001364587 15 16 -0.034564118 -0.000007428 -0.037507029 16 8 0.001649645 -0.000003570 -0.009107922 17 8 -0.005415426 0.000009258 0.002905426 18 1 0.001469639 0.001259177 0.001945980 19 1 0.001470640 -0.001259331 0.001945985 ------------------------------------------------------------------- Cartesian Forces: Max 0.037507029 RMS 0.009700483 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 = 0.000005109 at pt 27 Maximum DWI gradient std dev = 0.005921725 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.22117 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718071 0.712603 -0.650263 2 6 0 -0.718003 -0.712669 -0.650180 3 6 0 -1.835602 -1.409563 -0.090169 4 6 0 -2.900843 -0.713201 0.425550 5 6 0 -2.900933 0.713031 0.425431 6 6 0 -1.835769 1.409444 -0.090378 7 6 0 0.521724 1.360098 -0.938441 8 6 0 0.521852 -1.360060 -0.938323 9 1 0 -1.821964 -2.498331 -0.083534 10 1 0 -3.758482 -1.234877 0.848352 11 1 0 -3.758646 1.234669 0.848133 12 1 0 -1.822266 2.498215 -0.083912 13 1 0 1.064197 1.132111 -1.854918 14 1 0 1.064280 -1.132086 -1.854836 15 16 0 1.720417 0.000077 0.299868 16 8 0 1.383696 0.000341 1.696901 17 8 0 3.069256 -0.000242 -0.191856 18 1 0 0.625946 -2.410445 -0.685253 19 1 0 0.625699 2.410506 -0.685422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425271 0.000000 3 C 2.462959 1.431189 0.000000 4 C 2.820421 2.433513 1.373180 0.000000 5 C 2.433516 2.820415 2.430263 1.426232 0.000000 6 C 1.431191 2.462953 2.819006 2.430263 1.373180 7 C 1.428072 2.432360 3.734645 4.227647 3.740778 8 C 2.432348 1.428069 2.505874 3.740777 4.227645 9 H 3.442362 2.174490 1.088874 2.147053 3.425794 10 H 3.909300 3.429696 2.146812 1.089245 2.169931 11 H 3.429699 3.909293 3.401539 2.169931 1.089245 12 H 2.174490 3.442358 3.907805 3.425794 2.147052 13 H 2.191726 2.833874 4.240670 4.932266 4.593243 14 H 2.833840 2.191720 3.405930 4.593236 4.932239 15 S 2.712317 2.712285 3.845060 4.677670 4.677707 16 O 3.230158 3.230219 3.942757 4.525787 4.525771 17 O 3.880997 3.880843 5.104328 6.044136 6.044250 18 H 3.400152 2.165611 2.723070 4.068508 4.840310 19 H 2.165602 3.400147 4.583149 4.840279 4.068482 6 7 8 9 10 6 C 0.000000 7 C 2.505877 0.000000 8 C 3.734640 2.720157 0.000000 9 H 3.907805 4.594694 2.742225 0.000000 10 H 3.401539 5.314761 4.639950 2.492956 0.000000 11 H 2.146812 4.639951 5.314762 4.307439 2.469546 12 H 1.088874 2.742229 4.594691 4.996545 4.307438 13 H 3.405924 1.089122 2.710203 4.964659 6.014029 14 H 4.240633 2.710189 1.089126 3.651649 5.529632 15 S 3.845136 2.195434 2.195369 4.351724 5.643074 16 O 3.942701 3.088197 3.088344 4.437293 5.356099 17 O 5.104585 2.982923 2.982547 5.493288 7.016008 18 H 4.583172 3.780470 1.085444 2.522311 4.791359 19 H 2.723056 1.085443 3.780464 5.518152 5.904433 11 12 13 14 15 11 H 0.000000 12 H 2.492954 0.000000 13 H 5.529631 3.651626 0.000000 14 H 6.013998 4.964614 2.264197 0.000000 15 S 5.643132 4.351848 2.520958 2.520923 0.000000 16 O 5.356086 4.437213 3.741444 3.741557 1.437039 17 O 7.016183 5.493717 2.840468 2.840158 1.435674 18 H 5.904471 5.518178 3.756312 1.787250 2.824702 19 H 4.791332 2.522309 1.787259 3.756306 2.824778 16 17 18 19 16 O 0.000000 17 O 2.531505 0.000000 18 H 3.472856 3.467316 0.000000 19 H 3.472595 3.467893 4.820951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0970199 0.7111943 0.6628410 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3431146135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113381845328E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=2.53D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.32D-04 Max=5.59D-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=9.45D-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=4.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005336978 -0.003365322 0.005965971 2 6 -0.005338256 0.003366700 0.005965898 3 6 0.003193200 0.001030384 -0.004304260 4 6 -0.001875898 0.003931574 -0.000338025 5 6 -0.001874842 -0.003931773 -0.000337042 6 6 0.003194454 -0.001029945 -0.004302884 7 6 0.026657342 -0.018190315 0.023636956 8 6 0.026651928 0.018191291 0.023640225 9 1 0.000120153 0.000113072 -0.000077487 10 1 0.000156463 -0.000101637 0.000057031 11 1 0.000156519 0.000101668 0.000057121 12 1 0.000120283 -0.000113017 -0.000077163 13 1 -0.002147144 0.001456023 -0.001320648 14 1 -0.002146566 -0.001456691 -0.001319662 15 16 -0.039871247 -0.000008005 -0.043696348 16 8 0.001613131 -0.000004036 -0.011197387 17 8 -0.006738066 0.000010178 0.003124367 18 1 0.001732238 0.001465033 0.002261633 19 1 0.001733284 -0.001465182 0.002261704 ------------------------------------------------------------------- Cartesian Forces: Max 0.043696348 RMS 0.011214601 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 = 0.000005480 at pt 28 Maximum DWI gradient std dev = 0.004701195 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.46542 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720613 0.711069 -0.647141 2 6 0 -0.720545 -0.711134 -0.647059 3 6 0 -1.834011 -1.409082 -0.092369 4 6 0 -2.901798 -0.711233 0.425341 5 6 0 -2.901888 0.711064 0.425223 6 6 0 -1.834177 1.408963 -0.092578 7 6 0 0.535215 1.350783 -0.926244 8 6 0 0.535340 -1.350745 -0.926124 9 1 0 -1.821310 -2.497711 -0.083991 10 1 0 -3.757531 -1.235510 0.848702 11 1 0 -3.757694 1.235303 0.848483 12 1 0 -1.821611 2.497595 -0.084367 13 1 0 1.051975 1.140761 -1.862905 14 1 0 1.052061 -1.140740 -1.862817 15 16 0 1.712777 0.000075 0.291453 16 8 0 1.384253 0.000340 1.692469 17 8 0 3.066582 -0.000238 -0.190708 18 1 0 0.636603 -2.401533 -0.671364 19 1 0 0.636363 2.401594 -0.671532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422203 0.000000 3 C 2.458143 1.426400 0.000000 4 C 2.816155 2.430619 1.376658 0.000000 5 C 2.430623 2.816149 2.429667 1.422297 0.000000 6 C 1.426402 2.458137 2.818046 2.429668 1.376659 7 C 1.436745 2.430305 3.731680 4.229865 3.748251 8 C 2.430293 1.436742 2.512444 3.748247 4.229862 9 H 3.438741 2.172691 1.088735 2.149041 3.423913 10 H 3.905072 3.425720 2.148412 1.089211 2.168089 11 H 3.425723 3.905066 3.402725 2.168089 1.089211 12 H 2.172691 3.438736 3.906705 3.423913 2.149041 13 H 2.191982 2.837187 4.238563 4.929329 4.588377 14 H 2.837153 2.191977 3.396454 4.588371 4.929302 15 S 2.703305 2.703272 3.835720 4.670995 4.671031 16 O 3.226356 3.226416 3.940728 4.525725 4.525709 17 O 3.880353 3.880202 5.100032 6.042069 6.042182 18 H 3.395720 2.167923 2.724725 4.071875 4.838562 19 H 2.167914 3.395714 4.578147 4.838533 4.071853 6 7 8 9 10 6 C 0.000000 7 C 2.512450 0.000000 8 C 3.731675 2.701528 0.000000 9 H 3.906705 4.590589 2.752911 0.000000 10 H 3.402725 5.316674 4.646723 2.492393 0.000000 11 H 2.148412 4.646726 5.316674 4.307492 2.470813 12 H 1.088735 2.752919 4.590587 4.995306 4.307491 13 H 3.396449 1.090176 2.711471 4.965761 6.010893 14 H 4.238526 2.711454 1.090181 3.641682 5.522091 15 S 3.835796 2.166529 2.166464 4.343922 5.635731 16 O 3.940673 3.066304 3.066450 4.435279 5.355111 17 O 5.100287 2.962110 2.961739 5.490014 7.012474 18 H 4.578169 3.762329 1.085962 2.528951 4.793603 19 H 2.724715 1.085961 3.762322 5.512580 5.903045 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 5.522091 3.641660 0.000000 14 H 6.010863 4.965718 2.281501 0.000000 15 S 5.635790 4.344047 2.525685 2.525645 0.000000 16 O 5.355097 4.435199 3.748554 3.748663 1.439018 17 O 7.012648 5.490438 2.856006 2.855694 1.437104 18 H 5.903081 5.512607 3.760340 1.783750 2.802301 19 H 4.793581 2.528955 1.783760 3.760331 2.802374 16 17 18 19 16 O 0.000000 17 O 2.525190 0.000000 18 H 3.451910 3.449934 0.000000 19 H 3.451646 3.450501 4.803127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129129 0.7129185 0.6641667 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6300490615 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000000 0.000000 0.000117 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167444545115E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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=4.50D-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=1.32D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.12D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.54D-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=1.94D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004761298 -0.002627474 0.006789510 2 6 -0.004762612 0.002628822 0.006789587 3 6 0.003234396 0.000913788 -0.004674178 4 6 -0.002023193 0.004040390 -0.000540449 5 6 -0.002021990 -0.004040541 -0.000539473 6 6 0.003235877 -0.000913457 -0.004672910 7 6 0.028552478 -0.020150959 0.026169289 8 6 0.028546403 0.020151872 0.026172359 9 1 0.000109249 0.000102005 -0.000081602 10 1 0.000171316 -0.000117943 0.000063620 11 1 0.000171392 0.000117998 0.000063713 12 1 0.000109412 -0.000101957 -0.000081276 13 1 -0.002184727 0.001572600 -0.001111377 14 1 -0.002184129 -0.001573209 -0.001110392 15 16 -0.043577612 -0.000008255 -0.048321135 16 8 0.001408619 -0.000004457 -0.013108967 17 8 -0.007929260 0.000010924 0.003147127 18 1 0.001952300 0.001622177 0.002523219 19 1 0.001953379 -0.001622326 0.002523335 ------------------------------------------------------------------- Cartesian Forces: Max 0.048321135 RMS 0.012279260 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 = 0.000004987 at pt 29 Maximum DWI gradient std dev = 0.003793213 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.70967 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722625 0.710011 -0.643884 2 6 0 -0.722558 -0.710075 -0.643802 3 6 0 -1.832544 -1.408705 -0.094549 4 6 0 -2.902736 -0.709400 0.425043 5 6 0 -2.902825 0.709230 0.424926 6 6 0 -1.832710 1.408587 -0.094757 7 6 0 0.548442 1.341327 -0.913857 8 6 0 0.548564 -1.341288 -0.913737 9 1 0 -1.820776 -2.497210 -0.084450 10 1 0 -3.756584 -1.236177 0.849044 11 1 0 -3.756747 1.235970 0.848825 12 1 0 -1.821076 2.497095 -0.084824 13 1 0 1.040638 1.149322 -1.868849 14 1 0 1.040727 -1.149304 -1.868755 15 16 0 1.705116 0.000074 0.282909 16 8 0 1.384680 0.000338 1.687702 17 8 0 3.063700 -0.000234 -0.189655 18 1 0 0.647647 -2.392461 -0.657084 19 1 0 0.647412 2.392521 -0.657252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420086 0.000000 3 C 2.454108 1.421911 0.000000 4 C 2.812510 2.428087 1.379969 0.000000 5 C 2.428091 2.812502 2.429199 1.418630 0.000000 6 C 1.421913 2.454102 2.817292 2.429200 1.379970 7 C 1.444665 2.428296 3.728678 4.231875 3.755414 8 C 2.428285 1.444661 2.518986 3.755407 4.231870 9 H 3.435865 2.170900 1.088615 2.150927 3.422215 10 H 3.901460 3.422088 2.149898 1.089187 2.166424 11 H 3.422091 3.901452 3.403942 2.166423 1.089187 12 H 2.170901 3.435860 3.905829 3.422215 2.150927 13 H 2.191491 2.840240 4.236369 4.926153 4.583229 14 H 2.840206 2.191485 3.386855 4.583222 4.926127 15 S 2.693861 2.693828 3.826510 4.664317 4.664354 16 O 3.221904 3.221964 3.938573 4.525480 4.525465 17 O 3.879050 3.878901 5.095689 6.039795 6.039906 18 H 3.391630 2.169807 2.726824 4.075404 4.837054 19 H 2.169798 3.391622 4.573417 4.837026 4.075385 6 7 8 9 10 6 C 0.000000 7 C 2.518995 0.000000 8 C 3.728673 2.682614 0.000000 9 H 3.905829 4.586445 2.763629 0.000000 10 H 3.403943 5.318327 4.653251 2.491780 0.000000 11 H 2.149898 4.653257 5.318325 4.307624 2.472148 12 H 1.088616 2.763641 4.586444 4.994305 4.307624 13 H 3.386849 1.091390 2.712474 4.966787 6.007570 14 H 4.236332 2.712456 1.091395 3.631638 5.514360 15 S 3.826585 2.137546 2.137481 4.336276 5.628410 16 O 3.938518 3.043954 3.044098 4.433195 5.353963 17 O 5.095941 2.941220 2.940855 5.486716 7.008760 18 H 4.573439 3.743921 1.086578 2.536137 4.796109 19 H 2.726817 1.086578 3.743913 5.507225 5.901827 11 12 13 14 15 11 H 0.000000 12 H 2.491778 0.000000 13 H 5.514360 3.631617 0.000000 14 H 6.007540 4.966744 2.298627 0.000000 15 S 5.628468 4.336401 2.528313 2.528269 0.000000 16 O 5.353949 4.433115 3.753343 3.753448 1.440876 17 O 7.008932 5.487137 2.869487 2.869174 1.438425 18 H 5.901861 5.507252 3.763914 1.779915 2.779577 19 H 4.796092 2.536147 1.779926 3.763902 2.779648 16 17 18 19 16 O 0.000000 17 O 2.518645 0.000000 18 H 3.430266 3.431989 0.000000 19 H 3.430001 3.432545 4.784982 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1291808 0.7147137 0.6654988 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9302364826 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225186386467E-01 A.U. after 15 cycles NFock= 14 Conv=0.77D-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=3.71D-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=6.44D-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= 28 RMS=5.13D-08 Max=6.53D-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 6 -0.003809431 -0.001822218 0.007448359 2 6 -0.003810788 0.001823574 0.007448568 3 6 0.003109618 0.000716760 -0.004838275 4 6 -0.002067245 0.003915628 -0.000788629 5 6 -0.002065922 -0.003915730 -0.000787693 6 6 0.003111293 -0.000716518 -0.004837133 7 6 0.029311218 -0.021371439 0.027896437 8 6 0.029304571 0.021372078 0.027899245 9 1 0.000090292 0.000083116 -0.000088479 10 1 0.000177163 -0.000128984 0.000061660 11 1 0.000177257 0.000129062 0.000061757 12 1 0.000090482 -0.000083081 -0.000088157 13 1 -0.002088630 0.001616606 -0.000800374 14 1 -0.002088044 -0.001617152 -0.000799437 15 16 -0.045810308 -0.000008240 -0.051460049 16 8 0.001062464 -0.000004817 -0.014783534 17 8 -0.008940291 0.000011512 0.002991284 18 1 0.002122601 0.001728284 0.002732156 19 1 0.002123700 -0.001728440 0.002732293 ------------------------------------------------------------------- Cartesian Forces: Max 0.051460049 RMS 0.012939020 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 = 0.003171907 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.95391 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724095 0.709342 -0.640475 2 6 0 -0.724029 -0.709406 -0.640393 3 6 0 -1.831208 -1.408439 -0.096691 4 6 0 -2.903643 -0.707722 0.424637 5 6 0 -2.903731 0.707552 0.424520 6 6 0 -1.831373 1.408320 -0.096899 7 6 0 0.561363 1.331791 -0.901278 8 6 0 0.561482 -1.331752 -0.901156 9 1 0 -1.820368 -2.496836 -0.084940 10 1 0 -3.755659 -1.236867 0.849341 11 1 0 -3.755821 1.236660 0.849123 12 1 0 -1.820667 2.496721 -0.085312 13 1 0 1.030397 1.157713 -1.872743 14 1 0 1.030488 -1.157697 -1.872645 15 16 0 1.697445 0.000072 0.274237 16 8 0 1.384959 0.000336 1.682580 17 8 0 3.060609 -0.000231 -0.188715 18 1 0 0.659085 -2.383253 -0.642309 19 1 0 0.658856 2.383312 -0.642475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418747 0.000000 3 C 2.450795 1.417781 0.000000 4 C 2.809441 2.425903 1.383078 0.000000 5 C 2.425908 2.809432 2.428865 1.415274 0.000000 6 C 1.417783 2.450787 2.816759 2.428867 1.383078 7 C 1.451849 2.426268 3.725670 4.233666 3.762219 8 C 2.426258 1.451844 2.525472 3.762211 4.233661 9 H 3.433658 2.169192 1.088515 2.152692 3.420721 10 H 3.898417 3.418815 2.151261 1.089173 2.164952 11 H 3.418819 3.898408 3.405179 2.164952 1.089173 12 H 2.169193 3.433653 3.905190 3.420721 2.152691 13 H 2.190380 2.843032 4.234180 4.922852 4.577928 14 H 2.842999 2.190375 3.377305 4.577922 4.922825 15 S 2.683956 2.683923 3.817445 4.657639 4.657675 16 O 3.216735 3.216795 3.936265 4.525028 4.525012 17 O 3.877057 3.876910 5.091306 6.037305 6.037414 18 H 3.387821 2.171352 2.729381 4.079069 4.835789 19 H 2.171344 3.387813 4.568990 4.835764 4.079053 6 7 8 9 10 6 C 0.000000 7 C 2.525484 0.000000 8 C 3.725665 2.663542 0.000000 9 H 3.905190 4.582296 2.774318 0.000000 10 H 3.405181 5.319713 4.659501 2.491135 0.000000 11 H 2.151261 4.659510 5.319710 4.307835 2.473526 12 H 1.088515 2.774334 4.582296 4.993557 4.307835 13 H 3.377300 1.092721 2.713171 4.967779 6.004172 14 H 4.234143 2.713150 1.092727 3.621680 5.506603 15 S 3.817520 2.108552 2.108487 4.328807 5.621130 16 O 3.936211 3.021160 3.021302 4.431041 5.352654 17 O 5.091555 2.920318 2.919959 5.483407 7.004879 18 H 4.569013 3.725340 1.087282 2.543865 4.798873 19 H 2.729377 1.087281 3.725331 5.502112 5.900775 11 12 13 14 15 11 H 0.000000 12 H 2.491133 0.000000 13 H 5.506602 3.621659 0.000000 14 H 6.004142 4.967737 2.315411 0.000000 15 S 5.621188 4.328931 2.528757 2.528708 0.000000 16 O 5.352641 4.430961 3.755737 3.755838 1.442594 17 O 7.005050 5.483823 2.880720 2.880406 1.439632 18 H 5.900807 5.502141 3.766999 1.775853 2.756535 19 H 4.798859 2.543880 1.775864 3.766984 2.756603 16 17 18 19 16 O 0.000000 17 O 2.511881 0.000000 18 H 3.407858 3.413482 0.000000 19 H 3.407591 3.414028 4.766564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1458314 0.7165849 0.6668369 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2440908878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.284878556755E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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=9.54D-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=5.46D-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= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.44D-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 6 -0.002668373 -0.001092490 0.007977020 2 6 -0.002669792 0.001093857 0.007977333 3 6 0.002884966 0.000473726 -0.004838127 4 6 -0.002027003 0.003629544 -0.001070192 5 6 -0.002025600 -0.003629583 -0.001069314 6 6 0.002886816 -0.000473579 -0.004837109 7 6 0.029164894 -0.021879864 0.028902747 8 6 0.029157763 0.021880066 0.028905250 9 1 0.000067099 0.000059863 -0.000099262 10 1 0.000175141 -0.000134419 0.000050943 11 1 0.000175258 0.000134513 0.000051039 12 1 0.000067312 -0.000059832 -0.000098950 13 1 -0.001893976 0.001607802 -0.000444286 14 1 -0.001893436 -0.001608302 -0.000443420 15 16 -0.046738362 -0.000007963 -0.053238660 16 8 0.000600396 -0.000005125 -0.016181110 17 8 -0.009741713 0.000011950 0.002674043 18 1 0.002238751 0.001783689 0.002890951 19 1 0.002239859 -0.001783851 0.002891102 ------------------------------------------------------------------- Cartesian Forces: Max 0.053238660 RMS 0.013247202 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 = 0.002671342 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19816 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725032 0.708977 -0.636888 2 6 0 -0.724967 -0.709040 -0.636805 3 6 0 -1.829995 -1.408286 -0.098786 4 6 0 -2.904509 -0.706208 0.424105 5 6 0 -2.904597 0.706039 0.423989 6 6 0 -1.830159 1.408167 -0.098993 7 6 0 0.573952 1.322253 -0.888508 8 6 0 0.574068 -1.322214 -0.888385 9 1 0 -1.820086 -2.496589 -0.085494 10 1 0 -3.754768 -1.237564 0.849557 11 1 0 -3.754930 1.237358 0.849340 12 1 0 -1.820384 2.496474 -0.085865 13 1 0 1.021390 1.165915 -1.874657 14 1 0 1.021484 -1.165902 -1.874554 15 16 0 1.689781 0.000071 0.265447 16 8 0 1.385068 0.000335 1.677091 17 8 0 3.057318 -0.000227 -0.187910 18 1 0 0.670889 -2.373953 -0.626955 19 1 0 0.670666 2.374011 -0.627120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418016 0.000000 3 C 2.448121 1.414036 0.000000 4 C 2.806880 2.424035 1.385969 0.000000 5 C 2.424040 2.806870 2.428669 1.412247 0.000000 6 C 1.414038 2.448113 2.816453 2.428671 1.385969 7 C 1.458349 2.424190 3.722696 4.235245 3.768644 8 C 2.424180 1.458344 2.531876 3.768633 4.235239 9 H 3.432030 2.167617 1.088430 2.154328 3.419439 10 H 3.895875 3.415891 2.152499 1.089169 2.163676 11 H 3.415895 3.895866 3.406427 2.163675 1.089169 12 H 2.167618 3.432025 3.904793 3.419440 2.154327 13 H 2.188803 2.845610 4.232095 4.919536 4.572596 14 H 2.845577 2.188798 3.367943 4.572590 4.919510 15 S 2.673589 2.673556 3.808537 4.650968 4.651003 16 O 3.210794 3.210853 3.933775 4.524340 4.524324 17 O 3.874367 3.874222 5.086885 6.034596 6.034704 18 H 3.384250 2.172659 2.732379 4.082839 4.834763 19 H 2.172650 3.384241 4.564889 4.834739 4.082826 6 7 8 9 10 6 C 0.000000 7 C 2.531890 0.000000 8 C 3.722691 2.644467 0.000000 9 H 3.904793 4.578188 2.784918 0.000000 10 H 3.406430 5.320842 4.665451 2.490474 0.000000 11 H 2.152499 4.665463 5.320838 4.308120 2.474922 12 H 1.088430 2.784938 4.578189 4.993063 4.308120 13 H 3.367937 1.094135 2.713598 4.968806 6.000812 14 H 4.232058 2.713574 1.094141 3.611923 5.498955 15 S 3.808612 2.079627 2.079563 4.321532 5.613915 16 O 3.933720 2.997945 2.998087 4.428809 5.351180 17 O 5.087132 2.899464 2.899111 5.480090 7.000847 18 H 4.564912 3.706716 1.088061 2.552093 4.801865 19 H 2.732379 1.088059 3.706706 5.497268 5.899875 11 12 13 14 15 11 H 0.000000 12 H 2.490471 0.000000 13 H 5.498954 3.611903 0.000000 14 H 6.000782 4.968764 2.331816 0.000000 15 S 5.613972 4.321655 2.527050 2.526998 0.000000 16 O 5.351166 4.428730 3.755763 3.755860 1.444157 17 O 7.001016 5.480502 2.889637 2.889322 1.440726 18 H 5.899906 5.497297 3.769652 1.771669 2.733224 19 H 4.801855 2.552114 1.771681 3.769635 2.733288 16 17 18 19 16 O 0.000000 17 O 2.504925 0.000000 18 H 3.384660 3.394463 0.000000 19 H 3.384391 3.394999 4.747965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1628559 0.7185346 0.6681794 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5714624514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000082 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345066201805E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=3.58D-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=2.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 53 RMS=2.04D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.66D-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 6 -0.001477790 -0.000503562 0.008403236 2 6 -0.001479300 0.000504934 0.008403615 3 6 0.002613028 0.000214413 -0.004712608 4 6 -0.001921027 0.003245097 -0.001373975 5 6 -0.001919559 -0.003245069 -0.001373174 6 6 0.002615042 -0.000214346 -0.004711709 7 6 0.028307653 -0.021718213 0.029265671 8 6 0.028300131 0.021717856 0.029267844 9 1 0.000042846 0.000035083 -0.000114391 10 1 0.000166595 -0.000134410 0.000031659 11 1 0.000166731 0.000134519 0.000031752 12 1 0.000043078 -0.000035063 -0.000114094 13 1 -0.001635917 0.001566091 -0.000086021 14 1 -0.001635447 -0.001566557 -0.000085249 15 16 -0.046514530 -0.000007488 -0.053776294 16 8 0.000045679 -0.000005371 -0.017272500 17 8 -0.010315980 0.000012260 0.002210957 18 1 0.002298832 0.001790226 0.003002567 19 1 0.002299936 -0.001790401 0.003002714 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776294 RMS 0.013249099 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 = 0.002285029 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44241 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725456 0.708839 -0.633087 2 6 0 -0.725390 -0.708902 -0.633005 3 6 0 -1.828893 -1.408245 -0.100829 4 6 0 -2.905328 -0.704860 0.423429 5 6 0 -2.905415 0.704691 0.423313 6 6 0 -1.829056 1.408126 -0.101036 7 6 0 0.586191 1.312801 -0.875550 8 6 0 0.586304 -1.312763 -0.875426 9 1 0 -1.819925 -2.496468 -0.086147 10 1 0 -3.753926 -1.238257 0.849653 11 1 0 -3.754087 1.238052 0.849436 12 1 0 -1.820222 2.496353 -0.086516 13 1 0 1.013693 1.173968 -1.874704 14 1 0 1.013790 -1.173957 -1.874597 15 16 0 1.682143 0.000070 0.256551 16 8 0 1.384982 0.000333 1.671223 17 8 0 3.053833 -0.000222 -0.187272 18 1 0 0.683010 -2.364621 -0.610939 19 1 0 0.682793 2.364678 -0.611104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417741 0.000000 3 C 2.446000 1.410677 0.000000 4 C 2.804749 2.422436 1.388636 0.000000 5 C 2.422441 2.804738 2.428605 1.409551 0.000000 6 C 1.410679 2.445992 2.816371 2.428608 1.388637 7 C 1.464232 2.422057 3.719801 4.236627 3.774673 8 C 2.422047 1.464226 2.538167 3.774660 4.236619 9 H 3.430890 2.166207 1.088359 2.155835 3.418370 10 H 3.893756 3.413286 2.153617 1.089174 2.162587 11 H 3.413290 3.893746 3.407677 2.162587 1.089174 12 H 2.166208 3.430884 3.904634 3.418371 2.155835 13 H 2.186914 2.848056 4.230219 4.916313 4.567331 14 H 2.848024 2.186910 3.358867 4.567325 4.916286 15 S 2.662770 2.662737 3.799795 4.644315 4.644350 16 O 3.204025 3.204084 3.931062 4.523388 4.523373 17 O 3.870987 3.870844 5.082421 6.031671 6.031778 18 H 3.380891 2.173818 2.735786 4.086673 4.833958 19 H 2.173810 3.380881 4.561129 4.833936 4.086663 6 7 8 9 10 6 C 0.000000 7 C 2.538184 0.000000 8 C 3.719795 2.625564 0.000000 9 H 3.904634 4.574176 2.795364 0.000000 10 H 3.407680 5.321733 4.671086 2.489815 0.000000 11 H 2.153617 4.671101 5.321728 4.308473 2.476309 12 H 1.088359 2.795388 4.574178 4.992821 4.308473 13 H 3.358861 1.095601 2.713862 4.969953 5.997595 14 H 4.230182 2.713835 1.095606 3.602434 5.491520 15 S 3.799870 2.050860 2.050797 4.314467 5.606788 16 O 3.931008 2.974339 2.974480 4.426488 5.349529 17 O 5.082665 2.878717 2.878371 5.476768 6.996679 18 H 4.561151 3.688201 1.088904 2.560757 4.805042 19 H 2.735790 1.088903 3.688190 5.492715 5.899104 11 12 13 14 15 11 H 0.000000 12 H 2.489812 0.000000 13 H 5.491518 3.602415 0.000000 14 H 5.997565 4.969912 2.347924 0.000000 15 S 5.606845 4.314589 2.523314 2.523258 0.000000 16 O 5.349515 4.426409 3.753515 3.753609 1.445545 17 O 6.996846 5.477175 2.896260 2.895945 1.441704 18 H 5.899134 5.492746 3.772010 1.767463 2.709718 19 H 4.805036 2.560784 1.767476 3.771990 2.709779 16 17 18 19 16 O 0.000000 17 O 2.497812 0.000000 18 H 3.360660 3.375007 0.000000 19 H 3.360390 3.375532 4.729299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1802343 0.7205647 0.6695236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9118601354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000113 0.000000 0.000326 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404504635624E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=3.85D-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=8.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.53D-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= 25 RMS=4.08D-08 Max=4.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-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 6 -0.000331456 -0.000069172 0.008744445 2 6 -0.000333075 0.000070527 0.008744866 3 6 0.002330840 -0.000038197 -0.004493118 4 6 -0.001765802 0.002811455 -0.001690262 5 6 -0.001764275 -0.002811352 -0.001689538 6 6 0.002333022 0.000038194 -0.004492328 7 6 0.026885994 -0.020931276 0.029046845 8 6 0.026878179 0.020930282 0.029048672 9 1 0.000019836 0.000010872 -0.000133748 10 1 0.000152715 -0.000129439 0.000004128 11 1 0.000152870 0.000129562 0.000004220 12 1 0.000020088 -0.000010861 -0.000133470 13 1 -0.001345617 0.001508794 0.000244940 14 1 -0.001345239 -0.001509243 0.000245613 15 16 -0.045261762 -0.000006849 -0.053173324 16 8 -0.000580425 -0.000005554 -0.018034429 17 8 -0.010652459 0.000012450 0.001616510 18 1 0.002302739 0.001750495 0.003069924 19 1 0.002303828 -0.001750688 0.003070055 ------------------------------------------------------------------- Cartesian Forces: Max 0.053173324 RMS 0.012979671 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= -0.0000987838 Current lowest Hessian eigenvalue = 0.0004001716 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994808 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.68665 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725386 0.708867 -0.629029 2 6 0 -0.725321 -0.708929 -0.628946 3 6 0 -1.827883 -1.408314 -0.102819 4 6 0 -2.906093 -0.703672 0.422586 5 6 0 -2.906179 0.703503 0.422470 6 6 0 -1.828045 1.408195 -0.103026 7 6 0 0.598064 1.303537 -0.862404 8 6 0 0.598173 -1.303499 -0.862279 9 1 0 -1.819876 -2.496469 -0.086936 10 1 0 -3.753145 -1.238934 0.849580 11 1 0 -3.753304 1.238729 0.849364 12 1 0 -1.820171 2.496354 -0.087304 13 1 0 1.007328 1.181968 -1.873015 14 1 0 1.007427 -1.181960 -1.872904 15 16 0 1.674557 0.000069 0.247566 16 8 0 1.384669 0.000331 1.664966 17 8 0 3.050162 -0.000218 -0.186837 18 1 0 0.695389 -2.355323 -0.594163 19 1 0 0.695178 2.355379 -0.594328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417796 0.000000 3 C 2.444351 1.407690 0.000000 4 C 2.802970 2.421055 1.391081 0.000000 5 C 2.421061 2.802959 2.428667 1.407175 0.000000 6 C 1.407692 2.444342 2.816509 2.428670 1.391082 7 C 1.469563 2.419891 3.717032 4.237830 3.780299 8 C 2.419883 1.469556 2.544310 3.780284 4.237820 9 H 3.430154 2.164977 1.088300 2.157220 3.417509 10 H 3.891984 3.410962 2.154620 1.089186 2.161674 11 H 3.410966 3.891973 3.408920 2.161673 1.089186 12 H 2.164978 3.430147 3.904706 3.417511 2.157219 13 H 2.184863 2.850487 4.228662 4.913277 4.562206 14 H 2.850455 2.184858 3.350137 4.562200 4.913250 15 S 2.651516 2.651484 3.791226 4.637697 4.637731 16 O 3.196368 3.196426 3.928083 4.522141 4.522126 17 O 3.866923 3.866783 5.077905 6.028533 6.028638 18 H 3.377733 2.174912 2.739553 4.090526 4.833348 19 H 2.174904 3.377722 4.557719 4.833328 4.090519 6 7 8 9 10 6 C 0.000000 7 C 2.544330 0.000000 8 C 3.717027 2.607037 0.000000 9 H 3.904706 4.570321 2.805583 0.000000 10 H 3.408923 5.322412 4.676387 2.489174 0.000000 11 H 2.154620 4.676404 5.322406 4.308887 2.477663 12 H 1.088300 2.805611 4.570323 4.992823 4.308887 13 H 3.350132 1.097092 2.714138 4.971324 5.994614 14 H 4.228626 2.714109 1.097098 3.593224 5.484360 15 S 3.791300 2.022350 2.022288 4.307627 5.599776 16 O 3.928029 2.950372 2.950512 4.424057 5.347687 17 O 5.078145 2.858138 2.857799 5.473438 6.992393 18 H 4.557742 3.669971 1.089803 2.569779 4.808344 19 H 2.739560 1.089802 3.669959 5.488477 5.898435 11 12 13 14 15 11 H 0.000000 12 H 2.489171 0.000000 13 H 5.484359 3.593206 0.000000 14 H 5.994584 4.971284 2.363928 0.000000 15 S 5.599832 4.307749 2.517726 2.517667 0.000000 16 O 5.347673 4.423978 3.749128 3.749220 1.446741 17 O 6.992557 5.473840 2.900678 2.900363 1.442566 18 H 5.898462 5.488508 3.774281 1.763329 2.686103 19 H 4.808342 2.569811 1.763341 3.774258 2.686160 16 17 18 19 16 O 0.000000 17 O 2.490591 0.000000 18 H 3.335848 3.355203 0.000000 19 H 3.335575 3.355717 4.710703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1979362 0.7226775 0.6708658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2645556810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000142 0.000000 0.000374 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462102690581E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-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=3.72D-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=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.15D-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= 43 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.78D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.01D-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 6 0.000711670 0.000224538 0.009008527 2 6 0.000709927 -0.000223227 0.009008945 3 6 0.002062201 -0.000267667 -0.004203218 4 6 -0.001575928 0.002364971 -0.002010405 5 6 -0.001574333 -0.002364789 -0.002009767 6 6 0.002064550 0.000267614 -0.004202531 7 6 0.025006931 -0.019563604 0.028293458 8 6 0.024998936 0.019561923 0.028294948 9 1 -0.000000482 -0.000011361 -0.000156763 10 1 0.000134452 -0.000120146 -0.000031325 11 1 0.000134622 0.000120283 -0.000031235 12 1 -0.000000212 0.000011357 -0.000156506 13 1 -0.001049119 0.001449857 0.000529850 14 1 -0.001048846 -0.001450307 0.000530418 15 16 -0.043076577 -0.000006099 -0.051513829 16 8 -0.001257620 -0.000005669 -0.018446569 17 8 -0.010744281 0.000012538 0.000904912 18 1 0.002251522 0.001667552 0.003095495 19 1 0.002252586 -0.001667763 0.003095594 ------------------------------------------------------------------- Cartesian Forces: Max 0.051513829 RMS 0.012465952 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 = 0.001786518 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.93090 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724839 0.709012 -0.624654 2 6 0 -0.724776 -0.709073 -0.624571 3 6 0 -1.826946 -1.408489 -0.104758 4 6 0 -2.906800 -0.702637 0.421546 5 6 0 -2.906886 0.702468 0.421430 6 6 0 -1.827107 1.408371 -0.104964 7 6 0 0.609551 1.294581 -0.849067 8 6 0 0.609656 -1.294544 -0.848941 9 1 0 -1.819930 -2.496588 -0.087906 10 1 0 -3.752438 -1.239581 0.849279 11 1 0 -3.752597 1.239377 0.849063 12 1 0 -1.820224 2.496473 -0.088272 13 1 0 1.002276 1.190074 -1.869720 14 1 0 1.002375 -1.190068 -1.869607 15 16 0 1.667052 0.000068 0.238506 16 8 0 1.384089 0.000329 1.658305 17 8 0 3.046315 -0.000214 -0.186655 18 1 0 0.707957 -2.346138 -0.576497 19 1 0 0.707752 2.346193 -0.576660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418085 0.000000 3 C 2.443101 1.405051 0.000000 4 C 2.801470 2.419841 1.393308 0.000000 5 C 2.419847 2.801458 2.428844 1.405105 0.000000 6 C 1.405053 2.443091 2.816860 2.428848 1.393309 7 C 1.474399 2.417738 3.714446 4.238875 3.785510 8 C 2.417730 1.474390 2.550259 3.785492 4.238864 9 H 3.429751 2.163927 1.088252 2.158492 3.416848 10 H 3.890482 3.408873 2.155513 1.089206 2.160919 11 H 3.408878 3.890470 3.410147 2.160917 1.089206 12 H 2.163929 3.429744 3.905002 3.416850 2.158491 13 H 2.182782 2.853045 4.227543 4.910512 4.557266 14 H 2.853013 2.182778 3.341775 4.557260 4.910485 15 S 2.639847 2.639815 3.782841 4.631136 4.631170 16 O 3.187744 3.187802 3.924781 4.520560 4.520544 17 O 3.862182 3.862043 5.073324 6.025187 6.025290 18 H 3.374784 2.176009 2.743622 4.094344 4.832902 19 H 2.176002 3.374771 4.554671 4.832883 4.094340 6 7 8 9 10 6 C 0.000000 7 C 2.550283 0.000000 8 C 3.714440 2.589126 0.000000 9 H 3.905002 4.566696 2.815488 0.000000 10 H 3.410151 5.322904 4.681329 2.488568 0.000000 11 H 2.155513 4.681349 5.322897 4.309356 2.478959 12 H 1.088252 2.815521 4.566699 4.993061 4.309357 13 H 3.341770 1.098585 2.714676 4.973046 5.991952 14 H 4.227507 2.714645 1.098591 3.584252 5.477503 15 S 3.782914 1.994214 1.994154 4.301033 5.592911 16 O 3.924727 2.926074 2.926214 4.421491 5.345635 17 O 5.073561 2.837798 2.837467 5.470098 6.988007 18 H 4.554693 3.652234 1.090751 2.579064 4.811698 19 H 2.743632 1.090750 3.652222 5.484577 5.897828 11 12 13 14 15 11 H 0.000000 12 H 2.488564 0.000000 13 H 5.477502 3.584235 0.000000 14 H 5.991922 4.973007 2.380142 0.000000 15 S 5.592966 4.301153 2.510510 2.510450 0.000000 16 O 5.345620 4.421412 3.742758 3.742848 1.447721 17 O 6.988169 5.470495 2.903031 2.902717 1.443304 18 H 5.897854 5.484609 3.776750 1.759350 2.662475 19 H 4.811699 2.579102 1.759363 3.776725 2.662528 16 17 18 19 16 O 0.000000 17 O 2.483319 0.000000 18 H 3.310196 3.335154 0.000000 19 H 3.309921 3.335656 4.692331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2159192 0.7248767 0.6722012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6285855367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000170 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.516885670610E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-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=5.94D-05 Max=6.94D-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= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001616109 0.000403079 0.009195407 2 6 0.001614230 -0.000401849 0.009195805 3 6 0.001821001 -0.000463227 -0.003859876 4 6 -0.001364865 0.001931767 -0.002326391 5 6 -0.001363212 -0.001931494 -0.002325837 6 6 0.001823528 0.000463126 -0.003859270 7 6 0.022750443 -0.017661391 0.027043278 8 6 0.022742379 0.017659004 0.027044458 9 1 -0.000017360 -0.000030513 -0.000182476 10 1 0.000112329 -0.000107326 -0.000074295 11 1 0.000112518 0.000107475 -0.000074211 12 1 -0.000017071 0.000030500 -0.000182240 13 1 -0.000767450 0.001399779 0.000757840 14 1 -0.000767288 -0.001400246 0.000758312 15 16 -0.040038322 -0.000005263 -0.048873696 16 8 -0.001965311 -0.000005722 -0.018489701 17 8 -0.010586396 0.000012532 0.000090872 18 1 0.002146853 0.001544794 0.003080982 19 1 0.002147884 -0.001545025 0.003081042 ------------------------------------------------------------------- Cartesian Forces: Max 0.048873696 RMS 0.011730682 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 = 0.000002475 at pt 29 Maximum DWI gradient std dev = 0.001652201 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.17514 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723825 0.709237 -0.619889 2 6 0 -0.723762 -0.709298 -0.619806 3 6 0 -1.826059 -1.408768 -0.106648 4 6 0 -2.907447 -0.701743 0.420270 5 6 0 -2.907532 0.701574 0.420155 6 6 0 -1.826218 1.408649 -0.106854 7 6 0 0.620623 1.286082 -0.835532 8 6 0 0.620723 -1.286046 -0.835407 9 1 0 -1.820080 -2.496822 -0.089109 10 1 0 -3.751828 -1.240188 0.848670 11 1 0 -3.751985 1.239985 0.848454 12 1 0 -1.820372 2.496706 -0.089474 13 1 0 0.998477 1.198512 -1.864939 14 1 0 0.998577 -1.198510 -1.864823 15 16 0 1.659669 0.000067 0.229391 16 8 0 1.383191 0.000327 1.651220 17 8 0 3.042299 -0.000209 -0.186793 18 1 0 0.720631 -2.337158 -0.557766 19 1 0 0.720432 2.337211 -0.557930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418536 0.000000 3 C 2.442188 1.402728 0.000000 4 C 2.800179 2.418738 1.395323 0.000000 5 C 2.418745 2.800166 2.429125 1.403317 0.000000 6 C 1.402731 2.442177 2.817417 2.429130 1.395325 7 C 1.478780 2.415668 3.712107 4.239783 3.790286 8 C 2.415660 1.478771 2.555952 3.790266 4.239770 9 H 3.429624 2.163052 1.088212 2.159662 3.416378 10 H 3.889181 3.406970 2.156302 1.089233 2.160301 11 H 3.406975 3.889168 3.411350 2.160300 1.089233 12 H 2.163054 3.429617 3.905516 3.416380 2.159661 13 H 2.180794 2.855907 4.226997 4.908095 4.552527 14 H 2.855876 2.180791 3.333760 4.552521 4.908068 15 S 2.627783 2.627752 3.774658 4.624664 4.624698 16 O 3.178051 3.178109 3.921089 4.518596 4.518581 17 O 3.856757 3.856621 5.068666 6.021641 6.021742 18 H 3.372067 2.177165 2.747916 4.098059 4.832576 19 H 2.177157 3.372054 4.551992 4.832558 4.098058 6 7 8 9 10 6 C 0.000000 7 C 2.555978 0.000000 8 C 3.712101 2.572128 0.000000 9 H 3.905516 4.563391 2.824971 0.000000 10 H 3.411354 5.323241 4.685874 2.488012 0.000000 11 H 2.156302 4.685897 5.323232 4.309873 2.480173 12 H 1.088212 2.825008 4.563396 4.993528 4.309874 13 H 3.333755 1.100055 2.715818 4.975272 5.989685 14 H 4.226961 2.715784 1.100061 3.575417 5.470934 15 S 3.774729 1.966600 1.966543 4.294712 5.586236 16 O 3.921034 2.901485 2.901625 4.418760 5.343349 17 O 5.068899 2.817787 2.817465 5.466750 6.983544 18 H 4.552014 3.635247 1.091742 2.588503 4.815007 19 H 2.747931 1.091741 3.635235 5.481047 5.897238 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 5.470934 3.575402 0.000000 14 H 5.989655 4.975235 2.397022 0.000000 15 S 5.586290 4.294831 2.501932 2.501871 0.000000 16 O 5.343334 4.418681 3.734572 3.734661 1.448460 17 O 6.983704 5.467141 2.903501 2.903189 1.443910 18 H 5.897262 5.481080 3.779797 1.755611 2.638945 19 H 4.815011 2.588547 1.755625 3.779769 2.638994 16 17 18 19 16 O 0.000000 17 O 2.476072 0.000000 18 H 3.283663 3.314981 0.000000 19 H 3.283386 3.315471 4.674369 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341232 0.7271669 0.6735224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0026430083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000194 0.000000 0.000464 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.567981248072E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-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=2.29D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.34D-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=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002361010 0.000494357 0.009298258 2 6 0.002359001 -0.000493250 0.009298612 3 6 0.001613635 -0.000618071 -0.003474837 4 6 -0.001145853 0.001529956 -0.002630174 5 6 -0.001144133 -0.001529582 -0.002629698 6 6 0.001616347 0.000617935 -0.003474301 7 6 0.020181970 -0.015278162 0.025331414 8 6 0.020173971 0.015275088 0.025332339 9 1 -0.000030567 -0.000046001 -0.000209533 10 1 0.000086627 -0.000091771 -0.000124419 11 1 0.000086834 0.000091933 -0.000124343 12 1 -0.000030259 0.000045977 -0.000209321 13 1 -0.000517165 0.001365663 0.000923688 14 1 -0.000517113 -0.001366160 0.000924077 15 16 -0.036221229 -0.000004389 -0.045331549 16 8 -0.002680968 -0.000005711 -0.018145019 17 8 -0.010174727 0.000012436 -0.000809368 18 1 0.001990816 0.001386183 0.003027083 19 1 0.001991805 -0.001386429 0.003027091 ------------------------------------------------------------------- Cartesian Forces: Max 0.045331549 RMS 0.010796390 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 = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001592187 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.41938 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722338 0.709519 -0.614639 2 6 0 -0.722276 -0.709579 -0.614556 3 6 0 -1.825195 -1.409149 -0.108491 4 6 0 -2.908033 -0.700980 0.418707 5 6 0 -2.908117 0.700811 0.418592 6 6 0 -1.825353 1.409030 -0.108697 7 6 0 0.631228 1.278233 -0.821795 8 6 0 0.631324 -1.278200 -0.821669 9 1 0 -1.820321 -2.497169 -0.090608 10 1 0 -3.751343 -1.240741 0.847642 11 1 0 -3.751499 1.240540 0.847427 12 1 0 -1.820611 2.497053 -0.090971 13 1 0 0.995840 1.207599 -1.858769 14 1 0 0.995940 -1.207600 -1.858651 15 16 0 1.652465 0.000066 0.220243 16 8 0 1.381907 0.000324 1.643690 17 8 0 3.038130 -0.000204 -0.187340 18 1 0 0.733298 -2.328503 -0.537744 19 1 0 0.733105 2.328554 -0.537908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419098 0.000000 3 C 2.441564 1.400689 0.000000 4 C 2.799031 2.417692 1.397132 0.000000 5 C 2.417699 2.799016 2.429499 1.401791 0.000000 6 C 1.400691 2.441552 2.818179 2.429504 1.397134 7 C 1.482730 2.413777 3.710099 4.240577 3.794593 8 C 2.413770 1.482720 2.561300 3.794570 4.240562 9 H 3.429727 2.162337 1.088178 2.160744 3.416088 10 H 3.888014 3.405201 2.156988 1.089266 2.159801 11 H 3.405207 3.888000 3.412517 2.159799 1.089266 12 H 2.162339 3.429719 3.906244 3.416090 2.160743 13 H 2.179008 2.859294 4.227183 4.906097 4.547975 14 H 2.859263 2.179005 3.326031 4.547969 4.906070 15 S 2.615347 2.615317 3.766706 4.618333 4.618365 16 O 3.167152 3.167211 3.916920 4.516193 4.516177 17 O 3.850637 3.850504 5.063919 6.017909 6.018008 18 H 3.369624 2.178419 2.752337 4.101575 4.832310 19 H 2.178411 3.369609 4.549695 4.832295 4.101577 6 7 8 9 10 6 C 0.000000 7 C 2.561329 0.000000 8 C 3.710093 2.556433 0.000000 9 H 3.906244 4.560525 2.833885 0.000000 10 H 3.412522 5.323455 4.689965 2.487522 0.000000 11 H 2.156988 4.689991 5.323445 4.310431 2.481281 12 H 1.088178 2.833926 4.560530 4.994222 4.310433 13 H 3.326027 1.101475 2.718022 4.978199 5.987885 14 H 4.227148 2.717986 1.101481 3.566552 5.464596 15 S 3.766776 1.939712 1.939658 4.288713 5.579819 16 O 3.916865 2.876663 2.876803 4.415827 5.340805 17 O 5.064147 2.798234 2.797921 5.463400 6.979044 18 H 4.549717 3.619344 1.092771 2.597951 4.818145 19 H 2.752355 1.092769 3.619331 5.477926 5.896600 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 5.464596 3.566538 0.000000 14 H 5.987856 4.978162 2.415199 0.000000 15 S 5.579871 4.288830 2.492305 2.492244 0.000000 16 O 5.340789 4.415748 3.724753 3.724841 1.448932 17 O 6.979201 5.463784 2.902311 2.902004 1.444365 18 H 5.896623 5.477960 3.783920 1.752198 2.615654 19 H 4.818153 2.598001 1.752211 3.783891 2.615698 16 17 18 19 16 O 0.000000 17 O 2.468956 0.000000 18 H 3.256192 3.294846 0.000000 19 H 3.255913 3.295323 4.657057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2524572 0.7295537 0.6748187 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3847872759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000214 0.000000 0.000507 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614627411376E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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=1.98D-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=9.72D-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 6 0.002933767 0.000524046 0.009304091 2 6 0.002931637 -0.000523103 0.009304392 3 6 0.001440719 -0.000728151 -0.003056037 4 6 -0.000932805 0.001171517 -0.002913218 5 6 -0.000931014 -0.001171031 -0.002912819 6 6 0.001443624 0.000727991 -0.003055555 7 6 0.017365190 -0.012485005 0.023199016 8 6 0.017357423 0.012481312 0.023199781 9 1 -0.000040202 -0.000057411 -0.000236133 10 1 0.000057343 -0.000074305 -0.000181174 11 1 0.000057567 0.000074478 -0.000181105 12 1 -0.000039872 0.000057376 -0.000235943 13 1 -0.000310908 0.001351116 0.001026286 14 1 -0.000310957 -0.001351653 0.001026606 15 16 -0.031710019 -0.000003532 -0.040983134 16 8 -0.003377664 -0.000005637 -0.017395372 17 8 -0.009506822 0.000012251 -0.001776245 18 1 0.001786026 0.001196739 0.002933308 19 1 0.001786966 -0.001196999 0.002933256 ------------------------------------------------------------------- Cartesian Forces: Max 0.040983134 RMS 0.009690334 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 = 0.001615357 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.66359 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720360 0.709841 -0.608781 2 6 0 -0.720300 -0.709901 -0.608698 3 6 0 -1.824327 -1.409631 -0.110283 4 6 0 -2.908561 -0.700335 0.416782 5 6 0 -2.908644 0.700166 0.416667 6 6 0 -1.824483 1.409512 -0.110489 7 6 0 0.641283 1.271297 -0.807852 8 6 0 0.641374 -1.271266 -0.807725 9 1 0 -1.820652 -2.497629 -0.092481 10 1 0 -3.751034 -1.241226 0.846037 11 1 0 -3.751189 1.241025 0.845822 12 1 0 -1.820939 2.497513 -0.092843 13 1 0 0.994226 1.217765 -1.851288 14 1 0 0.994326 -1.217770 -1.851167 15 16 0 1.645527 0.000065 0.211096 16 8 0 1.380146 0.000322 1.635697 17 8 0 3.033830 -0.000198 -0.188425 18 1 0 0.745791 -2.320334 -0.516142 19 1 0 0.745605 2.320384 -0.516306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419742 0.000000 3 C 2.441189 1.398898 0.000000 4 C 2.797964 2.416648 1.398737 0.000000 5 C 2.416656 2.797948 2.429952 1.400501 0.000000 6 C 1.398900 2.441177 2.819144 2.429958 1.398739 7 C 1.486248 2.412202 3.708532 4.241280 3.798371 8 C 2.412195 1.486237 2.566175 3.798345 4.241263 9 H 3.430025 2.161764 1.088149 2.161750 3.415970 10 H 3.886919 3.403514 2.157570 1.089304 2.159394 11 H 3.403520 3.886904 3.413637 2.159392 1.089304 12 H 2.161767 3.430017 3.907185 3.415973 2.161749 13 H 2.177525 2.863482 4.228304 4.904590 4.543559 14 H 2.863452 2.177522 3.318477 4.543552 4.904562 15 S 2.602576 2.602547 3.759044 4.612221 4.612252 16 O 3.154874 3.154933 3.912169 4.513279 4.513263 17 O 3.843800 3.843670 5.059081 6.014024 6.014121 18 H 3.367513 2.179790 2.756738 4.104757 4.832023 19 H 2.179783 3.367497 4.547792 4.832010 4.104763 6 7 8 9 10 6 C 0.000000 7 C 2.566207 0.000000 8 C 3.708526 2.542563 0.000000 9 H 3.907185 4.558254 2.842026 0.000000 10 H 3.413642 5.323586 4.693515 2.487114 0.000000 11 H 2.157571 4.693544 5.323573 4.311023 2.482251 12 H 1.088149 2.842073 4.558260 4.995142 4.311024 13 H 3.318474 1.102811 2.721911 4.982077 5.986626 14 H 4.228269 2.721874 1.102818 3.557403 5.458378 15 S 3.759112 1.913842 1.913793 4.283110 5.573762 16 O 3.912114 2.851706 2.851847 4.412648 5.337979 17 O 5.059304 2.779329 2.779027 5.460070 6.974571 18 H 4.547814 3.604973 1.093832 2.607211 4.820937 19 H 2.756760 1.093830 3.604960 5.475267 5.895829 11 12 13 14 15 11 H 0.000000 12 H 2.487110 0.000000 13 H 5.458379 3.557392 0.000000 14 H 5.986596 4.982042 2.435535 0.000000 15 S 5.573813 4.283224 2.482018 2.481958 0.000000 16 O 5.337963 4.412569 3.713511 3.713600 1.449108 17 O 6.974724 5.460447 2.899746 2.899443 1.444646 18 H 5.895850 5.475302 3.789786 1.749202 2.592808 19 H 4.820950 2.607267 1.749216 3.789756 2.592846 16 17 18 19 16 O 0.000000 17 O 2.462131 0.000000 18 H 3.227733 3.274989 0.000000 19 H 3.227452 3.275451 4.640718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2707763 0.7320416 0.6760723 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7718674904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000226 0.000000 0.000550 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656208641105E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=8.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.60D-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=8.50D-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 6 0.003325387 0.000513202 0.009194111 2 6 0.003323162 -0.000512470 0.009194352 3 6 0.001297895 -0.000791011 -0.002609177 4 6 -0.000741184 0.000863772 -0.003165906 5 6 -0.000739316 -0.000863158 -0.003165574 6 6 0.001300994 0.000790838 -0.002608727 7 6 0.014376728 -0.009386370 0.020705115 8 6 0.014369390 0.009382179 0.020705850 9 1 -0.000046534 -0.000064392 -0.000259833 10 1 0.000024239 -0.000055826 -0.000243685 11 1 0.000024481 0.000056010 -0.000243625 12 1 -0.000046181 0.000064350 -0.000259665 13 1 -0.000157728 0.001355633 0.001067897 14 1 -0.000157862 -0.001356212 0.001068169 15 16 -0.026622072 -0.000002753 -0.035961829 16 8 -0.004020370 -0.000005507 -0.016229760 17 8 -0.008584770 0.000011980 -0.002783805 18 1 0.001536430 0.000983722 0.002798108 19 1 0.001537310 -0.000983988 0.002797983 ------------------------------------------------------------------- Cartesian Forces: Max 0.035961829 RMS 0.008450999 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 = 0.001737276 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 3.90777 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717862 0.710195 -0.602166 2 6 0 -0.717804 -0.710254 -0.602082 3 6 0 -1.823424 -1.410216 -0.112012 4 6 0 -2.909045 -0.699797 0.414396 5 6 0 -2.909126 0.699629 0.414281 6 6 0 -1.823578 1.410097 -0.112217 7 6 0 0.650649 1.265632 -0.793721 8 6 0 0.650735 -1.265604 -0.793593 9 1 0 -1.821075 -2.498201 -0.094819 10 1 0 -3.750984 -1.241623 0.843624 11 1 0 -3.751136 1.241424 0.843410 12 1 0 -1.821359 2.498085 -0.095180 13 1 0 0.993439 1.229583 -1.842555 14 1 0 0.993537 -1.229593 -1.842432 15 16 0 1.638989 0.000065 0.202009 16 8 0 1.377792 0.000319 1.627244 17 8 0 3.029451 -0.000191 -0.190230 18 1 0 0.757837 -2.312879 -0.492620 19 1 0 0.757658 2.312927 -0.492786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420448 0.000000 3 C 2.441037 1.397323 0.000000 4 C 2.796918 2.415548 1.400133 0.000000 5 C 2.415556 2.796901 2.430469 1.399425 0.000000 6 C 1.397326 2.441023 2.820313 2.430475 1.400136 7 C 1.489304 2.411123 3.707550 4.241919 3.801530 8 C 2.411116 1.489292 2.570395 3.801501 4.241899 9 H 3.430493 2.161314 1.088124 2.162692 3.416014 10 H 3.885837 3.401852 2.158043 1.089346 2.159055 11 H 3.401859 3.885820 3.414689 2.159053 1.089346 12 H 2.161317 3.430484 3.908338 3.416017 2.162691 13 H 2.176438 2.868814 4.230607 4.903643 4.539182 14 H 2.868784 2.176435 3.310929 4.539174 4.903614 15 S 2.589543 2.589515 3.751774 4.606465 4.606495 16 O 3.141012 3.141072 3.906713 4.509781 4.509765 17 O 3.836235 3.836109 5.054175 6.010054 6.010148 18 H 3.365808 2.181263 2.760901 4.107400 4.831593 19 H 2.181256 3.365792 4.546292 4.831583 4.107409 6 7 8 9 10 6 C 0.000000 7 C 2.570431 0.000000 8 C 3.707543 2.531235 0.000000 9 H 3.908338 4.556789 2.849111 0.000000 10 H 3.414695 5.323683 4.696402 2.486808 0.000000 11 H 2.158044 4.696435 5.323668 4.311636 2.483047 12 H 1.088124 2.849162 4.556795 4.996287 4.311638 13 H 3.310927 1.104019 2.728318 4.987228 5.985981 14 H 4.230572 2.728280 1.104025 3.547613 5.452111 15 S 3.751839 1.889432 1.889388 4.278023 5.568237 16 O 3.906657 2.826804 2.826946 4.409178 5.334868 17 O 5.054393 2.761378 2.761087 5.456809 6.970244 18 H 4.546313 3.592755 1.094917 2.615985 4.823132 19 H 2.760926 1.094915 3.592742 5.473134 5.894800 11 12 13 14 15 11 H 0.000000 12 H 2.486803 0.000000 13 H 5.452114 3.547606 0.000000 14 H 5.985950 4.987195 2.459176 0.000000 15 S 5.568287 4.278135 2.471577 2.471519 0.000000 16 O 5.334852 4.409098 3.701124 3.701214 1.448971 17 O 6.970393 5.457177 2.896182 2.895885 1.444727 18 H 5.894819 5.473170 3.798272 1.746728 2.570729 19 H 4.823149 2.616047 1.746741 3.798240 2.570762 16 17 18 19 16 O 0.000000 17 O 2.455847 0.000000 18 H 3.198289 3.255794 0.000000 19 H 3.198006 3.256240 4.625806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888411 0.7346287 0.6772541 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1584654216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000226 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692325523536E-01 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=3.87D-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=7.19D-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 6 0.003528013 0.000477472 0.008944550 2 6 0.003525742 -0.000476994 0.008944748 3 6 0.001176300 -0.000805156 -0.002139930 4 6 -0.000589484 0.000610507 -0.003376779 5 6 -0.000587539 -0.000609750 -0.003376502 6 6 0.001179583 0.000804981 -0.002139497 7 6 0.011323981 -0.006143721 0.017943610 8 6 0.011317304 0.006139219 0.017944484 9 1 -0.000049852 -0.000066646 -0.000277299 10 1 -0.000012919 -0.000037350 -0.000310324 11 1 -0.000012661 0.000037547 -0.000310272 12 1 -0.000049473 0.000066598 -0.000277151 13 1 -0.000062633 0.001373497 0.001054250 14 1 -0.000062830 -0.001374114 0.001054501 15 16 -0.021139456 -0.000002121 -0.030467400 16 8 -0.004560437 -0.000005331 -0.014655462 17 8 -0.007423201 0.000011623 -0.003794279 18 1 0.001249375 0.000758106 0.002619478 19 1 0.001250187 -0.000758366 0.002619274 ------------------------------------------------------------------- Cartesian Forces: Max 0.030467400 RMS 0.007136670 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 = 0.000001712 at pt 33 Maximum DWI gradient std dev = 0.001977298 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 = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 4.15188 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714816 0.710574 -0.594635 2 6 0 -0.714759 -0.710633 -0.594551 3 6 0 -1.822460 -1.410899 -0.113642 4 6 0 -2.909511 -0.699354 0.411417 5 6 0 -2.909591 0.699187 0.411302 6 6 0 -1.822611 1.410780 -0.113847 7 6 0 0.659109 1.261705 -0.779467 8 6 0 0.659190 -1.261681 -0.779339 9 1 0 -1.821596 -2.498882 -0.097709 10 1 0 -3.751328 -1.241908 0.840079 11 1 0 -3.751478 1.241711 0.839865 12 1 0 -1.821876 2.498765 -0.098069 13 1 0 0.993182 1.243756 -1.832645 14 1 0 0.993278 -1.243772 -1.832519 15 16 0 1.633065 0.000064 0.193088 16 8 0 1.374712 0.000315 1.618393 17 8 0 3.025096 -0.000184 -0.193003 18 1 0 0.768992 -2.306453 -0.466867 19 1 0 0.768821 2.306498 -0.467035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421207 0.000000 3 C 2.441081 1.395939 0.000000 4 C 2.795841 2.414339 1.401308 0.000000 5 C 2.414348 2.795822 2.431026 1.398542 0.000000 6 C 1.395943 2.441066 2.821679 2.431033 1.401311 7 C 1.491837 2.410773 3.707333 4.242524 3.803943 8 C 2.410767 1.491823 2.573714 3.803911 4.242502 9 H 3.431108 2.160966 1.088099 2.163577 3.416207 10 H 3.884713 3.400171 2.158396 1.089390 2.158754 11 H 3.400178 3.884695 3.415644 2.158752 1.089390 12 H 2.160969 3.431098 3.909695 3.416210 2.163576 13 H 2.175823 2.875687 4.234383 4.903316 4.534699 14 H 2.875658 2.175820 3.303157 4.534689 4.903286 15 S 2.576408 2.576382 3.745071 4.601288 4.601317 16 O 3.125394 3.125453 3.900433 4.505651 4.505634 17 O 3.827979 3.827858 5.049278 6.006140 6.006231 18 H 3.364589 2.182765 2.764490 4.109201 4.830841 19 H 2.182758 3.364573 4.545180 4.830834 4.109214 6 7 8 9 10 6 C 0.000000 7 C 2.573754 0.000000 8 C 3.707325 2.523385 0.000000 9 H 3.909695 4.556391 2.854748 0.000000 10 H 3.415652 5.323811 4.698465 2.486623 0.000000 11 H 2.158397 4.698501 5.323794 4.312252 2.483619 12 H 1.088099 2.854805 4.556398 4.997646 4.312254 13 H 3.303158 1.105039 2.738287 4.994028 5.986013 14 H 4.234349 2.738248 1.105045 3.536719 5.445555 15 S 3.745134 1.867134 1.867095 4.273638 5.563523 16 O 3.900376 2.802307 2.802449 4.405381 5.331526 17 O 5.049489 2.744849 2.744571 5.453714 6.966280 18 H 4.545201 3.583510 1.096013 2.623824 4.824381 19 H 2.764520 1.096012 3.583497 5.471593 5.893342 11 12 13 14 15 11 H 0.000000 12 H 2.486617 0.000000 13 H 5.445559 3.536715 0.000000 14 H 5.985981 4.993996 2.487528 0.000000 15 S 5.563570 4.273745 2.461668 2.461613 0.000000 16 O 5.331509 4.405300 3.688004 3.688094 1.448531 17 O 6.966424 5.454071 2.892142 2.891852 1.444581 18 H 5.893357 5.471629 3.810459 1.744879 2.549938 19 H 4.824402 2.623893 1.744892 3.810426 2.549964 16 17 18 19 16 O 0.000000 17 O 2.450495 0.000000 18 H 3.168026 3.237883 0.000000 19 H 3.167742 3.238310 4.612951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062590 0.7372942 0.6783164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5352231568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000207 0.000000 0.000631 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722898220556E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=8.58D-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=4.32D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 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=4.30D-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 6 0.003535715 0.000426866 0.008530695 2 6 0.003533467 -0.000426682 0.008530877 3 6 0.001062511 -0.000770332 -0.001657442 4 6 -0.000499817 0.000412376 -0.003532432 5 6 -0.000497803 -0.000411459 -0.003532197 6 6 0.001065948 0.000770173 -0.001657009 7 6 0.008364806 -0.003002077 0.015064648 8 6 0.008359039 0.002997503 0.015065849 9 1 -0.000050316 -0.000063969 -0.000284043 10 1 -0.000053935 -0.000020112 -0.000378012 11 1 -0.000053661 0.000020322 -0.000377967 12 1 -0.000049909 0.000063917 -0.000283913 13 1 -0.000024890 0.001392070 0.000995429 14 1 -0.000025119 -0.001392710 0.000995681 15 16 -0.015550758 -0.000001701 -0.024800943 16 8 -0.004929443 -0.000005126 -0.012722549 17 8 -0.006065115 0.000011181 -0.004750308 18 1 0.000939276 0.000536655 0.002396963 19 1 0.000940005 -0.000536896 0.002396673 ------------------------------------------------------------------- Cartesian Forces: Max 0.024800943 RMS 0.005833939 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 = 0.000001357 at pt 33 Maximum DWI gradient std dev = 0.002347933 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 = 0.24400 NET REACTION COORDINATE UP TO THIS POINT = 4.39588 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711231 0.710972 -0.586083 2 6 0 -0.711177 -0.711031 -0.585999 3 6 0 -1.821422 -1.411664 -0.115105 4 6 0 -2.910025 -0.698998 0.407699 5 6 0 -2.910103 0.698832 0.407585 6 6 0 -1.821569 1.411544 -0.115309 7 6 0 0.666366 1.260032 -0.765248 8 6 0 0.666442 -1.260013 -0.765118 9 1 0 -1.822216 -2.499649 -0.101179 10 1 0 -3.752272 -1.242056 0.834989 11 1 0 -3.752418 1.241862 0.834776 12 1 0 -1.822490 2.499531 -0.101537 13 1 0 0.993038 1.260974 -1.821692 14 1 0 0.993131 -1.260999 -1.821563 15 16 0 1.628061 0.000063 0.184515 16 8 0 1.370808 0.000311 1.609334 17 8 0 3.020955 -0.000176 -0.197043 18 1 0 0.778596 -2.301432 -0.438788 19 1 0 0.778434 2.301474 -0.438960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422003 0.000000 3 C 2.441296 1.394729 0.000000 4 C 2.794694 2.412989 1.402239 0.000000 5 C 2.412998 2.794673 2.431589 1.397831 0.000000 6 C 1.394733 2.441279 2.823208 2.431598 1.402242 7 C 1.493768 2.411399 3.708063 4.243134 3.805472 8 C 2.411393 1.493753 2.575845 3.805438 4.243109 9 H 3.431837 2.160697 1.088074 2.164400 3.416522 10 H 3.883515 3.398448 2.158617 1.089434 2.158465 11 H 3.398456 3.883495 3.416463 2.158462 1.089435 12 H 2.160700 3.431826 3.911219 3.416525 2.164399 13 H 2.175722 2.884457 4.239884 4.903629 4.529921 14 H 2.884429 2.175718 3.294906 4.529910 4.903598 15 S 2.563493 2.563470 3.739208 4.597034 4.597061 16 O 3.108018 3.108079 3.893288 4.500943 4.500925 17 O 3.819201 3.819085 5.044564 6.002549 6.002635 18 H 3.363906 2.184141 2.767047 4.109777 4.829538 19 H 2.184134 3.363889 4.544395 4.829534 4.109793 6 7 8 9 10 6 C 0.000000 7 C 2.575888 0.000000 8 C 3.708054 2.520045 0.000000 9 H 3.911219 4.557327 2.858484 0.000000 10 H 3.416471 5.324055 4.699542 2.486577 0.000000 11 H 2.158618 4.699581 5.324036 4.312841 2.483918 12 H 1.088074 2.858545 4.557334 4.999180 4.312843 13 H 3.294909 1.105798 2.752887 5.002809 5.986742 14 H 4.239849 2.752848 1.105804 3.524224 5.438426 15 S 3.739267 1.847817 1.847784 4.270198 5.560032 16 O 3.893230 2.778808 2.778951 4.401256 5.328136 17 O 5.044766 2.730397 2.730134 5.450950 6.963042 18 H 4.544413 3.578156 1.097098 2.630113 4.824267 19 H 2.767081 1.097098 3.578143 5.470672 5.891252 11 12 13 14 15 11 H 0.000000 12 H 2.486571 0.000000 13 H 5.438432 3.524224 0.000000 14 H 5.986709 5.002779 2.521973 0.000000 15 S 5.560077 4.270301 2.453164 2.453113 0.000000 16 O 5.328117 4.401174 3.674768 3.674860 1.447856 17 O 6.963181 5.451295 2.888326 2.888046 1.444209 18 H 5.891264 5.470707 3.827421 1.743730 2.531201 19 H 4.824293 2.630188 1.743744 3.827388 2.531221 16 17 18 19 16 O 0.000000 17 O 2.446627 0.000000 18 H 3.137442 3.222172 0.000000 19 H 3.137159 3.222579 4.602906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224504 0.7399768 0.6791870 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8872900055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000161 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748269958223E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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=8.09D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.84D-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 6 0.003351419 0.000366793 0.007938940 2 6 0.003349293 -0.000366928 0.007939155 3 6 0.000939669 -0.000689630 -0.001179333 4 6 -0.000495342 0.000266822 -0.003619550 5 6 -0.000493283 -0.000265732 -0.003619330 6 6 0.000943202 0.000689511 -0.001178888 7 6 0.005713135 -0.000292897 0.012286502 8 6 0.005708489 0.000288510 0.012288187 9 1 -0.000047907 -0.000056510 -0.000274801 10 1 -0.000097374 -0.000005566 -0.000441413 11 1 -0.000097088 0.000005789 -0.000441371 12 1 -0.000047473 0.000056460 -0.000274685 13 1 -0.000034901 0.001391193 0.000906757 14 1 -0.000035129 -0.001391838 0.000907035 15 16 -0.010276987 -0.000001506 -0.019378938 16 8 -0.005039297 -0.000004921 -0.010560383 17 8 -0.004605144 0.000010656 -0.005569339 18 1 0.000632043 0.000342290 0.002135913 19 1 0.000632676 -0.000342496 0.002135539 ------------------------------------------------------------------- Cartesian Forces: Max 0.019378938 RMS 0.004654771 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 = 0.000000904 at pt 33 Maximum DWI gradient std dev = 0.002839552 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 = 0.24384 NET REACTION COORDINATE UP TO THIS POINT = 4.63973 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707222 0.711372 -0.576569 2 6 0 -0.707171 -0.711431 -0.576485 3 6 0 -1.820335 -1.412468 -0.116293 4 6 0 -2.910708 -0.698718 0.403132 5 6 0 -2.910783 0.698553 0.403018 6 6 0 -1.820478 1.412348 -0.116497 7 6 0 0.672130 1.260944 -0.751317 8 6 0 0.672200 -1.260930 -0.751185 9 1 0 -1.822913 -2.500455 -0.105092 10 1 0 -3.754076 -1.242054 0.827955 11 1 0 -3.754218 1.241863 0.827743 12 1 0 -1.823181 2.500337 -0.105449 13 1 0 0.992504 1.281537 -1.809951 14 1 0 0.992594 -1.281571 -1.809818 15 16 0 1.624317 0.000063 0.176539 16 8 0 1.366134 0.000307 1.600415 17 8 0 3.017303 -0.000166 -0.202609 18 1 0 0.785913 -2.298104 -0.408785 19 1 0 0.785759 2.298143 -0.408964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422803 0.000000 3 C 2.441633 1.393687 0.000000 4 C 2.793478 2.411511 1.402909 0.000000 5 C 2.411521 2.793455 2.432113 1.397272 0.000000 6 C 1.393690 2.441614 2.824816 2.432122 1.402913 7 C 1.495051 2.413152 3.709820 4.243790 3.806053 8 C 2.413145 1.495036 2.576584 3.806016 4.243763 9 H 3.432621 2.160485 1.088048 2.165144 3.416913 10 H 3.882251 3.396711 2.158703 1.089476 2.158164 11 H 3.396718 3.882230 3.417101 2.158161 1.089476 12 H 2.160489 3.432609 3.912821 3.416917 2.165142 13 H 2.176095 2.895213 4.247141 4.904510 4.524683 14 H 2.895186 2.176091 3.285990 4.524670 4.904477 15 S 2.551315 2.551294 3.734517 4.594136 4.594160 16 O 3.089285 3.089346 3.885435 4.495943 4.495923 17 O 3.810278 3.810169 5.040317 5.999684 5.999766 18 H 3.363711 2.185167 2.768110 4.108802 4.827478 19 H 2.185160 3.363694 4.543788 4.827478 4.108822 6 7 8 9 10 6 C 0.000000 7 C 2.576628 0.000000 8 C 3.709810 2.521874 0.000000 9 H 3.912821 4.559711 2.859973 0.000000 10 H 3.417110 5.324509 4.699570 2.486673 0.000000 11 H 2.158704 4.699611 5.324487 4.313359 2.483916 12 H 1.088048 2.860038 4.559718 5.000792 4.313361 13 H 3.285996 1.106242 2.772673 5.013639 5.988078 14 H 4.247106 2.772635 1.106247 3.509822 5.430496 15 S 3.734572 1.832320 1.832293 4.267938 5.558264 16 O 3.885376 2.757080 2.757224 4.396884 5.325101 17 O 5.040509 2.718697 2.718449 5.448729 6.961029 18 H 4.543805 3.577303 1.098134 2.634226 4.822475 19 H 2.768147 1.098134 3.577290 5.470288 5.888383 11 12 13 14 15 11 H 0.000000 12 H 2.486666 0.000000 13 H 5.430504 3.509827 0.000000 14 H 5.988044 5.013610 2.563108 0.000000 15 S 5.558306 4.268035 2.446938 2.446891 0.000000 16 O 5.325081 4.396800 3.662205 3.662299 1.447094 17 O 6.961160 5.449058 2.885501 2.885232 1.443664 18 H 5.888391 5.470321 3.849646 1.743259 2.515372 19 H 4.822505 2.634306 1.743272 3.849613 2.515386 16 17 18 19 16 O 0.000000 17 O 2.444843 0.000000 18 H 3.107448 3.209694 0.000000 19 H 3.107167 3.210077 4.596247 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3367713 0.7425567 0.6797770 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1960415360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.000083 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769200801886E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=6.24D-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 6 0.003001367 0.000300910 0.007188319 2 6 0.002999460 -0.000301368 0.007188616 3 6 0.000791889 -0.000573245 -0.000734238 4 6 -0.000590133 0.000167405 -0.003631457 5 6 -0.000588072 -0.000166137 -0.003631212 6 6 0.000795419 0.000573188 -0.000733779 7 6 0.003589514 0.001650141 0.009856211 8 6 0.003586074 -0.001654146 0.009858444 9 1 -0.000042686 -0.000045398 -0.000245657 10 1 -0.000139801 0.000004949 -0.000493154 11 1 -0.000139509 -0.000004716 -0.000493108 12 1 -0.000042231 0.000045357 -0.000245551 13 1 -0.000072265 0.001348209 0.000807063 14 1 -0.000072459 -0.001348835 0.000807381 15 16 -0.005801848 -0.000001471 -0.014654378 16 8 -0.004805031 -0.000004752 -0.008391930 17 8 -0.003198558 0.000010069 -0.006156049 18 1 0.000364172 0.000197761 0.001852460 19 1 0.000364698 -0.000197920 0.001852017 ------------------------------------------------------------------- Cartesian Forces: Max 0.014654378 RMS 0.003699341 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 = 0.000000442 at pt 33 Maximum DWI gradient std dev = 0.003445475 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 = 0.24375 NET REACTION COORDINATE UP TO THIS POINT = 4.88347 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703026 0.711748 -0.566369 2 6 0 -0.702977 -0.711809 -0.566284 3 6 0 -1.819280 -1.413245 -0.117094 4 6 0 -2.911744 -0.698501 0.397687 5 6 0 -2.911816 0.698338 0.397574 6 6 0 -1.819418 1.413125 -0.117297 7 6 0 0.676314 1.264256 -0.737893 8 6 0 0.676380 -1.264247 -0.737757 9 1 0 -1.823639 -2.501227 -0.109082 10 1 0 -3.756984 -1.241918 0.818761 11 1 0 -3.757120 1.241732 0.818549 12 1 0 -1.823899 2.501108 -0.109437 13 1 0 0.991182 1.304954 -1.797732 14 1 0 0.991269 -1.305000 -1.797594 15 16 0 1.622047 0.000062 0.169372 16 8 0 1.361011 0.000302 1.592049 17 8 0 3.014399 -0.000155 -0.209784 18 1 0 0.790539 -2.296409 -0.377771 19 1 0 0.790393 2.296444 -0.377959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423557 0.000000 3 C 2.442021 1.392809 0.000000 4 C 2.792247 2.409993 1.403330 0.000000 5 C 2.410004 2.792222 2.432550 1.396839 0.000000 6 C 1.392812 2.442002 2.826370 2.432561 1.403334 7 C 1.495748 2.415931 3.712464 4.244539 3.805814 8 C 2.415925 1.495733 2.575994 3.805777 4.244510 9 H 3.433379 2.160309 1.088020 2.165781 3.417315 10 H 3.880987 3.395044 2.158674 1.089512 2.157847 11 H 3.395051 3.880963 3.417536 2.157844 1.089512 12 H 2.160312 3.433366 3.914363 3.417320 2.165780 13 H 2.176807 2.907572 4.255802 4.905765 4.518931 14 H 2.907546 2.176803 3.276428 4.518917 4.905731 15 S 2.540428 2.540411 3.731251 4.592971 4.592992 16 O 3.070044 3.070105 3.877311 4.491242 4.491222 17 O 3.801737 3.801635 5.036852 5.997990 5.998066 18 H 3.363824 2.185654 2.767506 4.106281 4.824635 19 H 2.185649 3.363808 4.543153 4.824639 4.106306 6 7 8 9 10 6 C 0.000000 7 C 2.576039 0.000000 8 C 3.712452 2.528503 0.000000 9 H 3.914363 4.563335 2.859274 0.000000 10 H 3.417547 5.325243 4.698719 2.486880 0.000000 11 H 2.158674 4.698762 5.325218 4.313767 2.483650 12 H 1.088020 2.859340 4.563340 5.002334 4.313770 13 H 3.276436 1.106371 2.797042 5.026109 5.989798 14 H 4.255768 2.797005 1.106377 3.493671 5.421733 15 S 3.731301 1.820914 1.820892 4.266935 5.558615 16 O 3.877249 2.737703 2.737846 4.392435 5.323059 17 O 5.037033 2.710032 2.709801 5.447212 6.960712 18 H 4.543167 3.580652 1.099081 2.635919 4.819087 19 H 2.767546 1.099081 3.580639 5.470202 5.884793 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 5.421743 3.493680 0.000000 14 H 5.989762 5.026081 2.609954 0.000000 15 S 5.558653 4.267026 2.443407 2.443363 0.000000 16 O 5.323037 4.392350 3.650960 3.651054 1.446426 17 O 6.960835 5.447523 2.884146 2.883889 1.443054 18 H 5.884796 5.470233 3.876385 1.743296 2.502908 19 H 4.819121 2.636003 1.743308 3.876353 2.502916 16 17 18 19 16 O 0.000000 17 O 2.445464 0.000000 18 H 3.079043 3.201024 0.000000 19 H 3.078767 3.201383 4.592853 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3488936 0.7448777 0.6800139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4472709673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000015 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786634037165E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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=6.48D-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=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.13D-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 6 0.002542842 0.000234836 0.006343134 2 6 0.002541240 -0.000235588 0.006343557 3 6 0.000612547 -0.000439426 -0.000354201 4 6 -0.000774305 0.000104037 -0.003576065 5 6 -0.000772306 -0.000102610 -0.003575756 6 6 0.000615960 0.000439450 -0.000353738 7 6 0.002103526 0.002677779 0.007933256 8 6 0.002101200 -0.002681327 0.007935958 9 1 -0.000035452 -0.000032982 -0.000197705 10 1 -0.000176514 0.000010927 -0.000526696 11 1 -0.000176224 -0.000010687 -0.000526639 12 1 -0.000034988 0.000032956 -0.000197612 13 1 -0.000111794 0.001250905 0.000712205 14 1 -0.000111940 -0.001251499 0.000712565 15 16 -0.002452774 -0.000001473 -0.010911691 16 8 -0.004194310 -0.000004635 -0.006456948 17 8 -0.002012098 0.000009445 -0.006446192 18 1 0.000167485 0.000112166 0.001571530 19 1 0.000167905 -0.000112275 0.001571038 ------------------------------------------------------------------- Cartesian Forces: Max 0.010911691 RMS 0.002993172 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 = 0.000000110 at pt 32 Maximum DWI gradient std dev = 0.004191672 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 = 0.24381 NET REACTION COORDINATE UP TO THIS POINT = 5.12728 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698921 0.712080 -0.555827 2 6 0 -0.698875 -0.712141 -0.555741 3 6 0 -1.818376 -1.413929 -0.117441 4 6 0 -2.913354 -0.698331 0.391389 5 6 0 -2.913423 0.698171 0.391276 6 6 0 -1.818507 1.413810 -0.117644 7 6 0 0.679136 1.269252 -0.724990 8 6 0 0.679199 -1.269250 -0.724850 9 1 0 -1.824340 -2.501895 -0.112642 10 1 0 -3.761159 -1.241700 0.807415 11 1 0 -3.761289 1.241519 0.807205 12 1 0 -1.824590 2.501776 -0.112995 13 1 0 0.988954 1.330075 -1.785238 14 1 0 0.989039 -1.330133 -1.785093 15 16 0 1.621219 0.000061 0.163068 16 8 0 1.356002 0.000295 1.584502 17 8 0 3.012344 -0.000142 -0.218457 18 1 0 0.792732 -2.295866 -0.346702 19 1 0 0.792594 2.295898 -0.346901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424221 0.000000 3 C 2.442391 1.392083 0.000000 4 C 2.791092 2.408561 1.403555 0.000000 5 C 2.408571 2.791066 2.432877 1.396503 0.000000 6 C 1.392086 2.442371 2.827739 2.432888 1.403559 7 C 1.496027 2.419396 3.715662 4.245430 3.805084 8 C 2.419390 1.496012 2.574443 3.805046 4.245399 9 H 3.434038 2.160146 1.087993 2.166297 3.417669 10 H 3.879818 3.393555 2.158571 1.089541 2.157529 11 H 3.393562 3.879793 3.417790 2.157525 1.089542 12 H 2.160149 3.434024 3.915712 3.417674 2.166295 13 H 2.177680 2.920801 4.265232 4.907153 4.512766 14 H 2.920776 2.177675 3.266445 4.512751 4.907118 15 S 2.531171 2.531156 3.729459 4.593717 4.593736 16 O 3.051287 3.051348 3.869537 4.487650 4.487628 17 O 3.794017 3.793922 5.034367 5.997773 5.997843 18 H 3.364000 2.185582 2.765548 4.102678 4.821250 19 H 2.185577 3.363985 4.542316 4.821259 4.102706 6 7 8 9 10 6 C 0.000000 7 C 2.574488 0.000000 8 C 3.715648 2.538502 0.000000 9 H 3.915712 4.567704 2.856907 0.000000 10 H 3.417801 5.326290 4.697379 2.487140 0.000000 11 H 2.158571 4.697421 5.326263 4.314051 2.483219 12 H 1.087993 2.856973 4.567708 5.003671 4.314054 13 H 3.266454 1.106260 2.824334 5.039464 5.991615 14 H 4.265199 2.824298 1.106265 3.476380 5.412328 15 S 3.729504 1.813013 1.812995 4.267045 5.561218 16 O 3.869474 2.720690 2.720830 4.388147 5.322758 17 O 5.034535 2.704034 2.703818 5.446418 6.962343 18 H 4.542326 3.586931 1.099921 2.635583 4.814683 19 H 2.765590 1.099921 3.586919 5.470104 5.880792 11 12 13 14 15 11 H 0.000000 12 H 2.487131 0.000000 13 H 5.412339 3.476393 0.000000 14 H 5.991579 5.039439 2.660208 0.000000 15 S 5.561252 4.267128 2.442252 2.442211 0.000000 16 O 5.322734 4.388059 3.641180 3.641273 1.445965 17 O 6.962457 5.446709 2.884161 2.883918 1.442495 18 H 5.880791 5.470133 3.905808 1.743601 2.493498 19 H 4.814720 2.635668 1.743613 3.905776 2.493503 16 17 18 19 16 O 0.000000 17 O 2.448292 0.000000 18 H 3.052733 3.195852 0.000000 19 H 3.052464 3.196184 4.591764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3590909 0.7468066 0.6798694 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6389861113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000112 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801366835859E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-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=2.78D-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 6 0.002046145 0.000176166 0.005490048 2 6 0.002044875 -0.000177160 0.005490612 3 6 0.000408765 -0.000308034 -0.000059273 4 6 -0.001011615 0.000065528 -0.003474330 5 6 -0.001009738 -0.000063977 -0.003473938 6 6 0.000411955 0.000308145 -0.000058833 7 6 0.001184781 0.002926821 0.006503429 8 6 0.001183347 -0.002929953 0.006506419 9 1 -0.000028057 -0.000021750 -0.000138487 10 1 -0.000204017 0.000013078 -0.000540217 11 1 -0.000203736 -0.000012837 -0.000540141 12 1 -0.000027602 0.000021741 -0.000138406 13 1 -0.000136773 0.001107006 0.000629021 14 1 -0.000136872 -0.001107563 0.000629410 15 16 -0.000226523 -0.000001401 -0.008129344 16 8 -0.003257234 -0.000004551 -0.004877305 17 8 -0.001136259 0.000008803 -0.006446347 18 1 0.000049118 0.000075182 0.001314100 19 1 0.000049439 -0.000075244 0.001313581 ------------------------------------------------------------------- Cartesian Forces: Max 0.008129344 RMS 0.002481033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 73 Maximum DWI gradient std dev = 0.005012547 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 5.37123 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695133 0.712357 -0.545191 2 6 0 -0.695090 -0.712421 -0.545104 3 6 0 -1.817750 -1.414477 -0.117329 4 6 0 -2.915755 -0.698193 0.384244 5 6 0 -2.915820 0.698037 0.384132 6 6 0 -1.817875 1.414358 -0.117530 7 6 0 0.680966 1.275060 -0.712446 8 6 0 0.681026 -1.275064 -0.712299 9 1 0 -1.824996 -2.502422 -0.115311 10 1 0 -3.766687 -1.241458 0.794033 11 1 0 -3.766811 1.241282 0.793825 12 1 0 -1.825235 2.502302 -0.115662 13 1 0 0.985954 1.355612 -1.772520 14 1 0 0.986037 -1.355683 -1.772366 15 16 0 1.621628 0.000060 0.157548 16 8 0 1.351793 0.000288 1.577857 17 8 0 3.011063 -0.000129 -0.228439 18 1 0 0.793201 -2.295836 -0.316200 19 1 0 0.793070 2.295866 -0.316413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424779 0.000000 3 C 2.442695 1.391489 0.000000 4 C 2.790101 2.407332 1.403657 0.000000 5 C 2.407342 2.790074 2.433092 1.396230 0.000000 6 C 1.391491 2.442674 2.828836 2.433103 1.403661 7 C 1.496081 2.423141 3.719053 4.246511 3.804248 8 C 2.423135 1.496066 2.572413 3.804211 4.246479 9 H 3.434558 2.159980 1.087970 2.166691 3.417934 10 H 3.878835 3.392327 2.158442 1.089564 2.157228 11 H 3.392334 3.878809 3.417908 2.157224 1.089564 12 H 2.159983 3.434544 3.916787 3.417940 2.166690 13 H 2.178570 2.934147 4.274787 4.908470 4.506372 14 H 2.934124 2.178565 3.256352 4.506356 4.908435 15 S 2.523607 2.523594 3.729047 4.596389 4.596405 16 O 3.033857 3.033917 3.862800 4.486041 4.486018 17 O 3.787329 3.787242 5.032908 5.999154 5.999218 18 H 3.364045 2.185087 2.762862 4.098712 4.817735 19 H 2.185083 3.364031 4.541218 4.817747 4.098741 6 7 8 9 10 6 C 0.000000 7 C 2.572457 0.000000 8 C 3.719038 2.550123 0.000000 9 H 3.916787 4.572284 2.853585 0.000000 10 H 3.417920 5.327660 4.695990 2.487388 0.000000 11 H 2.158442 4.696031 5.327631 4.314220 2.482740 12 H 1.087970 2.853649 4.572287 5.004724 4.314223 13 H 3.256363 1.106012 2.852631 5.052940 5.993293 14 H 4.274755 2.852597 1.106017 3.458721 5.402577 15 S 3.729087 1.807584 1.807569 4.268030 5.566005 16 O 3.862736 2.705650 2.705784 4.384332 5.324956 17 O 5.033063 2.699949 2.699750 5.446259 6.965935 18 H 4.541225 3.594566 1.100660 2.634006 4.810084 19 H 2.762905 1.100661 3.594553 5.469760 5.876830 11 12 13 14 15 11 H 0.000000 12 H 2.487379 0.000000 13 H 5.402589 3.458736 0.000000 14 H 5.993257 5.052917 2.711295 0.000000 15 S 5.566035 4.268105 2.442696 2.442659 0.000000 16 O 5.324930 4.384243 3.632598 3.632689 1.445714 17 O 6.966039 5.446527 2.885011 2.884782 1.442053 18 H 5.876824 5.469785 3.935872 1.743987 2.486335 19 H 4.810123 2.634091 1.743998 3.935841 2.486337 16 17 18 19 16 O 0.000000 17 O 2.452730 0.000000 18 H 3.028475 3.193256 0.000000 19 H 3.028218 3.193560 4.591701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680159 0.7482596 0.6793470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7783489439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000193 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813931741602E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-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=5.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001567642 0.000130002 0.004700382 2 6 0.001566689 -0.000131170 0.004701056 3 6 0.000196323 -0.000193123 0.000147875 4 6 -0.001255543 0.000042496 -0.003348532 5 6 -0.001253830 -0.000040880 -0.003348054 6 6 0.000199218 0.000193309 0.000148258 7 6 0.000658265 0.002692333 0.005439196 8 6 0.000657475 -0.002695122 0.005442274 9 1 -0.000022736 -0.000012962 -0.000078752 10 1 -0.000221399 0.000012852 -0.000537073 11 1 -0.000221137 -0.000012615 -0.000536977 12 1 -0.000022302 0.000012967 -0.000078686 13 1 -0.000144672 0.000938058 0.000556272 14 1 -0.000144734 -0.000938580 0.000556675 15 16 0.001118170 -0.000001234 -0.006090045 16 8 -0.002101143 -0.000004457 -0.003628529 17 8 -0.000559983 0.000008147 -0.006221799 18 1 -0.000008270 0.000066961 0.001088490 19 1 -0.000008032 -0.000066983 0.001087967 ------------------------------------------------------------------- Cartesian Forces: Max 0.006221799 RMS 0.002093953 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 = 0.005766549 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 = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.61526 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691822 0.712585 -0.534585 2 6 0 -0.691780 -0.712652 -0.534496 3 6 0 -1.817525 -1.414871 -0.116796 4 6 0 -2.919120 -0.698074 0.376227 5 6 0 -2.919181 0.697922 0.376116 6 6 0 -1.817644 1.414753 -0.116997 7 6 0 0.682121 1.280960 -0.700104 8 6 0 0.682179 -1.280970 -0.699949 9 1 0 -1.825649 -2.502797 -0.116804 10 1 0 -3.773604 -1.241240 0.778733 11 1 0 -3.773720 1.241071 0.778527 12 1 0 -1.825875 2.502677 -0.117153 13 1 0 0.982388 1.380452 -1.759604 14 1 0 0.982470 -1.380539 -1.759440 15 16 0 1.623039 0.000059 0.152724 16 8 0 1.349111 0.000280 1.572149 17 8 0 3.010397 -0.000115 -0.239533 18 1 0 0.792676 -2.295802 -0.286669 19 1 0 0.792550 2.295830 -0.286898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425237 0.000000 3 C 2.442913 1.391002 0.000000 4 C 2.789336 2.406382 1.403703 0.000000 5 C 2.406392 2.789309 2.433208 1.395996 0.000000 6 C 1.391005 2.442893 2.829624 2.433220 1.403707 7 C 1.496050 2.426833 3.722363 4.247823 3.803624 8 C 2.426826 1.496036 2.570315 3.803588 4.247791 9 H 3.434936 2.159802 1.087956 2.166975 3.418096 10 H 3.878094 3.391403 2.158325 1.089579 2.156962 11 H 3.391410 3.878069 3.417943 2.156958 1.089579 12 H 2.159805 3.434922 3.917558 3.418102 2.166974 13 H 2.179380 2.947000 4.283943 4.909563 4.499932 14 H 2.946980 2.179375 3.246449 4.499915 4.909529 15 S 2.517671 2.517660 3.729899 4.600929 4.600943 16 O 3.018462 3.018520 3.857820 4.487285 4.487262 17 O 3.781722 3.781643 5.032438 6.002123 6.002181 18 H 3.363865 2.184351 2.760080 4.095070 4.814514 19 H 2.184348 3.363853 4.539905 4.814530 4.095100 6 7 8 9 10 6 C 0.000000 7 C 2.570357 0.000000 8 C 3.722348 2.561931 0.000000 9 H 3.917558 4.576676 2.849934 0.000000 10 H 3.417954 5.329346 4.694900 2.487577 0.000000 11 H 2.158325 4.694940 5.329317 4.314295 2.482310 12 H 1.087956 2.849994 4.576678 5.005474 4.314299 13 H 3.246461 1.105713 2.880306 5.065914 5.994654 14 H 4.283913 2.880275 1.105717 3.441403 5.392770 15 S 3.729933 1.803705 1.803692 4.269705 5.572832 16 O 3.857756 2.692239 2.692365 4.381445 5.330394 17 O 5.032578 2.697063 2.696882 5.446634 6.971365 18 H 4.539909 3.602275 1.101314 2.631981 4.806048 19 H 2.760122 1.101315 3.602262 5.469069 5.873346 11 12 13 14 15 11 H 0.000000 12 H 2.487568 0.000000 13 H 5.392782 3.441421 0.000000 14 H 5.994619 5.065894 2.760991 0.000000 15 S 5.572858 4.269771 2.443956 2.443921 0.000000 16 O 5.330366 4.381355 3.624905 3.624992 1.445614 17 O 6.971459 5.446878 2.886071 2.885858 1.441745 18 H 5.873337 5.469091 3.964893 1.744357 2.480635 19 H 4.806087 2.632062 1.744368 3.964863 2.480634 16 17 18 19 16 O 0.000000 17 O 2.458060 0.000000 18 H 3.006131 3.192286 0.000000 19 H 3.005888 3.192562 4.591633 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762733 0.7491823 0.6784584 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8733397151 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000256 0.000000 0.000566 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824699750485E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-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=8.77D-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=2.43D-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 6 0.001141033 0.000096434 0.004015035 2 6 0.001140340 -0.000097702 0.004015772 3 6 -0.000008396 -0.000101646 0.000275402 4 6 -0.001466586 0.000028347 -0.003213863 5 6 -0.001465063 -0.000026735 -0.003213324 6 6 -0.000005833 0.000101881 0.000275699 7 6 0.000355805 0.002247748 0.004611857 8 6 0.000355439 -0.002250253 0.004614857 9 1 -0.000021048 -0.000006612 -0.000027965 10 1 -0.000229582 0.000011683 -0.000522968 11 1 -0.000229345 -0.000011450 -0.000522856 12 1 -0.000020646 0.000006629 -0.000027918 13 1 -0.000141053 0.000766796 0.000489879 14 1 -0.000141091 -0.000767284 0.000490282 15 16 0.001863665 -0.000001007 -0.004563657 16 8 -0.000850531 -0.000004311 -0.002627205 17 8 -0.000218298 0.000007470 -0.005857859 18 1 -0.000029491 0.000069463 0.000894671 19 1 -0.000029318 -0.000069451 0.000894161 ------------------------------------------------------------------- Cartesian Forces: Max 0.005857859 RMS 0.001792676 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 = 0.006343038 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 = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 5.85927 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689095 0.712769 -0.524076 2 6 0 -0.689055 -0.712839 -0.523985 3 6 0 -1.817807 -1.415114 -0.115925 4 6 0 -2.923537 -0.697966 0.367331 5 6 0 -2.923594 0.697818 0.367222 6 6 0 -1.817919 1.414996 -0.116125 7 6 0 0.682786 1.286471 -0.687930 8 6 0 0.682844 -1.286487 -0.687767 9 1 0 -1.826402 -2.503031 -0.117066 10 1 0 -3.781874 -1.241073 0.761662 11 1 0 -3.781982 1.240911 0.761461 12 1 0 -1.826616 2.502912 -0.117414 13 1 0 0.978423 1.403694 -1.746613 14 1 0 0.978505 -1.403796 -1.746439 15 16 0 1.625241 0.000058 0.148561 16 8 0 1.348655 0.000271 1.567461 17 8 0 3.010168 -0.000100 -0.251527 18 1 0 0.791672 -2.295483 -0.258528 19 1 0 0.791551 2.295510 -0.258774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425608 0.000000 3 C 2.443044 1.390606 0.000000 4 C 2.788818 2.405738 1.403737 0.000000 5 C 2.405747 2.788793 2.433244 1.395784 0.000000 6 C 1.390608 2.443024 2.830111 2.433255 1.403740 7 C 1.496008 2.430240 3.725415 4.249368 3.803397 8 C 2.430234 1.495996 2.568424 3.803363 4.249336 9 H 3.435184 2.159612 1.087951 2.167165 3.418157 10 H 3.877614 3.390788 2.158241 1.089589 2.156739 11 H 3.390794 3.877590 3.417932 2.156736 1.089589 12 H 2.159615 3.435171 3.918036 3.418162 2.167163 13 H 2.180045 2.958888 4.292287 4.910298 4.493584 14 H 2.958870 2.180040 3.236984 4.493568 4.910267 15 S 2.513275 2.513267 3.731923 4.607221 4.607231 16 O 3.005761 3.005816 3.855332 4.492156 4.492132 17 O 3.777170 3.777100 5.032892 6.006568 6.006619 18 H 3.363446 2.183525 2.757674 4.092253 4.811924 19 H 2.183522 3.363435 4.538489 4.811942 4.092284 6 7 8 9 10 6 C 0.000000 7 C 2.568463 0.000000 8 C 3.725399 2.572958 0.000000 9 H 3.918036 4.580636 2.846400 0.000000 10 H 3.417943 5.331320 4.694316 2.487683 0.000000 11 H 2.158241 4.694353 5.331291 4.314302 2.481984 12 H 1.087951 2.846456 4.580637 5.005942 4.314305 13 H 3.236997 1.105420 2.906131 5.077890 5.995553 14 H 4.292261 2.906102 1.105424 3.425008 5.383145 15 S 3.731951 1.800777 1.800766 4.271985 5.581504 16 O 3.855269 2.680388 2.680504 4.380084 5.339716 17 O 5.033016 2.694888 2.694724 5.447491 6.978424 18 H 4.538491 3.609243 1.101890 2.630095 4.803112 19 H 2.757713 1.101891 3.609232 5.468066 5.870683 11 12 13 14 15 11 H 0.000000 12 H 2.487674 0.000000 13 H 5.383158 3.425027 0.000000 14 H 5.995521 5.077873 2.807490 0.000000 15 S 5.581525 4.272041 2.445456 2.445424 0.000000 16 O 5.339687 4.379995 3.617976 3.618058 1.445606 17 O 6.978506 5.447708 2.886851 2.886655 1.441559 18 H 5.870670 5.468083 3.991640 1.744675 2.475898 19 H 4.803151 2.630170 1.744684 3.991611 2.475896 16 17 18 19 16 O 0.000000 17 O 2.463604 0.000000 18 H 2.985792 3.192266 0.000000 19 H 2.985568 3.192513 4.590993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3841975 0.7495366 0.6772181 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9286988189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000305 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833998462762E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-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=2.37D-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=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000781848 0.000072362 0.003448742 2 6 0.000781357 -0.000073648 0.003449498 3 6 -0.000192788 -0.000035274 0.000335718 4 6 -0.001620778 0.000018820 -0.003078083 5 6 -0.001619450 -0.000017270 -0.003077526 6 6 -0.000190551 0.000035529 0.000335910 7 6 0.000165880 0.001769773 0.003943573 8 6 0.000165775 -0.001772019 0.003946374 9 1 -0.000023261 -0.000002156 0.000008434 10 1 -0.000230237 0.000010507 -0.000503079 11 1 -0.000230027 -0.000010295 -0.000502960 12 1 -0.000022899 0.000002178 0.000008460 13 1 -0.000132173 0.000609980 0.000427256 14 1 -0.000132198 -0.000610432 0.000427646 15 16 0.002232540 -0.000000778 -0.003389581 16 8 0.000375410 -0.000004082 -0.001808236 17 8 -0.000040779 0.000006769 -0.005434242 18 1 -0.000033896 0.000071383 0.000731289 19 1 -0.000033771 -0.000071345 0.000730807 ------------------------------------------------------------------- Cartesian Forces: Max 0.005434242 RMS 0.001562905 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 = 0.006615936 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 = 0.24396 NET REACTION COORDINATE UP TO THIS POINT = 6.10323 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687022 0.712913 -0.513734 2 6 0 -0.686983 -0.712987 -0.513641 3 6 0 -1.818665 -1.415226 -0.114835 4 6 0 -2.928966 -0.697866 0.357632 5 6 0 -2.929019 0.697723 0.357524 6 6 0 -1.818770 1.415109 -0.115034 7 6 0 0.683038 1.291312 -0.676019 8 6 0 0.683096 -1.291335 -0.675848 9 1 0 -1.827389 -2.503145 -0.116277 10 1 0 -3.791337 -1.240965 0.743084 11 1 0 -3.791437 1.240811 0.742887 12 1 0 -1.827589 2.503027 -0.116625 13 1 0 0.974174 1.424641 -1.733783 14 1 0 0.974256 -1.424760 -1.733597 15 16 0 1.628042 0.000057 0.145071 16 8 0 1.350959 0.000262 1.563910 17 8 0 3.010203 -0.000084 -0.264167 18 1 0 0.790474 -2.294805 -0.232253 19 1 0 0.790357 2.294831 -0.232519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425900 0.000000 3 C 2.443095 1.390284 0.000000 4 C 2.788528 2.405376 1.403780 0.000000 5 C 2.405384 2.788504 2.433220 1.395589 0.000000 6 C 1.390286 2.443077 2.830335 2.433231 1.403783 7 C 1.495977 2.433216 3.728109 4.251098 3.803619 8 C 2.433211 1.495966 2.566884 3.803588 4.251068 9 H 3.435322 2.159418 1.087955 2.167278 3.418133 10 H 3.877370 3.390447 2.158199 1.089593 2.156562 11 H 3.390452 3.877347 3.417901 2.156559 1.089594 12 H 2.159420 3.435309 3.918264 3.418138 2.167277 13 H 2.180516 2.969452 4.299510 4.910556 4.487415 14 H 2.969437 2.180511 3.228141 4.487400 4.910527 15 S 2.510321 2.510314 3.735019 4.615041 4.615049 16 O 2.996305 2.996356 3.855945 4.501139 4.501115 17 O 3.773609 3.773547 5.034173 6.012260 6.012304 18 H 3.362826 2.182706 2.755912 4.090527 4.810165 19 H 2.182703 3.362816 4.537110 4.810184 4.090557 6 7 8 9 10 6 C 0.000000 7 C 2.566919 0.000000 8 C 3.728094 2.582646 0.000000 9 H 3.918264 4.584043 2.843262 0.000000 10 H 3.417911 5.333508 4.694300 2.487708 0.000000 11 H 2.158199 4.694334 5.333481 4.314262 2.481776 12 H 1.087955 2.843312 4.584043 5.006172 4.314265 13 H 3.228154 1.105170 2.929245 5.088475 5.995867 14 H 4.299488 2.929219 1.105174 3.409963 5.373882 15 S 3.735042 1.798488 1.798478 4.274848 5.591728 16 O 3.855883 2.670246 2.670351 4.380864 5.353281 17 O 5.034282 2.693144 2.692998 5.448806 6.986794 18 H 4.537109 3.615067 1.102388 2.628699 4.801547 19 H 2.755949 1.102389 3.615056 5.466870 5.869035 11 12 13 14 15 11 H 0.000000 12 H 2.487700 0.000000 13 H 5.373894 3.409984 0.000000 14 H 5.995838 5.088462 2.849401 0.000000 15 S 5.591745 4.274895 2.446850 2.446821 0.000000 16 O 5.353250 4.380776 3.611870 3.611944 1.445641 17 O 6.986866 5.448997 2.887045 2.886868 1.441473 18 H 5.869019 5.466884 4.015298 1.744932 2.471900 19 H 4.801584 2.628767 1.744940 4.015272 2.471897 16 17 18 19 16 O 0.000000 17 O 2.468796 0.000000 18 H 2.967773 3.192799 0.000000 19 H 2.967571 3.193017 4.589636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3918542 0.7493136 0.6756564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9469013885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000346 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842153884852E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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=2.39D-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=5.01D-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 6 0.000493692 0.000054430 0.002998094 2 6 0.000493341 -0.000055667 0.002998830 3 6 -0.000348775 0.000008096 0.000343248 4 6 -0.001711374 0.000011597 -0.002944713 5 6 -0.001710236 -0.000010171 -0.002944180 6 6 -0.000346854 -0.000007849 0.000343334 7 6 0.000032132 0.001345622 0.003402323 8 6 0.000032176 -0.001347610 0.003404855 9 1 -0.000028419 0.000000919 0.000029621 10 1 -0.000225327 0.000009687 -0.000480765 11 1 -0.000225144 -0.000009494 -0.000480646 12 1 -0.000028098 -0.000000894 0.000029628 13 1 -0.000121932 0.000477173 0.000368844 14 1 -0.000121950 -0.000477589 0.000369209 15 16 0.002376264 -0.000000583 -0.002475499 16 8 0.001476220 -0.000003771 -0.001143281 17 8 0.000028994 0.000006049 -0.005014351 18 1 -0.000032401 0.000068499 0.000597947 19 1 -0.000032310 -0.000068446 0.000597502 ------------------------------------------------------------------- Cartesian Forces: Max 0.005014351 RMS 0.001397996 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 = 0.006471341 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 = 0.24392 NET REACTION COORDINATE UP TO THIS POINT = 6.34715 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685614 0.713020 -0.503649 2 6 0 -0.685576 -0.713099 -0.503553 3 6 0 -1.820110 -1.415238 -0.113671 4 6 0 -2.935234 -0.697775 0.347306 5 6 0 -2.935283 0.697636 0.347200 6 6 0 -1.820208 1.415122 -0.113870 7 6 0 0.682913 1.295366 -0.664512 8 6 0 0.682971 -1.295395 -0.664332 9 1 0 -1.828724 -2.503169 -0.114789 10 1 0 -3.801699 -1.240909 0.723414 11 1 0 -3.801791 1.240762 0.723222 12 1 0 -1.828911 2.503052 -0.115137 13 1 0 0.969734 1.442892 -1.721373 14 1 0 0.969817 -1.443029 -1.721175 15 16 0 1.631253 0.000056 0.142267 16 8 0 1.356231 0.000252 1.561555 17 8 0 3.010344 -0.000069 -0.277169 18 1 0 0.789209 -2.293826 -0.208225 19 1 0 0.789095 2.293851 -0.208510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426119 0.000000 3 C 2.443081 1.390027 0.000000 4 C 2.788415 2.405236 1.403836 0.000000 5 C 2.405243 2.788393 2.433157 1.395411 0.000000 6 C 1.390029 2.443065 2.830360 2.433166 1.403839 7 C 1.495951 2.435692 3.730405 4.252925 3.804232 8 C 2.435688 1.495941 2.565736 3.804204 4.252897 9 H 3.435373 2.159231 1.087966 2.167336 3.418050 10 H 3.877307 3.390318 2.158193 1.089593 2.156426 11 H 3.390322 3.877286 3.417864 2.156423 1.089594 12 H 2.159233 3.435362 3.918301 3.418054 2.167335 13 H 2.180767 2.978495 4.305444 4.910261 4.481469 14 H 2.978484 2.180763 3.220020 4.481455 4.910237 15 S 2.508664 2.508659 3.739046 4.624047 4.624053 16 O 2.990357 2.990404 3.859940 4.514235 4.514211 17 O 3.770927 3.770873 5.036141 6.018859 6.018896 18 H 3.362068 2.181951 2.754886 4.089923 4.809281 19 H 2.181948 3.362060 4.535888 4.809301 4.089952 6 7 8 9 10 6 C 0.000000 7 C 2.565768 0.000000 8 C 3.730391 2.590761 0.000000 9 H 3.918301 4.586871 2.840656 0.000000 10 H 3.417873 5.335801 4.694792 2.487672 0.000000 11 H 2.158193 4.694823 5.335775 4.314195 2.481672 12 H 1.087966 2.840701 4.586869 5.006222 4.314198 13 H 3.220034 1.104982 2.949201 5.097439 5.995528 14 H 4.305426 2.949178 1.104986 3.396499 5.365094 15 S 3.739064 1.796682 1.796673 4.278278 5.603097 16 O 3.859880 2.661964 2.662058 4.384198 5.370959 17 O 5.036236 2.691676 2.691548 5.450547 6.996055 18 H 4.535886 3.619640 1.102808 2.627951 4.801356 19 H 2.754919 1.102808 3.619630 5.465635 5.868424 11 12 13 14 15 11 H 0.000000 12 H 2.487665 0.000000 13 H 5.365106 3.396521 0.000000 14 H 5.995503 5.097430 2.885920 0.000000 15 S 5.603109 4.278315 2.447965 2.447939 0.000000 16 O 5.370928 4.384112 3.606689 3.606756 1.445689 17 O 6.996116 5.450712 2.886511 2.886354 1.441464 18 H 5.868406 5.465644 4.035501 1.745135 2.468559 19 H 4.801390 2.628010 1.745142 4.035479 2.468556 16 17 18 19 16 O 0.000000 17 O 2.473257 0.000000 18 H 2.952360 3.193669 0.000000 19 H 2.952180 3.193859 4.587678 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991575 0.7485528 0.6738289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9309266922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000377 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849474582421E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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= 42 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 6 0.000272556 0.000040485 0.002648213 2 6 0.000272300 -0.000041622 0.002648893 3 6 -0.000472476 0.000033204 0.000313916 4 6 -0.001745479 0.000005848 -0.002815880 5 6 -0.001744520 -0.000004585 -0.002815411 6 6 -0.000470845 -0.000032976 0.000313901 7 6 -0.000067613 0.001005314 0.002976323 8 6 -0.000067497 -0.001007049 0.002978551 9 1 -0.000034942 0.000002913 0.000038242 10 1 -0.000216948 0.000009140 -0.000457780 11 1 -0.000216797 -0.000008971 -0.000457674 12 1 -0.000034664 -0.000002892 0.000038230 13 1 -0.000112075 0.000371776 0.000317252 14 1 -0.000112088 -0.000372143 0.000317580 15 16 0.002393184 -0.000000429 -0.001768791 16 8 0.002385174 -0.000003399 -0.000622922 17 8 0.000032282 0.000005324 -0.004639746 18 1 -0.000029809 0.000061632 0.000493751 19 1 -0.000029744 -0.000061571 0.000493353 ------------------------------------------------------------------- Cartesian Forces: Max 0.004639746 RMS 0.001287699 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 = 0.000000049 at pt 46 Maximum DWI gradient std dev = 0.005935494 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 = 0.24395 NET REACTION COORDINATE UP TO THIS POINT = 6.59110 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684818 0.713092 -0.493897 2 6 0 -0.684781 -0.713175 -0.493799 3 6 0 -1.822086 -1.415185 -0.112571 4 6 0 -2.942086 -0.697694 0.336588 5 6 0 -2.942132 0.697560 0.336484 6 6 0 -1.822179 1.415070 -0.112770 7 6 0 0.682450 1.298648 -0.653497 8 6 0 0.682508 -1.298684 -0.653308 9 1 0 -1.830464 -2.503133 -0.112994 10 1 0 -3.812591 -1.240893 0.703144 11 1 0 -3.812676 1.240752 0.702956 12 1 0 -1.830640 2.503017 -0.113343 13 1 0 0.965199 1.458428 -1.709548 14 1 0 0.965282 -1.458582 -1.709338 15 16 0 1.634704 0.000056 0.140119 16 8 0 1.364287 0.000243 1.560334 17 8 0 3.010459 -0.000054 -0.290288 18 1 0 0.787917 -2.292648 -0.186534 19 1 0 0.787806 2.292673 -0.186838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426267 0.000000 3 C 2.443021 1.389826 0.000000 4 C 2.788419 2.405246 1.403901 0.000000 5 C 2.405252 2.788400 2.433073 1.395254 0.000000 6 C 1.389827 2.443007 2.830255 2.433082 1.403903 7 C 1.495918 2.437674 3.732317 4.254751 3.805123 8 C 2.437670 1.495909 2.564949 3.805098 4.254726 9 H 3.435360 2.159063 1.087980 2.167357 3.417934 10 H 3.877361 3.390332 2.158212 1.089590 2.156325 11 H 3.390336 3.877342 3.417827 2.156322 1.089591 12 H 2.159064 3.435350 3.918212 3.417938 2.167356 13 H 2.180800 2.986024 4.310099 4.909421 4.475757 14 H 2.986016 2.180797 3.212627 4.475744 4.909401 15 S 2.508103 2.508099 3.743816 4.633839 4.633842 16 O 2.987784 2.987827 3.867172 4.530951 4.530927 17 O 3.768966 3.768920 5.038618 6.025982 6.026014 18 H 3.361234 2.181281 2.754547 4.090289 4.809174 19 H 2.181280 3.361228 4.534894 4.809195 4.090316 6 7 8 9 10 6 C 0.000000 7 C 2.564976 0.000000 8 C 3.732305 2.597332 0.000000 9 H 3.918212 4.589163 2.838603 0.000000 10 H 3.417835 5.338083 4.695659 2.487601 0.000000 11 H 2.158211 4.695687 5.338059 4.314118 2.481645 12 H 1.087980 2.838642 4.589161 5.006150 4.314121 13 H 3.212640 1.104863 2.966012 5.104771 5.994555 14 H 4.310086 2.965993 1.104866 3.384612 5.356821 15 S 3.743829 1.795260 1.795252 4.282220 5.615155 16 O 3.867115 2.655523 2.655606 4.390142 5.392148 17 O 5.038698 2.690386 2.690274 5.452648 7.005754 18 H 4.534889 3.623063 1.103156 2.627857 4.802332 19 H 2.754576 1.103156 3.623054 5.464480 5.868714 11 12 13 14 15 11 H 0.000000 12 H 2.487594 0.000000 13 H 5.356832 3.384635 0.000000 14 H 5.994535 5.104766 2.917010 0.000000 15 S 5.615164 4.282249 2.448746 2.448723 0.000000 16 O 5.392116 4.390060 3.602458 3.602517 1.445730 17 O 7.005805 5.452789 2.885231 2.885092 1.441510 18 H 5.868694 5.464485 4.052354 1.745296 2.465815 19 H 4.802364 2.627908 1.745302 4.052334 2.465812 16 17 18 19 16 O 0.000000 17 O 2.476829 0.000000 18 H 2.939575 3.194752 0.000000 19 H 2.939418 3.194916 4.585321 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060034 0.7473416 0.6718094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8857703171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000400 0.000000 0.000342 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856216628687E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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= 42 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 6 0.000109487 0.000029489 0.002378958 2 6 0.000109292 -0.000030494 0.002379572 3 6 -0.000564007 0.000045846 0.000263299 4 6 -0.001737166 0.000001479 -0.002693423 5 6 -0.001736376 -0.000000396 -0.002693041 6 6 -0.000562639 -0.000045650 0.000263194 7 6 -0.000141330 0.000749269 0.002653581 8 6 -0.000141186 -0.000750740 0.002655497 9 1 -0.000041347 0.000004039 0.000038399 10 1 -0.000206921 0.000008668 -0.000435085 11 1 -0.000206796 -0.000008524 -0.000434994 12 1 -0.000041112 -0.000004019 0.000038374 13 1 -0.000103217 0.000292523 0.000275092 14 1 -0.000103226 -0.000292844 0.000275378 15 16 0.002344539 -0.000000322 -0.001231276 16 8 0.003079403 -0.000002997 -0.000236296 17 8 -0.000001867 0.000004617 -0.004328410 18 1 -0.000027788 0.000053592 0.000415764 19 1 -0.000027742 -0.000053535 0.000415415 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328410 RMS 0.001216674 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 = 0.005226301 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 = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 6.83512 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684539 0.713133 -0.484518 2 6 0 -0.684503 -0.713220 -0.484417 3 6 0 -1.824500 -1.415095 -0.111633 4 6 0 -2.949271 -0.697624 0.325690 5 6 0 -2.949313 0.697495 0.325587 6 6 0 -1.824588 1.414980 -0.111833 7 6 0 0.681705 1.301265 -0.642965 8 6 0 0.681764 -1.301306 -0.642769 9 1 0 -1.832599 -2.503060 -0.111211 10 1 0 -3.823680 -1.240901 0.682698 11 1 0 -3.823759 1.240767 0.682513 12 1 0 -1.832763 2.502944 -0.111562 13 1 0 0.960656 1.471569 -1.698324 14 1 0 0.960739 -1.471738 -1.698103 15 16 0 1.638264 0.000056 0.138553 16 8 0 1.374676 0.000234 1.560074 17 8 0 3.010452 -0.000041 -0.303365 18 1 0 0.786601 -2.291356 -0.166954 19 1 0 0.786491 2.291381 -0.167275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426353 0.000000 3 C 2.442930 1.389672 0.000000 4 C 2.788491 2.405346 1.403967 0.000000 5 C 2.405352 2.788474 2.432982 1.395119 0.000000 6 C 1.389674 2.442917 2.830075 2.432989 1.403970 7 C 1.495870 2.439224 3.733897 4.256505 3.806169 8 C 2.439220 1.495863 2.564452 3.806147 4.256482 9 H 3.435301 2.158919 1.087995 2.167357 3.417805 10 H 3.877479 3.390433 2.158246 1.089585 2.156252 11 H 3.390436 3.877463 3.417792 2.156250 1.089585 12 H 2.158921 3.435292 3.918048 3.417809 2.167356 13 H 2.180646 2.992227 4.313642 4.908112 4.470265 14 H 2.992222 2.180643 3.205878 4.470254 4.908096 15 S 2.508408 2.508405 3.749130 4.644055 4.644057 16 O 2.988135 2.988173 3.877175 4.550520 4.550496 17 O 3.767545 3.767506 5.041419 6.033294 6.033319 18 H 3.360365 2.180698 2.754767 4.091383 4.809665 19 H 2.180697 3.360361 4.534129 4.809686 4.091408 6 7 8 9 10 6 C 0.000000 7 C 2.564475 0.000000 8 C 3.733886 2.602572 0.000000 9 H 3.918048 4.591010 2.837038 0.000000 10 H 3.417799 5.340270 4.696758 2.487517 0.000000 11 H 2.158245 4.696781 5.340248 4.314041 2.481668 12 H 1.087995 2.837071 4.591008 5.006004 4.314044 13 H 3.205891 1.104807 2.980070 5.110662 5.993048 14 H 4.313634 2.980054 1.104810 3.374105 5.349034 15 S 3.749139 1.794135 1.794129 4.286590 5.627512 16 O 3.877121 2.650711 2.650783 4.398441 5.416005 17 O 5.041486 2.689199 2.689103 5.455013 7.015512 18 H 4.534123 3.625537 1.103444 2.628333 4.804170 19 H 2.754793 1.103444 3.625529 5.463463 5.869680 11 12 13 14 15 11 H 0.000000 12 H 2.487511 0.000000 13 H 5.349045 3.374128 0.000000 14 H 5.993032 5.110662 2.943306 0.000000 15 S 5.627517 4.286611 2.449208 2.449188 0.000000 16 O 5.415973 4.398363 3.599082 3.599134 1.445753 17 O 7.015554 5.455132 2.883264 2.883142 1.441594 18 H 5.869659 5.463465 4.066324 1.745427 2.463581 19 H 4.804199 2.628375 1.745433 4.066308 2.463578 16 17 18 19 16 O 0.000000 17 O 2.479550 0.000000 18 H 2.929137 3.195973 0.000000 19 H 2.929001 3.196113 4.582736 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4123457 0.7457902 0.6696710 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8178131218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000412 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862562524102E-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=1.15D-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= 42 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 6 -0.000006862 0.000020847 0.002170102 2 6 -0.000007007 -0.000021708 0.002170649 3 6 -0.000626872 0.000051193 0.000204267 4 6 -0.001700687 -0.000001753 -0.002578809 5 6 -0.001700041 0.000002652 -0.002578519 6 6 -0.000625738 -0.000051031 0.000204092 7 6 -0.000193744 0.000565009 0.002416484 8 6 -0.000193595 -0.000566232 0.002418104 9 1 -0.000046726 0.000004548 0.000033884 10 1 -0.000196414 0.000008155 -0.000413344 11 1 -0.000196312 -0.000008036 -0.000413271 12 1 -0.000046528 -0.000004530 0.000033848 13 1 -0.000095482 0.000235321 0.000243141 14 1 -0.000095489 -0.000235595 0.000243384 15 16 0.002266066 -0.000000244 -0.000829843 16 8 0.003573632 -0.000002600 0.000036819 17 8 -0.000054881 0.000003952 -0.004079296 18 1 -0.000026676 0.000046600 0.000359305 19 1 -0.000026643 -0.000046546 0.000359004 ------------------------------------------------------------------- Cartesian Forces: Max 0.004079296 RMS 0.001169454 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 = 0.000000022 at pt 35 Maximum DWI gradient std dev = 0.004585323 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 = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 7.07924 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684666 0.713148 -0.475503 2 6 0 -0.684630 -0.713238 -0.475400 3 6 0 -1.827247 -1.414984 -0.110908 4 6 0 -2.956593 -0.697566 0.314759 5 6 0 -2.956633 0.697440 0.314657 6 6 0 -1.827330 1.414870 -0.111109 7 6 0 0.680741 1.303359 -0.632835 8 6 0 0.680801 -1.303405 -0.632632 9 1 0 -1.835075 -2.502964 -0.109639 10 1 0 -3.834726 -1.240925 0.662356 11 1 0 -3.834800 1.240796 0.662175 12 1 0 -1.835230 2.502850 -0.109992 13 1 0 0.956172 1.482806 -1.687601 14 1 0 0.956255 -1.482988 -1.687371 15 16 0 1.641848 0.000055 0.137465 16 8 0 1.386874 0.000226 1.560559 17 8 0 3.010267 -0.000029 -0.316337 18 1 0 0.785245 -2.290000 -0.149062 19 1 0 0.785137 2.290026 -0.149399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426386 0.000000 3 C 2.442819 1.389559 0.000000 4 C 2.788598 2.405496 1.404031 0.000000 5 C 2.405501 2.788584 2.432890 1.395007 0.000000 6 C 1.389560 2.442808 2.829853 2.432896 1.404033 7 C 1.495807 2.440428 3.735211 4.258150 3.807279 8 C 2.440425 1.495801 2.564167 3.807260 4.258129 9 H 3.435211 2.158802 1.088010 2.167344 3.417676 10 H 3.877628 3.390582 2.158288 1.089578 2.156201 11 H 3.390585 3.877614 3.417761 2.156199 1.089578 12 H 2.158803 3.435204 3.917842 3.417679 2.167343 13 H 2.180345 2.997378 4.316314 4.906444 4.464961 14 H 2.997376 2.180343 3.199647 4.464951 4.906432 15 S 2.509362 2.509361 3.754816 4.654436 4.654436 16 O 2.990833 2.990868 3.889369 4.572159 4.572137 17 O 3.766495 3.766462 5.044387 6.040551 6.040572 18 H 3.359479 2.180186 2.755399 4.092961 4.810560 19 H 2.180185 3.359477 4.533555 4.810581 4.092984 6 7 8 9 10 6 C 0.000000 7 C 2.564187 0.000000 8 C 3.735200 2.606764 0.000000 9 H 3.917842 4.592512 2.835859 0.000000 10 H 3.417767 5.342317 4.697966 2.487433 0.000000 11 H 2.158288 4.697987 5.342297 4.313970 2.481721 12 H 1.088010 2.835887 4.592509 5.005814 4.313972 13 H 3.199660 1.104806 2.991949 5.115407 5.991136 14 H 4.316309 2.991936 1.104808 3.364686 5.341658 15 S 3.754822 1.793234 1.793228 4.291289 5.639895 16 O 3.889318 2.647216 2.647278 4.408683 5.441722 17 O 5.044442 2.688063 2.687981 5.457540 7.025069 18 H 4.533547 3.627284 1.103684 2.629256 4.806568 19 H 2.755421 1.103685 3.627277 5.462586 5.871089 11 12 13 14 15 11 H 0.000000 12 H 2.487428 0.000000 13 H 5.341669 3.364709 0.000000 14 H 5.991124 5.115410 2.965793 0.000000 15 S 5.639897 4.291304 2.449401 2.449384 0.000000 16 O 5.441690 4.408608 3.596400 3.596444 1.445756 17 O 7.025103 5.457639 2.880707 2.880602 1.441702 18 H 5.871068 5.462585 4.078036 1.745539 2.461751 19 H 4.806594 2.629291 1.745544 4.078023 2.461749 16 17 18 19 16 O 0.000000 17 O 2.481560 0.000000 18 H 2.920599 3.197291 0.000000 19 H 2.920484 3.197409 4.580026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182008 0.7440029 0.6674716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7333336716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000418 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868626052514E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-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=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.20D-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 6 -0.000087823 0.000014173 0.002004899 2 6 -0.000087936 -0.000014889 0.002005381 3 6 -0.000666206 0.000052844 0.000145400 4 6 -0.001647140 -0.000004109 -0.002472702 5 6 -0.001646622 0.000004834 -0.002472501 6 6 -0.000665277 -0.000052715 0.000145169 7 6 -0.000229352 0.000436370 0.002245033 8 6 -0.000229210 -0.000437365 0.002246383 9 1 -0.000050733 0.000004691 0.000027389 10 1 -0.000185961 0.000007606 -0.000393017 11 1 -0.000185880 -0.000007511 -0.000392962 12 1 -0.000050569 -0.000004677 0.000027346 13 1 -0.000088743 0.000195205 0.000220253 14 1 -0.000088750 -0.000195433 0.000220456 15 16 0.002176233 -0.000000188 -0.000534238 16 8 0.003902587 -0.000002226 0.000220775 17 8 -0.000115977 0.000003343 -0.003881431 18 1 -0.000026332 0.000041465 0.000319309 19 1 -0.000026309 -0.000041417 0.000319056 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902587 RMS 0.001134610 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 = 0.004118188 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 = 0.24418 NET REACTION COORDINATE UP TO THIS POINT = 7.32342 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685098 0.713142 -0.466817 2 6 0 -0.685063 -0.713235 -0.466712 3 6 0 -1.830234 -1.414862 -0.110407 4 6 0 -2.963924 -0.697519 0.303874 5 6 0 -2.963962 0.697395 0.303774 6 6 0 -1.830313 1.414748 -0.110610 7 6 0 0.679615 1.305067 -0.622995 8 6 0 0.679675 -1.305116 -0.622787 9 1 0 -1.837825 -2.502857 -0.108370 10 1 0 -3.845588 -1.240958 0.642264 11 1 0 -3.845657 1.240833 0.642084 12 1 0 -1.837972 2.502743 -0.108725 13 1 0 0.951787 1.492643 -1.677233 14 1 0 0.951871 -1.492837 -1.676995 15 16 0 1.645410 0.000055 0.136755 16 8 0 1.400411 0.000219 1.561585 17 8 0 3.009871 -0.000019 -0.329199 18 1 0 0.783835 -2.288602 -0.132400 19 1 0 0.783727 2.288628 -0.132750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442696 1.389479 0.000000 4 C 2.788723 2.405672 1.404088 0.000000 5 C 2.405677 2.788711 2.432800 1.394914 0.000000 6 C 1.389479 2.442687 2.829610 2.432805 1.404090 7 C 1.495730 2.441374 3.736321 4.259673 3.808388 8 C 2.441372 1.495725 2.564024 3.808371 4.259655 9 H 3.435100 2.158707 1.088024 2.167323 3.417552 10 H 3.877791 3.390758 2.158334 1.089571 2.156167 11 H 3.390760 3.877779 3.417732 2.156165 1.089571 12 H 2.158708 3.435093 3.917613 3.417555 2.167323 13 H 2.179937 3.001755 4.318353 4.904528 4.459810 14 H 3.001756 2.179935 3.193804 4.459801 4.904519 15 S 2.510789 2.510788 3.760742 4.664815 4.664814 16 O 2.995333 2.995364 3.903214 4.595226 4.595204 17 O 3.765678 3.765650 5.047402 6.047604 6.047621 18 H 3.358580 2.179726 2.756313 4.094823 4.811695 19 H 2.179726 3.358579 4.533114 4.811715 4.094844 6 7 8 9 10 6 C 0.000000 7 C 2.564041 0.000000 8 C 3.736312 2.610183 0.000000 9 H 3.917613 4.593759 2.834963 0.000000 10 H 3.417737 5.344210 4.699199 2.487358 0.000000 11 H 2.158334 4.699217 5.344192 4.313906 2.481792 12 H 1.088024 2.834986 4.593757 5.005600 4.313908 13 H 3.193816 1.104844 3.002226 5.119305 5.988944 14 H 4.318351 3.002216 1.104846 3.356058 5.334605 15 S 3.760744 1.792494 1.792490 4.296229 5.652142 16 O 3.903166 2.644724 2.644776 4.420443 5.468654 17 O 5.047448 2.686942 2.686873 5.460139 7.034272 18 H 4.533105 3.628498 1.103890 2.630510 4.809284 19 H 2.756331 1.103890 3.628493 5.461818 5.872749 11 12 13 14 15 11 H 0.000000 12 H 2.487354 0.000000 13 H 5.334615 3.356081 0.000000 14 H 5.988936 5.119312 2.985480 0.000000 15 S 5.652142 4.296238 2.449384 2.449370 0.000000 16 O 5.468623 4.420372 3.594237 3.594274 1.445741 17 O 7.034300 5.460221 2.877663 2.877573 1.441827 18 H 5.872728 5.461815 4.088096 1.745638 2.460225 19 H 4.809307 2.630538 1.745642 4.088085 2.460223 16 17 18 19 16 O 0.000000 17 O 2.483028 0.000000 18 H 2.913495 3.198684 0.000000 19 H 2.913397 3.198783 4.577230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236199 0.7420636 0.6652513 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6375574238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000419 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874471749331E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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= 40 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 6 -0.000143042 0.000009098 0.001870908 2 6 -0.000143127 -0.000009678 0.001871325 3 6 -0.000687295 0.000052848 0.000091383 4 6 -0.001584060 -0.000005854 -0.002374991 5 6 -0.001583653 0.000006419 -0.002374871 6 6 -0.000686542 -0.000052746 0.000091110 7 6 -0.000252348 0.000348310 0.002121027 8 6 -0.000252219 -0.000349097 0.002122137 9 1 -0.000053385 0.000004660 0.000020513 10 1 -0.000175768 0.000007071 -0.000374315 11 1 -0.000175703 -0.000006998 -0.000374277 12 1 -0.000053251 -0.000004648 0.000020465 13 1 -0.000082809 0.000167599 0.000204395 14 1 -0.000082814 -0.000167786 0.000204564 15 16 0.002083611 -0.000000149 -0.000318619 16 8 0.004104800 -0.000001889 0.000338390 17 8 -0.000179414 0.000002796 -0.003721536 18 1 -0.000026500 0.000038079 0.000291300 19 1 -0.000026483 -0.000038036 0.000291091 ------------------------------------------------------------------- Cartesian Forces: Max 0.004104800 RMS 0.001105368 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 = 0.003815483 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 7.56765 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685754 0.713118 -0.458415 2 6 0 -0.685719 -0.713213 -0.458309 3 6 0 -1.833387 -1.414733 -0.110124 4 6 0 -2.971186 -0.697480 0.293071 5 6 0 -2.971222 0.697359 0.292971 6 6 0 -1.833463 1.414620 -0.110327 7 6 0 0.678369 1.306503 -0.613339 8 6 0 0.678430 -1.306555 -0.613126 9 1 0 -1.840782 -2.502742 -0.107429 10 1 0 -3.856191 -1.240998 0.622472 11 1 0 -3.856257 1.240876 0.622294 12 1 0 -1.840923 2.502628 -0.107787 13 1 0 0.947524 1.501512 -1.667075 14 1 0 0.947607 -1.501715 -1.666830 15 16 0 1.648924 0.000055 0.136336 16 8 0 1.414919 0.000213 1.562984 17 8 0 3.009248 -0.000010 -0.341974 18 1 0 0.782357 -2.287165 -0.116563 19 1 0 0.782249 2.287192 -0.116924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426332 0.000000 3 C 2.442564 1.389426 0.000000 4 C 2.788856 2.405863 1.404138 0.000000 5 C 2.405866 2.788845 2.432712 1.394839 0.000000 6 C 1.389427 2.442557 2.829354 2.432717 1.404139 7 C 1.495640 2.442135 3.737281 4.261077 3.809458 8 C 2.442134 1.495636 2.563970 3.809444 4.261062 9 H 3.434972 2.158633 1.088037 2.167298 3.417435 10 H 3.877957 3.390948 2.158382 1.089564 2.156146 11 H 3.390951 3.877947 3.417704 2.156145 1.089564 12 H 2.158634 3.434967 3.917370 3.417437 2.167298 13 H 2.179455 3.005597 4.319960 4.902451 4.454774 14 H 3.005599 2.179453 3.188234 4.454767 4.902446 15 S 2.512551 2.512551 3.766810 4.675098 4.675096 16 O 3.001186 3.001213 3.918272 4.619239 4.619218 17 O 3.764990 3.764967 5.050377 6.054365 6.054378 18 H 3.357664 2.179302 2.757407 4.096825 4.812946 19 H 2.179302 3.357664 4.532753 4.812966 4.096844 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.737273 2.613058 0.000000 9 H 3.917370 4.594824 2.834259 0.000000 10 H 3.417708 5.345954 4.700403 2.487293 0.000000 11 H 2.158382 4.700418 5.345938 4.313850 2.481874 12 H 1.088037 2.834278 4.594822 5.005370 4.313852 13 H 3.188245 1.104913 3.011389 5.122616 5.986573 14 H 4.319962 3.011382 1.104915 3.347970 5.327791 15 S 3.766810 1.791869 1.791865 4.301332 5.664171 16 O 3.918227 2.642968 2.643012 4.433356 5.496341 17 O 5.050415 2.685816 2.685758 5.462734 7.043043 18 H 4.532743 3.629331 1.104070 2.631998 4.812147 19 H 2.757422 1.104070 3.629327 5.461121 5.874517 11 12 13 14 15 11 H 0.000000 12 H 2.487289 0.000000 13 H 5.327800 3.347992 0.000000 14 H 5.986569 5.122625 3.003228 0.000000 15 S 5.664169 4.301337 2.449209 2.449197 0.000000 16 O 5.496311 4.433290 3.592442 3.592474 1.445712 17 O 7.043065 5.462801 2.874224 2.874147 1.441964 18 H 5.874497 5.461116 4.097004 1.745728 2.458916 19 H 4.812168 2.632020 1.745731 4.096995 2.458915 16 17 18 19 16 O 0.000000 17 O 2.484099 0.000000 18 H 2.907423 3.200145 0.000000 19 H 2.907341 3.200228 4.574356 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286634 0.7400337 0.6630356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5344389184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000416 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880134529830E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-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= 40 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 6 -0.000179937 0.000005297 0.001759389 2 6 -0.000180002 -0.000005752 0.001759751 3 6 -0.000694709 0.000052200 0.000044179 4 6 -0.001516284 -0.000007154 -0.002285044 5 6 -0.001515969 0.000007577 -0.002284992 6 6 -0.000694108 -0.000052123 0.000043877 7 6 -0.000266233 0.000288727 0.002029888 8 6 -0.000266119 -0.000289330 0.002030789 9 1 -0.000054862 0.000004557 0.000014078 10 1 -0.000165910 0.000006585 -0.000357240 11 1 -0.000165859 -0.000006532 -0.000357217 12 1 -0.000054753 -0.000004548 0.000014026 13 1 -0.000077520 0.000148828 0.000193559 14 1 -0.000077524 -0.000148977 0.000193698 15 16 0.001991809 -0.000000118 -0.000162231 16 8 0.004214019 -0.000001592 0.000408230 17 8 -0.000242176 0.000002314 -0.003587997 18 1 -0.000026937 0.000036029 0.000271714 19 1 -0.000026926 -0.000035988 0.000271543 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214019 RMS 0.001078290 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 = 0.003631098 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.81190 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686574 0.713081 -0.450253 2 6 0 -0.686539 -0.713178 -0.450145 3 6 0 -1.836650 -1.414601 -0.110037 4 6 0 -2.978334 -0.697449 0.282356 5 6 0 -2.978369 0.697330 0.282256 6 6 0 -1.836724 1.414488 -0.110242 7 6 0 0.677038 1.307754 -0.603780 8 6 0 0.677099 -1.307809 -0.603563 9 1 0 -1.843889 -2.502621 -0.106803 10 1 0 -3.866503 -1.241041 0.602980 11 1 0 -3.866566 1.240921 0.602803 12 1 0 -1.844024 2.502508 -0.107164 13 1 0 0.943389 1.509748 -1.657006 14 1 0 0.943473 -1.509959 -1.656755 15 16 0 1.652379 0.000055 0.136137 16 8 0 1.430124 0.000208 1.564625 17 8 0 3.008389 -0.000003 -0.354689 18 1 0 0.780804 -2.285684 -0.101234 19 1 0 0.780697 2.285713 -0.101604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426260 0.000000 3 C 2.442428 1.389396 0.000000 4 C 2.788992 2.406061 1.404180 0.000000 5 C 2.406063 2.788983 2.432626 1.394779 0.000000 6 C 1.389397 2.442422 2.829089 2.432629 1.404181 7 C 1.495541 2.442768 3.738132 4.262372 3.810469 8 C 2.442766 1.495538 2.563964 3.810457 4.262359 9 H 3.434833 2.158575 1.088049 2.167269 3.417323 10 H 3.878124 3.391147 2.158430 1.089558 2.156137 11 H 3.391149 3.878115 3.417674 2.156136 1.089558 12 H 2.158576 3.434828 3.917117 3.417325 2.167269 13 H 2.178924 3.009083 4.321291 4.900282 4.449826 14 H 3.009087 2.178923 3.182847 4.449819 4.900279 15 S 2.514550 2.514551 3.772953 4.685231 4.685228 16 O 3.008045 3.008070 3.934208 4.643860 4.643841 17 O 3.764356 3.764337 5.053252 6.060785 6.060796 18 H 3.356726 2.178901 2.758610 4.098872 4.814231 19 H 2.178901 3.356726 4.532428 4.814249 4.098888 6 7 8 9 10 6 C 0.000000 7 C 2.563975 0.000000 8 C 3.738125 2.615563 0.000000 9 H 3.917117 4.595761 2.833677 0.000000 10 H 3.417678 5.347559 4.701545 2.487237 0.000000 11 H 2.158430 4.701558 5.347545 4.313800 2.481962 12 H 1.088049 2.833693 4.595758 5.005129 4.313802 13 H 3.182858 1.105003 3.019815 5.125539 5.984099 14 H 4.321295 3.019810 1.105004 3.340227 5.321146 15 S 3.772951 1.791325 1.791322 4.306541 5.675942 16 O 3.934166 2.641741 2.641779 4.447133 5.524466 17 O 5.053282 2.684674 2.684625 5.465268 7.051344 18 H 4.532418 3.629892 1.104232 2.633649 4.815045 19 H 2.758623 1.104232 3.629889 5.460460 5.876300 11 12 13 14 15 11 H 0.000000 12 H 2.487234 0.000000 13 H 5.321154 3.340248 0.000000 14 H 5.984097 5.125550 3.019707 0.000000 15 S 5.675939 4.306542 2.448919 2.448909 0.000000 16 O 5.524437 4.447070 3.590896 3.590923 1.445674 17 O 7.051361 5.465322 2.870470 2.870405 1.442108 18 H 5.876280 5.460453 4.105139 1.745812 2.457761 19 H 4.815064 2.633665 1.745814 4.105133 2.457760 16 17 18 19 16 O 0.000000 17 O 2.484892 0.000000 18 H 2.902069 3.201674 0.000000 19 H 2.902000 3.201743 4.571397 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333877 0.7379566 0.6608406 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4268295957 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000412 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885633156290E-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=1.41D-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= 40 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 6 -0.000203964 0.000002476 0.001664326 2 6 -0.000204011 -0.000002821 0.001664636 3 6 -0.000692162 0.000051331 0.000004217 4 6 -0.001446779 -0.000008181 -0.002201964 5 6 -0.001446541 0.000008479 -0.002201971 6 6 -0.000691690 -0.000051275 0.000003897 7 6 -0.000273632 0.000248689 0.001960795 8 6 -0.000273529 -0.000249132 0.001961518 9 1 -0.000055387 0.000004442 0.000008419 10 1 -0.000156442 0.000006163 -0.000341690 11 1 -0.000156402 -0.000006127 -0.000341679 12 1 -0.000055300 -0.000004435 0.000008365 13 1 -0.000072749 0.000136107 0.000186144 14 1 -0.000072753 -0.000136223 0.000186259 15 16 0.001902344 -0.000000093 -0.000049236 16 8 0.004256733 -0.000001334 0.000444298 17 8 -0.000302769 0.000001894 -0.003471938 18 1 -0.000027487 0.000034929 0.000257870 19 1 -0.000027479 -0.000034890 0.000257735 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256733 RMS 0.001051843 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 = 0.003529099 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 8.05616 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687512 0.713034 -0.442291 2 6 0 -0.687478 -0.713132 -0.442181 3 6 0 -1.839981 -1.414466 -0.110124 4 6 0 -2.985343 -0.697425 0.271726 5 6 0 -2.985377 0.697307 0.271626 6 6 0 -1.840052 1.414353 -0.110331 7 6 0 0.675645 1.308884 -0.594251 8 6 0 0.675706 -1.308941 -0.594031 9 1 0 -1.847098 -2.502497 -0.106464 10 1 0 -3.876515 -1.241086 0.583766 11 1 0 -3.876576 1.240968 0.583589 12 1 0 -1.847229 2.502384 -0.106829 13 1 0 0.939383 1.517595 -1.646935 14 1 0 0.939466 -1.517812 -1.646679 15 16 0 1.655768 0.000054 0.136107 16 8 0 1.445833 0.000203 1.566413 17 8 0 3.007293 0.000004 -0.367368 18 1 0 0.779175 -2.284154 -0.086177 19 1 0 0.779069 2.284184 -0.086555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426166 0.000000 3 C 2.442288 1.389386 0.000000 4 C 2.789129 2.406262 1.404213 0.000000 5 C 2.406264 2.789122 2.432540 1.394732 0.000000 6 C 1.389386 2.442283 2.828819 2.432543 1.404214 7 C 1.495435 2.443312 3.738901 4.263569 3.811410 8 C 2.443311 1.495432 2.563978 3.811400 4.263558 9 H 3.434684 2.158530 1.088061 2.167237 3.417218 10 H 3.878288 3.391351 2.158476 1.089552 2.156137 11 H 3.391353 3.878281 3.417644 2.156136 1.089552 12 H 2.158531 3.434680 3.916858 3.417219 2.167236 13 H 2.178365 3.012350 4.322456 4.898066 4.444940 14 H 3.012355 2.178364 3.177578 4.444935 4.898065 15 S 2.516714 2.516715 3.779121 4.695188 4.695185 16 O 3.015656 3.015678 3.950777 4.668857 4.668838 17 O 3.763723 3.763707 5.055983 6.066839 6.066848 18 H 3.355759 2.178513 2.759874 4.100903 4.815494 19 H 2.178513 3.355761 4.532106 4.815512 4.100917 6 7 8 9 10 6 C 0.000000 7 C 2.563987 0.000000 8 C 3.738895 2.617824 0.000000 9 H 3.916858 4.596606 2.833168 0.000000 10 H 3.417647 5.349040 4.702609 2.487189 0.000000 11 H 2.158476 4.702620 5.349028 4.313755 2.482054 12 H 1.088061 2.833181 4.596604 5.004881 4.313756 13 H 3.177589 1.105107 3.027777 5.128222 5.981573 14 H 4.322462 3.027774 1.105108 3.332687 5.314616 15 S 3.779118 1.790838 1.790835 4.311807 5.687441 16 O 3.950738 2.640890 2.640922 4.461549 5.552818 17 O 5.056007 2.683510 2.683469 5.467695 7.059162 18 H 4.532095 3.630258 1.104383 2.635412 4.817911 19 H 2.759885 1.104383 3.630256 5.459804 5.878037 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 5.314623 3.332708 0.000000 14 H 5.981574 5.128234 3.035407 0.000000 15 S 5.687437 4.311805 2.448546 2.448537 0.000000 16 O 5.552790 4.461491 3.589509 3.589532 1.445631 17 O 7.059176 5.467739 2.866466 2.866411 1.442257 18 H 5.878017 5.459796 4.112776 1.745892 2.456712 19 H 4.817927 2.635424 1.745894 4.112771 2.456711 16 17 18 19 16 O 0.000000 17 O 2.485491 0.000000 18 H 2.897201 3.203272 0.000000 19 H 2.897144 3.203329 4.568337 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378397 0.7358618 0.6586760 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3167412517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000407 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890978056107E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-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= 40 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 6 -0.000218981 0.000000417 0.001581558 2 6 -0.000219014 -0.000000665 0.001581825 3 6 -0.000682466 0.000050404 -0.000028910 4 6 -0.001377410 -0.000008991 -0.002124824 5 6 -0.001377234 0.000009183 -0.002124873 6 6 -0.000682101 -0.000050366 -0.000029241 7 6 -0.000276490 0.000221780 0.001906060 8 6 -0.000276401 -0.000222087 0.001906630 9 1 -0.000055175 0.000004328 0.000003636 10 1 -0.000147379 0.000005805 -0.000327487 11 1 -0.000147349 -0.000005785 -0.000327485 12 1 -0.000055107 -0.000004323 0.000003581 13 1 -0.000068427 0.000127452 0.000180982 14 1 -0.000068430 -0.000127539 0.000181077 15 16 0.001815732 -0.000000071 0.000032218 16 8 0.004252596 -0.000001112 0.000456798 17 8 -0.000360311 0.000001531 -0.003367126 18 1 -0.000028030 0.000034474 0.000247843 19 1 -0.000028026 -0.000034436 0.000247737 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252596 RMS 0.001025447 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 = 0.003483609 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.30043 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688537 0.712977 -0.434496 2 6 0 -0.688503 -0.713077 -0.434385 3 6 0 -1.843347 -1.414328 -0.110364 4 6 0 -2.992203 -0.697406 0.261170 5 6 0 -2.992236 0.697289 0.261069 6 6 0 -1.843417 1.414216 -0.110573 7 6 0 0.674206 1.309936 -0.584707 8 6 0 0.674268 -1.309994 -0.584484 9 1 0 -1.850373 -2.502370 -0.106377 10 1 0 -3.886229 -1.241132 0.564797 11 1 0 -3.886288 1.241015 0.564620 12 1 0 -1.850500 2.502258 -0.106744 13 1 0 0.935500 1.525226 -1.636796 14 1 0 0.935583 -1.525448 -1.636535 15 16 0 1.659091 0.000054 0.136204 16 8 0 1.461906 0.000200 1.568276 17 8 0 3.005958 0.000009 -0.380026 18 1 0 0.777470 -2.282566 -0.071229 19 1 0 0.777364 2.282597 -0.071613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426054 0.000000 3 C 2.442146 1.389392 0.000000 4 C 2.789267 2.406465 1.404238 0.000000 5 C 2.406467 2.789261 2.432455 1.394695 0.000000 6 C 1.389392 2.442142 2.828544 2.432457 1.404238 7 C 1.495323 2.443798 3.739611 4.264678 3.812278 8 C 2.443798 1.495321 2.563994 3.812270 4.264668 9 H 3.434528 2.158495 1.088072 2.167201 3.417117 10 H 3.878449 3.391558 2.158519 1.089546 2.156143 11 H 3.391559 3.878443 3.417611 2.156142 1.089547 12 H 2.158496 3.434525 3.916594 3.417118 2.167201 13 H 2.177789 3.015489 4.323536 4.895836 4.440099 14 H 3.015495 2.177789 3.172381 4.440094 4.895837 15 S 2.518991 2.518992 3.785280 4.704955 4.704951 16 O 3.023831 3.023850 3.967798 4.694067 4.694049 17 O 3.763055 3.763042 5.058540 6.072516 6.072523 18 H 3.354760 2.178131 2.761168 4.102883 4.816704 19 H 2.178131 3.354763 4.531764 4.816720 4.102896 6 7 8 9 10 6 C 0.000000 7 C 2.564002 0.000000 8 C 3.739606 2.619929 0.000000 9 H 3.916594 4.597388 2.832695 0.000000 10 H 3.417613 5.350409 4.703586 2.487148 0.000000 11 H 2.158519 4.703595 5.350399 4.313714 2.482148 12 H 1.088072 2.832706 4.597385 5.004628 4.313714 13 H 3.172390 1.105222 3.035469 5.130770 5.979032 14 H 4.323543 3.035467 1.105223 3.325254 5.308161 15 S 3.785276 1.790391 1.790389 4.317095 5.698667 16 O 3.967762 2.640306 2.640333 4.476439 5.581256 17 O 5.058560 2.682325 2.682291 5.469985 7.066496 18 H 4.531754 3.630481 1.104526 2.637254 4.820706 19 H 2.761177 1.104526 3.630479 5.459132 5.879693 11 12 13 14 15 11 H 0.000000 12 H 2.487146 0.000000 13 H 5.308168 3.325273 0.000000 14 H 5.979034 5.130783 3.050674 0.000000 15 S 5.698663 4.317091 2.448114 2.448106 0.000000 16 O 5.581230 4.476385 3.588216 3.588235 1.445584 17 O 7.066506 5.470020 2.862264 2.862217 1.442409 18 H 5.879674 5.459123 4.120103 1.745970 2.455736 19 H 4.820719 2.637262 1.745971 4.120100 2.455735 16 17 18 19 16 O 0.000000 17 O 2.485956 0.000000 18 H 2.892654 3.204943 0.000000 19 H 2.892607 3.204990 4.565163 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420572 0.7337694 0.6565476 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2055791055 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000401 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896175462618E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 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 6 -0.000227706 -0.000001056 0.001508170 2 6 -0.000227726 0.000000891 0.001508400 3 6 -0.000667745 0.000049473 -0.000055945 4 6 -0.001309286 -0.000009634 -0.002052726 5 6 -0.001309161 0.000009734 -0.002052811 6 6 -0.000667469 -0.000049449 -0.000056281 7 6 -0.000276183 0.000203556 0.001860395 8 6 -0.000276105 -0.000203745 0.001860838 9 1 -0.000054411 0.000004223 -0.000000306 10 1 -0.000138731 0.000005509 -0.000314448 11 1 -0.000138709 -0.000005500 -0.000314454 12 1 -0.000054359 -0.000004220 -0.000000361 13 1 -0.000064497 0.000121463 0.000177267 14 1 -0.000064500 -0.000121527 0.000177345 15 16 0.001732175 -0.000000056 0.000090771 16 8 0.004215772 -0.000000923 0.000453018 17 8 -0.000414360 0.000001223 -0.003269351 18 1 -0.000028501 0.000034453 0.000240281 19 1 -0.000028499 -0.000034415 0.000240199 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215772 RMS 0.000998954 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 = 0.003478956 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 8.54471 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689625 0.712915 -0.426841 2 6 0 -0.689591 -0.713015 -0.426729 3 6 0 -1.846727 -1.414189 -0.110736 4 6 0 -2.998905 -0.697392 0.250678 5 6 0 -2.998938 0.697275 0.250576 6 6 0 -1.846796 1.414077 -0.110946 7 6 0 0.672734 1.310940 -0.575116 8 6 0 0.672797 -1.310999 -0.574891 9 1 0 -1.853684 -2.502241 -0.106506 10 1 0 -3.895653 -1.241180 0.546041 11 1 0 -3.895711 1.241063 0.545863 12 1 0 -1.853809 2.502129 -0.106877 13 1 0 0.931732 1.532759 -1.626544 14 1 0 0.931815 -1.532985 -1.626280 15 16 0 1.662345 0.000054 0.136398 16 8 0 1.478244 0.000196 1.570163 17 8 0 3.004385 0.000013 -0.392674 18 1 0 0.775693 -2.280914 -0.056277 19 1 0 0.775586 2.280947 -0.056666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425929 0.000000 3 C 2.442003 1.389411 0.000000 4 C 2.789404 2.406670 1.404255 0.000000 5 C 2.406671 2.789399 2.432369 1.394667 0.000000 6 C 1.389411 2.441999 2.828266 2.432371 1.404255 7 C 1.495206 2.444246 3.740276 4.265709 3.813073 8 C 2.444246 1.495204 2.563999 3.813066 4.265700 9 H 3.434367 2.158469 1.088083 2.167162 3.417019 10 H 3.878608 3.391766 2.158560 1.089541 2.156155 11 H 3.391767 3.878603 3.417575 2.156155 1.089542 12 H 2.158469 3.434364 3.916327 3.417020 2.167162 13 H 2.177207 3.018567 4.324583 4.893613 4.435288 14 H 3.018573 2.177207 3.167220 4.435285 4.893615 15 S 2.521343 2.521345 3.791405 4.714525 4.714522 16 O 3.032433 3.032450 3.985140 4.719379 4.719363 17 O 3.762327 3.762316 5.060904 6.077810 6.077815 18 H 3.353726 2.177750 2.762474 4.104796 4.817842 19 H 2.177751 3.353729 4.531389 4.817857 4.104808 6 7 8 9 10 6 C 0.000000 7 C 2.564005 0.000000 8 C 3.740271 2.621939 0.000000 9 H 3.916326 4.598123 2.832234 0.000000 10 H 3.417577 5.351679 4.704476 2.487113 0.000000 11 H 2.158560 4.704483 5.351670 4.313674 2.482243 12 H 1.088083 2.832243 4.598121 5.004370 4.313675 13 H 3.167229 1.105344 3.043022 5.133253 5.976496 14 H 4.324591 3.043021 1.105344 3.317857 5.301752 15 S 3.791400 1.789973 1.789972 4.322378 5.709625 16 O 3.985107 2.639908 2.639931 4.491677 5.609689 17 O 5.060919 2.681121 2.681093 5.472112 7.073349 18 H 4.531378 3.630593 1.104664 2.639154 4.823412 19 H 2.762481 1.104664 3.630592 5.458428 5.881250 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 5.301758 3.317876 0.000000 14 H 5.976500 5.133267 3.065744 0.000000 15 S 5.709619 4.322372 2.447641 2.447634 0.000000 16 O 5.609664 4.491626 3.586971 3.586987 1.445536 17 O 7.073357 5.472140 2.857908 2.857868 1.442563 18 H 5.881233 5.458419 4.127249 1.746047 2.454810 19 H 4.823424 2.639159 1.746048 4.127247 2.454809 16 17 18 19 16 O 0.000000 17 O 2.486330 0.000000 18 H 2.888313 3.206690 0.000000 19 H 2.888273 3.206728 4.561861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460698 0.7316932 0.6544590 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0943204794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000394 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901229513045E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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= 40 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 6 -0.000232031 -0.000002093 0.001442076 2 6 -0.000232042 0.000001998 0.001442273 3 6 -0.000649595 0.000048551 -0.000077729 4 6 -0.001243045 -0.000010161 -0.001984886 5 6 -0.001242961 0.000010184 -0.001984996 6 6 -0.000649391 -0.000048539 -0.000078062 7 6 -0.000273675 0.000190977 0.001820248 8 6 -0.000273608 -0.000191068 0.001820587 9 1 -0.000053245 0.000004126 -0.000003496 10 1 -0.000130493 0.000005263 -0.000302400 11 1 -0.000130477 -0.000005265 -0.000302412 12 1 -0.000053205 -0.000004124 -0.000003549 13 1 -0.000060914 0.000117182 0.000174451 14 1 -0.000060917 -0.000117225 0.000174515 15 16 0.001651722 -0.000000043 0.000132694 16 8 0.004156311 -0.000000763 0.000438107 17 8 -0.000464706 0.000000962 -0.003175876 18 1 -0.000028863 0.000034719 0.000234257 19 1 -0.000028863 -0.000034682 0.000234197 ------------------------------------------------------------------- Cartesian Forces: Max 0.004156311 RMS 0.000972390 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 = 0.003505567 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.78898 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690759 0.712846 -0.419304 2 6 0 -0.690725 -0.712947 -0.419191 3 6 0 -1.850103 -1.414049 -0.111220 4 6 0 -3.005450 -0.697382 0.240238 5 6 0 -3.005482 0.697265 0.240137 6 6 0 -1.850171 1.413936 -0.111432 7 6 0 0.671238 1.311917 -0.565458 8 6 0 0.671301 -1.311976 -0.565232 9 1 0 -1.857010 -2.502111 -0.106821 10 1 0 -3.904795 -1.241228 0.527467 11 1 0 -3.904852 1.241110 0.527288 12 1 0 -1.857132 2.501999 -0.107195 13 1 0 0.928073 1.540274 -1.616150 14 1 0 0.928156 -1.540502 -1.615883 15 16 0 1.665533 0.000054 0.136667 16 8 0 1.494777 0.000194 1.572035 17 8 0 3.002577 0.000017 -0.405316 18 1 0 0.773847 -2.279192 -0.041248 19 1 0 0.773741 2.279227 -0.041640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425793 0.000000 3 C 2.441859 1.389441 0.000000 4 C 2.789540 2.406874 1.404265 0.000000 5 C 2.406875 2.789536 2.432282 1.394647 0.000000 6 C 1.389442 2.441856 2.827985 2.432284 1.404265 7 C 1.495087 2.444670 3.740907 4.266669 3.813798 8 C 2.444670 1.495085 2.563986 3.813792 4.266662 9 H 3.434201 2.158449 1.088093 2.167121 3.416925 10 H 3.878764 3.391974 2.158598 1.089537 2.156172 11 H 3.391975 3.878760 3.417536 2.156171 1.089537 12 H 2.158449 3.434199 3.916056 3.416926 2.167120 13 H 2.176624 3.021626 4.325632 4.891409 4.430498 14 H 3.021633 2.176624 3.162076 4.430495 4.891412 15 S 2.523745 2.523747 3.797477 4.723899 4.723895 16 O 3.041361 3.041376 4.002706 4.744716 4.744702 17 O 3.761523 3.761514 5.063060 6.082720 6.082724 18 H 3.352655 2.177369 2.763781 4.106634 4.818901 19 H 2.177370 3.352658 4.530970 4.818915 4.106645 6 7 8 9 10 6 C 0.000000 7 C 2.563992 0.000000 8 C 3.740903 2.623894 0.000000 9 H 3.916056 4.598826 2.831769 0.000000 10 H 3.417538 5.352860 4.705279 2.487081 0.000000 11 H 2.158598 4.705286 5.352853 4.313636 2.482338 12 H 1.088093 2.831776 4.598824 5.004110 4.313637 13 H 3.162084 1.105470 3.050523 5.135721 5.973981 14 H 4.325642 3.050523 1.105471 3.310454 5.295368 15 S 3.797471 1.789577 1.789576 4.327635 5.720320 16 O 4.002675 2.639643 2.639661 4.507167 5.638052 17 O 5.063072 2.679901 2.679878 5.474059 7.079729 18 H 4.530960 3.630619 1.104799 2.641098 4.826024 19 H 2.763786 1.104799 3.630618 5.457682 5.882702 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 5.295374 3.310472 0.000000 14 H 5.973986 5.135735 3.080776 0.000000 15 S 5.720314 4.327628 2.447139 2.447134 0.000000 16 O 5.638029 4.507120 3.585739 3.585753 1.445490 17 O 7.079734 5.474081 2.853433 2.853400 1.442717 18 H 5.882686 5.457672 4.134298 1.746124 2.453919 19 H 4.826034 2.641101 1.746125 4.134298 2.453919 16 17 18 19 16 O 0.000000 17 O 2.486640 0.000000 18 H 2.884098 3.208516 0.000000 19 H 2.884066 3.208547 4.558420 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499007 0.7296420 0.6524121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9836430132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000388 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906143289935E-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= 40 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 6 -0.000233292 -0.000002781 0.001381755 2 6 -0.000233295 0.000002745 0.001381923 3 6 -0.000629152 0.000047638 -0.000095089 4 6 -0.001179042 -0.000010576 -0.001920616 5 6 -0.001178991 0.000010536 -0.001920744 6 6 -0.000629005 -0.000047636 -0.000095413 7 6 -0.000269645 0.000181998 0.001783294 8 6 -0.000269587 -0.000182010 0.001783545 9 1 -0.000051794 0.000004036 -0.000006039 10 1 -0.000122653 0.000005060 -0.000291190 11 1 -0.000122642 -0.000005071 -0.000291207 12 1 -0.000051765 -0.000004035 -0.000006091 13 1 -0.000057638 0.000113958 0.000172170 14 1 -0.000057641 -0.000113984 0.000172222 15 16 0.001574351 -0.000000030 0.000162507 16 8 0.004081281 -0.000000629 0.000415700 17 8 -0.000511280 0.000000742 -0.003084988 18 1 -0.000029105 0.000035171 0.000229153 19 1 -0.000029105 -0.000035134 0.000229110 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081281 RMS 0.000945838 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 = 0.003554958 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.03326 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691928 0.712774 -0.411868 2 6 0 -0.691894 -0.712875 -0.411754 3 6 0 -1.853463 -1.413907 -0.111802 4 6 0 -3.011836 -0.697375 0.229843 5 6 0 -3.011868 0.697258 0.229740 6 6 0 -1.853530 1.413795 -0.112016 7 6 0 0.669724 1.312880 -0.555721 8 6 0 0.669788 -1.312939 -0.555494 9 1 0 -1.860332 -2.501980 -0.107292 10 1 0 -3.913667 -1.241275 0.509047 11 1 0 -3.913724 1.241157 0.508867 12 1 0 -1.860452 2.501867 -0.107669 13 1 0 0.924513 1.547822 -1.605595 14 1 0 0.924596 -1.548051 -1.605325 15 16 0 1.668653 0.000054 0.136994 16 8 0 1.511454 0.000191 1.573865 17 8 0 3.000535 0.000019 -0.417954 18 1 0 0.771940 -2.277396 -0.026094 19 1 0 0.771833 2.277433 -0.026488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425649 0.000000 3 C 2.441716 1.389482 0.000000 4 C 2.789675 2.407077 1.404268 0.000000 5 C 2.407078 2.789672 2.432195 1.394634 0.000000 6 C 1.389482 2.441713 2.827702 2.432197 1.404268 7 C 1.494964 2.445079 3.741511 4.267567 3.814455 8 C 2.445079 1.494963 2.563952 3.814450 4.267561 9 H 3.434032 2.158435 1.088104 2.167076 3.416833 10 H 3.878917 3.392183 2.158633 1.089532 2.156192 11 H 3.392184 3.878914 3.417495 2.156192 1.089532 12 H 2.158435 3.434030 3.915783 3.416834 2.167076 13 H 2.176044 3.024694 4.326708 4.889232 4.425721 14 H 3.024701 2.176045 3.156931 4.425719 4.889236 15 S 2.526176 2.526178 3.803483 4.733076 4.733073 16 O 3.050541 3.050555 4.020424 4.770026 4.770012 17 O 3.760630 3.760623 5.064999 6.087250 6.087253 18 H 3.351544 2.176986 2.765085 4.108397 4.819878 19 H 2.176987 3.351547 4.530502 4.819891 4.108406 6 7 8 9 10 6 C 0.000000 7 C 2.563956 0.000000 8 C 3.741508 2.625819 0.000000 9 H 3.915783 4.599503 2.831291 0.000000 10 H 3.417496 5.353963 4.706000 2.487054 0.000000 11 H 2.158633 4.706005 5.353956 4.313600 2.482432 12 H 1.088104 2.831296 4.599501 5.003847 4.313600 13 H 3.156939 1.105599 3.058030 5.138206 5.971495 14 H 4.326717 3.058031 1.105600 3.303015 5.288995 15 S 3.803478 1.789197 1.789196 4.332849 5.730761 16 O 4.020396 2.639469 2.639485 4.522840 5.666305 17 O 5.065008 2.678668 2.678649 5.475814 7.085643 18 H 4.530492 3.630570 1.104933 2.643082 4.828544 19 H 2.765089 1.104933 3.630569 5.456886 5.884048 11 12 13 14 15 11 H 0.000000 12 H 2.487052 0.000000 13 H 5.289000 3.303031 0.000000 14 H 5.971501 5.138220 3.095873 0.000000 15 S 5.730756 4.332842 2.446620 2.446615 0.000000 16 O 5.666283 4.522797 3.584498 3.584509 1.445444 17 O 7.085647 5.475831 2.848869 2.848841 1.442871 18 H 5.884033 5.456877 4.141303 1.746201 2.453054 19 H 4.828552 2.643083 1.746202 4.141303 2.453053 16 17 18 19 16 O 0.000000 17 O 2.486907 0.000000 18 H 2.879957 3.210422 0.000000 19 H 2.879930 3.210447 4.554829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535681 0.7276220 0.6504081 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8740149666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000381 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910919335845E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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= 40 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 6 -0.000232409 -0.000003204 0.001326074 2 6 -0.000232410 0.000003216 0.001326217 3 6 -0.000607258 0.000046736 -0.000108766 4 6 -0.001117430 -0.000010909 -0.001859350 5 6 -0.001117403 0.000010817 -0.001859490 6 6 -0.000607161 -0.000046740 -0.000109081 7 6 -0.000264561 0.000175259 0.001748033 8 6 -0.000264510 -0.000175205 0.001748216 9 1 -0.000050149 0.000003951 -0.000008043 10 1 -0.000115191 0.000004892 -0.000280684 11 1 -0.000115184 -0.000004909 -0.000280705 12 1 -0.000050129 -0.000003951 -0.000008092 13 1 -0.000054633 0.000111364 0.000170186 14 1 -0.000054635 -0.000111376 0.000170228 15 16 0.001499999 -0.000000020 0.000183469 16 8 0.003995636 -0.000000516 0.000388342 17 8 -0.000554123 0.000000560 -0.002995656 18 1 -0.000029223 0.000035739 0.000224564 19 1 -0.000029224 -0.000035703 0.000224536 ------------------------------------------------------------------- Cartesian Forces: Max 0.003995636 RMS 0.000919384 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 = 0.003626695 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.27754 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693122 0.712698 -0.404518 2 6 0 -0.693088 -0.712799 -0.404404 3 6 0 -1.856796 -1.413765 -0.112469 4 6 0 -3.018066 -0.697372 0.219483 5 6 0 -3.018098 0.697254 0.219380 6 6 0 -1.856863 1.413652 -0.112684 7 6 0 0.668197 1.313837 -0.545898 8 6 0 0.668261 -1.313895 -0.545670 9 1 0 -1.863638 -2.501848 -0.107896 10 1 0 -3.922278 -1.241323 0.490759 11 1 0 -3.922334 1.241203 0.490578 12 1 0 -1.863757 2.501735 -0.108277 13 1 0 0.921045 1.555435 -1.594869 14 1 0 0.921128 -1.555665 -1.594596 15 16 0 1.671708 0.000054 0.137367 16 8 0 1.528238 0.000189 1.575630 17 8 0 2.998263 0.000021 -0.430587 18 1 0 0.769975 -2.275521 -0.010787 19 1 0 0.769868 2.275561 -0.011183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425497 0.000000 3 C 2.441572 1.389530 0.000000 4 C 2.789810 2.407280 1.404265 0.000000 5 C 2.407281 2.789808 2.432108 1.394625 0.000000 6 C 1.389531 2.441570 2.827417 2.432109 1.404265 7 C 1.494840 2.445480 3.742093 4.268408 3.815049 8 C 2.445479 1.494839 2.563893 3.815045 4.268403 9 H 3.433860 2.158425 1.088114 2.167029 3.416744 10 H 3.879068 3.392391 2.158665 1.089528 2.156216 11 H 3.392392 3.879065 3.417451 2.156215 1.089528 12 H 2.158425 3.433859 3.915509 3.416744 2.167029 13 H 2.175471 3.027790 4.327823 4.887085 4.420952 14 H 3.027798 2.175471 3.151777 4.420950 4.887090 15 S 2.528621 2.528624 3.809415 4.742060 4.742056 16 O 3.059918 3.059930 4.038242 4.795269 4.795257 17 O 3.759643 3.759637 5.066714 6.091401 6.091403 18 H 3.350393 2.176600 2.766385 4.110090 4.820774 19 H 2.176601 3.350396 4.529983 4.820786 4.110098 6 7 8 9 10 6 C 0.000000 7 C 2.563896 0.000000 8 C 3.742090 2.627733 0.000000 9 H 3.915509 4.600161 2.830792 0.000000 10 H 3.417452 5.354994 4.706644 2.487028 0.000000 11 H 2.158665 4.706648 5.354988 4.313564 2.482526 12 H 1.088114 2.830796 4.600159 5.003583 4.313564 13 H 3.151784 1.105731 3.065579 5.140728 5.969042 14 H 4.327833 3.065580 1.105731 3.295521 5.282622 15 S 3.809409 1.788830 1.788829 4.338011 5.740957 16 O 4.038216 2.639360 2.639374 4.538642 5.694420 17 O 5.066721 2.677427 2.677412 5.477368 7.091100 18 H 4.529973 3.630454 1.105065 2.645103 4.830978 19 H 2.766388 1.105065 3.630454 5.456037 5.885291 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282627 3.295537 0.000000 14 H 5.969049 5.140742 3.111099 0.000000 15 S 5.740951 4.338003 2.446088 2.446084 0.000000 16 O 5.694400 4.538602 3.583230 3.583239 1.445401 17 O 7.091103 5.477381 2.844240 2.844216 1.443024 18 H 5.885277 5.456027 4.148296 1.746280 2.452206 19 H 4.830986 2.645102 1.746280 4.148296 2.452206 16 17 18 19 16 O 0.000000 17 O 2.487143 0.000000 18 H 2.875855 3.212412 0.000000 19 H 2.875833 3.212432 4.551082 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570864 0.7256368 0.6484472 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7657591838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000374 0.000000 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915559909523E-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=1.14D-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= 40 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 6 -0.000230023 -0.000003429 0.001274167 2 6 -0.000230017 0.000003479 0.001274291 3 6 -0.000584527 0.000045840 -0.000119411 4 6 -0.001058246 -0.000011177 -0.001800616 5 6 -0.001058239 0.000011043 -0.001800761 6 6 -0.000584466 -0.000045851 -0.000119711 7 6 -0.000258752 0.000169869 0.001713548 8 6 -0.000258709 -0.000169761 0.001713673 9 1 -0.000048377 0.000003871 -0.000009600 10 1 -0.000108086 0.000004751 -0.000270771 11 1 -0.000108082 -0.000004775 -0.000270794 12 1 -0.000048363 -0.000003871 -0.000009647 13 1 -0.000051865 0.000109119 0.000168346 14 1 -0.000051867 -0.000109121 0.000168380 15 16 0.001428568 -0.000000011 0.000197921 16 8 0.003902837 -0.000000421 0.000357835 17 8 -0.000593330 0.000000409 -0.002907300 18 1 -0.000029226 0.000036375 0.000220233 19 1 -0.000029228 -0.000036340 0.000220216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902837 RMS 0.000893107 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 = 0.003715738 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.52182 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694336 0.712620 -0.397244 2 6 0 -0.694302 -0.712720 -0.397128 3 6 0 -1.860096 -1.413622 -0.113208 4 6 0 -3.024142 -0.697371 0.209153 5 6 0 -3.024174 0.697252 0.209049 6 6 0 -1.860162 1.413510 -0.113426 7 6 0 0.666660 1.314793 -0.535986 8 6 0 0.666724 -1.314851 -0.535757 9 1 0 -1.866917 -2.501715 -0.108612 10 1 0 -3.930636 -1.241370 0.472584 11 1 0 -3.930693 1.241248 0.472401 12 1 0 -1.867036 2.501603 -0.108996 13 1 0 0.917661 1.563132 -1.583964 14 1 0 0.917744 -1.563362 -1.583690 15 16 0 1.674699 0.000054 0.137776 16 8 0 1.545102 0.000188 1.577316 17 8 0 2.995763 0.000023 -0.443212 18 1 0 0.767958 -2.273564 0.004689 19 1 0 0.767852 2.273606 0.004292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425340 0.000000 3 C 2.441430 1.389586 0.000000 4 C 2.789944 2.407482 1.404257 0.000000 5 C 2.407482 2.789942 2.432019 1.394622 0.000000 6 C 1.389586 2.441428 2.827132 2.432020 1.404257 7 C 1.494714 2.445875 3.742657 4.269198 3.815584 8 C 2.445875 1.494714 2.563809 3.815581 4.269194 9 H 3.433687 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392600 2.158695 1.089524 2.156242 11 H 3.392600 3.879214 3.417404 2.156241 1.089524 12 H 2.158419 3.433686 3.915234 3.416657 2.166980 13 H 2.174905 3.030925 4.328986 4.884972 4.416187 14 H 3.030932 2.174905 3.146607 4.416185 4.884978 15 S 2.531071 2.531074 3.815265 4.750853 4.750849 16 O 3.069451 3.069462 4.056119 4.820420 4.820408 17 O 3.758555 3.758551 5.068201 6.095178 6.095179 18 H 3.349201 2.176211 2.767683 4.111717 4.821595 19 H 2.176212 3.349205 4.529411 4.821606 4.111724 6 7 8 9 10 6 C 0.000000 7 C 2.563812 0.000000 8 C 3.742655 2.629644 0.000000 9 H 3.915234 4.600804 2.830271 0.000000 10 H 3.417405 5.355960 4.707214 2.487006 0.000000 11 H 2.158695 4.707218 5.355955 4.313528 2.482618 12 H 1.088124 2.830274 4.600802 5.003318 4.313528 13 H 3.146613 1.105863 3.073190 5.143299 5.966625 14 H 4.328996 3.073191 1.105863 3.287963 5.276243 15 S 3.815259 1.788473 1.788473 4.343110 5.750914 16 O 4.056096 2.639297 2.639308 4.554530 5.722378 17 O 5.068206 2.676182 2.676169 5.478714 7.096108 18 H 4.529402 3.630275 1.105197 2.647161 4.833337 19 H 2.767685 1.105197 3.630275 5.455130 5.886437 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 5.276247 3.287977 0.000000 14 H 5.966631 5.143313 3.126495 0.000000 15 S 5.750909 4.343101 2.445549 2.445546 0.000000 16 O 5.722360 4.554494 3.581922 3.581930 1.445361 17 O 7.096110 5.478724 2.839566 2.839547 1.443176 18 H 5.886424 5.455121 4.155294 1.746359 2.451373 19 H 4.833343 2.647159 1.746360 4.155295 2.451372 16 17 18 19 16 O 0.000000 17 O 2.487357 0.000000 18 H 2.871768 3.214487 0.000000 19 H 2.871751 3.214503 4.547170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604673 0.7236891 0.6465297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6590974280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920067116930E-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=1.15D-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= 40 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 6 -0.000226568 -0.000003513 0.001225377 2 6 -0.000226561 0.000003595 0.001225483 3 6 -0.000561404 0.000044952 -0.000127569 4 6 -0.001001449 -0.000011405 -0.001744028 5 6 -0.001001455 0.000011239 -0.001744180 6 6 -0.000561371 -0.000044970 -0.000127855 7 6 -0.000252452 0.000165253 0.001679283 8 6 -0.000252414 -0.000165104 0.001679364 9 1 -0.000046527 0.000003794 -0.000010794 10 1 -0.000101319 0.000004634 -0.000261358 11 1 -0.000101317 -0.000004662 -0.000261381 12 1 -0.000046519 -0.000003794 -0.000010839 13 1 -0.000049303 0.000107049 0.000166554 14 1 -0.000049305 -0.000107041 0.000166582 15 16 0.001359952 -0.000000004 0.000207547 16 8 0.003805304 -0.000000342 0.000325454 17 8 -0.000629041 0.000000286 -0.002819628 18 1 -0.000029124 0.000037045 0.000215999 19 1 -0.000029127 -0.000037010 0.000215991 ------------------------------------------------------------------- Cartesian Forces: Max 0.003805304 RMS 0.000867066 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 = 0.003820258 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.76610 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695564 0.712539 -0.390035 2 6 0 -0.695530 -0.712639 -0.389919 3 6 0 -1.863357 -1.413480 -0.114012 4 6 0 -3.030065 -0.697372 0.198846 5 6 0 -3.030097 0.697252 0.198741 6 6 0 -1.863423 1.413367 -0.114231 7 6 0 0.665115 1.315751 -0.525982 8 6 0 0.665179 -1.315807 -0.525753 9 1 0 -1.870163 -2.501583 -0.109425 10 1 0 -3.938751 -1.241416 0.454505 11 1 0 -3.938807 1.241293 0.454320 12 1 0 -1.870281 2.501470 -0.109812 13 1 0 0.914356 1.570926 -1.572878 14 1 0 0.914439 -1.571155 -1.572602 15 16 0 1.677626 0.000054 0.138215 16 8 0 1.562027 0.000186 1.578908 17 8 0 2.993038 0.000024 -0.455825 18 1 0 0.765895 -2.271522 0.020343 19 1 0 0.765788 2.271565 0.019945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425178 0.000000 3 C 2.441288 1.389649 0.000000 4 C 2.790077 2.407682 1.404243 0.000000 5 C 2.407683 2.790075 2.431930 1.394624 0.000000 6 C 1.389649 2.441287 2.826847 2.431931 1.404244 7 C 1.494588 2.446269 3.743206 4.269941 3.816066 8 C 2.446269 1.494587 2.563701 3.816063 4.269937 9 H 3.433512 2.158416 1.088134 2.166929 3.416571 10 H 3.879362 3.392807 2.158721 1.089521 2.156270 11 H 3.392808 3.879361 3.417355 2.156270 1.089521 12 H 2.158416 3.433511 3.914958 3.416571 2.166929 13 H 2.174348 3.034105 4.330203 4.882893 4.411423 14 H 3.034112 2.174348 3.141417 4.411422 4.882898 15 S 2.533518 2.533520 3.821028 4.759457 4.759454 16 O 3.079107 3.079117 4.074025 4.845458 4.845448 17 O 3.757365 3.757361 5.069457 6.098584 6.098585 18 H 3.347968 2.175820 2.768980 4.113286 4.822343 19 H 2.175821 3.347971 4.528786 4.822354 4.113292 6 7 8 9 10 6 C 0.000000 7 C 2.563703 0.000000 8 C 3.743203 2.631558 0.000000 9 H 3.914958 4.601433 2.829726 0.000000 10 H 3.417355 5.356868 4.707718 2.486985 0.000000 11 H 2.158721 4.707721 5.356864 4.313492 2.482709 12 H 1.088134 2.829728 4.601432 5.003053 4.313492 13 H 3.141423 1.105996 3.080875 5.145927 5.964243 14 H 4.330212 3.080877 1.105996 3.280334 5.269853 15 S 3.821022 1.788125 1.788125 4.348139 5.760640 16 O 4.074004 2.639266 2.639275 4.570475 5.750167 17 O 5.069461 2.674936 2.674926 5.479849 7.100674 18 H 4.528778 3.630034 1.105329 2.649258 4.835629 19 H 2.768982 1.105329 3.630035 5.454165 5.887492 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 5.269856 3.280348 0.000000 14 H 5.964250 5.145940 3.142081 0.000000 15 S 5.760635 4.348131 2.445006 2.445004 0.000000 16 O 5.750150 4.570441 3.580567 3.580573 1.445324 17 O 7.100675 5.479857 2.834865 2.834848 1.443327 18 H 5.887480 5.454156 4.162306 1.746440 2.450551 19 H 4.835634 2.649255 1.746440 4.162308 2.450551 16 17 18 19 16 O 0.000000 17 O 2.487555 0.000000 18 H 2.867684 3.216647 0.000000 19 H 2.867669 3.216660 4.543087 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637202 0.7217802 0.6446552 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5541817692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000361 0.000000 0.000188 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924442979481E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-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=7.08D-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= 40 RMS=7.16D-08 Max=9.89D-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 6 -0.000222406 -0.000003411 0.001179192 2 6 -0.000222395 0.000003516 0.001179282 3 6 -0.000538102 0.000044072 -0.000133719 4 6 -0.000947018 -0.000011521 -0.001689278 5 6 -0.000947035 0.000011330 -0.001689429 6 6 -0.000538089 -0.000044092 -0.000133989 7 6 -0.000245814 0.000161051 0.001644930 8 6 -0.000245780 -0.000160870 0.001644976 9 1 -0.000044636 0.000003718 -0.000011693 10 1 -0.000094865 0.000004535 -0.000252364 11 1 -0.000094865 -0.000004566 -0.000252388 12 1 -0.000044631 -0.000003720 -0.000011735 13 1 -0.000046923 0.000105041 0.000164754 14 1 -0.000046924 -0.000105027 0.000164776 15 16 0.001294020 0.000000001 0.000213591 16 8 0.003704739 -0.000000276 0.000292093 17 8 -0.000661412 0.000000186 -0.002732534 18 1 -0.000028931 0.000037725 0.000211768 19 1 -0.000028934 -0.000037692 0.000211767 ------------------------------------------------------------------- Cartesian Forces: Max 0.003704739 RMS 0.000841308 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 = 0.003938506 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.01037 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696803 0.712457 -0.382885 2 6 0 -0.696768 -0.712556 -0.382769 3 6 0 -1.866575 -1.413337 -0.114871 4 6 0 -3.035839 -0.697375 0.188560 5 6 0 -3.035871 0.697254 0.188454 6 6 0 -1.866642 1.413224 -0.115092 7 6 0 0.663565 1.316712 -0.515887 8 6 0 0.663629 -1.316767 -0.515658 9 1 0 -1.873368 -2.501450 -0.110319 10 1 0 -3.946628 -1.241462 0.436509 11 1 0 -3.946684 1.241337 0.436323 12 1 0 -1.873487 2.501338 -0.110709 13 1 0 0.911124 1.578820 -1.561610 14 1 0 0.911207 -1.579048 -1.561333 15 16 0 1.680490 0.000054 0.138677 16 8 0 1.578996 0.000185 1.580399 17 8 0 2.990090 0.000025 -0.468422 18 1 0 0.763788 -2.269391 0.036176 19 1 0 0.763681 2.269437 0.035779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425013 0.000000 3 C 2.441147 1.389716 0.000000 4 C 2.790209 2.407882 1.404225 0.000000 5 C 2.407882 2.790207 2.431841 1.394628 0.000000 6 C 1.389716 2.441146 2.826561 2.431841 1.404226 7 C 1.494461 2.446662 3.743740 4.270641 3.816497 8 C 2.446662 1.494460 2.563569 3.816494 4.270638 9 H 3.433336 2.158416 1.088144 2.166876 3.416487 10 H 3.879507 3.393014 2.158745 1.089517 2.156300 11 H 3.393014 3.879505 3.417303 2.156300 1.089517 12 H 2.158416 3.433336 3.914683 3.416487 2.166876 13 H 2.173800 3.037332 4.331474 4.880847 4.406660 14 H 3.037339 2.173800 3.136206 4.406659 4.880853 15 S 2.535955 2.535957 3.826700 4.767877 4.767874 16 O 3.088864 3.088873 4.091937 4.870370 4.870361 17 O 3.756069 3.756066 5.070482 6.101623 6.101624 18 H 3.346693 2.175425 2.770281 4.114805 4.823025 19 H 2.175426 3.346696 4.528109 4.823035 4.114810 6 7 8 9 10 6 C 0.000000 7 C 2.563571 0.000000 8 C 3.743738 2.633479 0.000000 9 H 3.914683 4.602051 2.829157 0.000000 10 H 3.417304 5.357722 4.708159 2.486965 0.000000 11 H 2.158745 4.708161 5.357719 4.313457 2.482798 12 H 1.088144 2.829158 4.602050 5.002788 4.313457 13 H 3.136211 1.106129 3.088639 5.148616 5.961898 14 H 4.331484 3.088641 1.106129 3.272633 5.263449 15 S 3.826695 1.787786 1.787786 4.353094 5.770141 16 O 4.091918 2.639256 2.639264 4.586450 5.777776 17 O 5.070485 2.673693 2.673685 5.480770 7.104804 18 H 4.528101 3.629731 1.105461 2.651397 4.837864 19 H 2.770282 1.105461 3.629732 5.453140 5.888464 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263453 3.272646 0.000000 14 H 5.961905 5.148629 3.157868 0.000000 15 S 5.770136 4.353086 2.444463 2.444461 0.000000 16 O 5.777761 4.586420 3.579156 3.579162 1.445291 17 O 7.104805 5.480775 2.830150 2.830137 1.443475 18 H 5.888453 5.453131 4.169335 1.746522 2.449740 19 H 4.837868 2.651394 1.746522 4.169336 2.449740 16 17 18 19 16 O 0.000000 17 O 2.487741 0.000000 18 H 2.863593 3.218895 0.000000 19 H 2.863581 3.218904 4.538828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668526 0.7199110 0.6428234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4511162661 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928689471988E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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= 40 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 6 -0.000217681 -0.000003271 0.001135200 2 6 -0.000217668 0.000003393 0.001135276 3 6 -0.000514971 0.000043199 -0.000138207 4 6 -0.000894792 -0.000011654 -0.001636124 5 6 -0.000894814 0.000011444 -0.001636271 6 6 -0.000514972 -0.000043223 -0.000138460 7 6 -0.000238955 0.000157038 0.001610328 8 6 -0.000238928 -0.000156835 0.001610349 9 1 -0.000042731 0.000003645 -0.000012355 10 1 -0.000088709 0.000004451 -0.000243732 11 1 -0.000088710 -0.000004483 -0.000243755 12 1 -0.000042729 -0.000003647 -0.000012394 13 1 -0.000044699 0.000103033 0.000162912 14 1 -0.000044699 -0.000103013 0.000162930 15 16 0.001230654 0.000000006 0.000216938 16 8 0.003602335 -0.000000222 0.000258400 17 8 -0.000690611 0.000000107 -0.002646010 18 1 -0.000028659 0.000038402 0.000207486 19 1 -0.000028662 -0.000038370 0.000207490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003602335 RMS 0.000815868 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 = 0.004070207 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.25465 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698050 0.712374 -0.375788 2 6 0 -0.698015 -0.712472 -0.375671 3 6 0 -1.869748 -1.413195 -0.115781 4 6 0 -3.041464 -0.697379 0.178289 5 6 0 -3.041496 0.697257 0.178182 6 6 0 -1.869814 1.413082 -0.116003 7 6 0 0.662010 1.317676 -0.505703 8 6 0 0.662075 -1.317730 -0.505473 9 1 0 -1.876529 -2.501318 -0.111283 10 1 0 -3.954274 -1.241507 0.418587 11 1 0 -3.954331 1.241379 0.418398 12 1 0 -1.876648 2.501205 -0.111676 13 1 0 0.907960 1.586817 -1.550159 14 1 0 0.908043 -1.587044 -1.549880 15 16 0 1.683292 0.000054 0.139158 16 8 0 1.595999 0.000184 1.581780 17 8 0 2.986921 0.000025 -0.481000 18 1 0 0.761643 -2.267169 0.052190 19 1 0 0.761536 2.267218 0.051793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424845 0.000000 3 C 2.441008 1.389789 0.000000 4 C 2.790340 2.408080 1.404203 0.000000 5 C 2.408080 2.790339 2.431751 1.394637 0.000000 6 C 1.389789 2.441007 2.826276 2.431752 1.404203 7 C 1.494333 2.447055 3.744261 4.271301 3.816881 8 C 2.447055 1.494333 2.563415 3.816879 4.271299 9 H 3.433160 2.158418 1.088153 2.166822 3.416404 10 H 3.879649 3.393220 2.158767 1.089514 2.156331 11 H 3.393220 3.879648 3.417250 2.156331 1.089514 12 H 2.158418 3.433160 3.914408 3.416404 2.166822 13 H 2.173262 3.040610 4.332802 4.878836 4.401895 14 H 3.040616 2.173262 3.130972 4.401895 4.878841 15 S 2.538377 2.538379 3.832279 4.776114 4.776111 16 O 3.098701 3.098709 4.109836 4.895145 4.895136 17 O 3.754666 3.754664 5.071272 6.104298 6.104298 18 H 3.345376 2.175029 2.771589 4.116280 4.823646 19 H 2.175030 3.345379 4.527380 4.823654 4.116285 6 7 8 9 10 6 C 0.000000 7 C 2.563417 0.000000 8 C 3.744260 2.635406 0.000000 9 H 3.914408 4.602658 2.828564 0.000000 10 H 3.417250 5.358527 4.708542 2.486947 0.000000 11 H 2.158767 4.708544 5.358524 4.313421 2.482886 12 H 1.088153 2.828565 4.602657 5.002523 4.313421 13 H 3.130977 1.106262 3.096485 5.151368 5.959589 14 H 4.332811 3.096488 1.106262 3.264859 5.257032 15 S 3.832274 1.787453 1.787454 4.357971 5.779421 16 O 4.109819 2.639262 2.639269 4.602437 5.805200 17 O 5.071275 2.672456 2.672449 5.481473 7.108505 18 H 4.527372 3.629364 1.105593 2.653583 4.840052 19 H 2.771589 1.105593 3.629365 5.452056 5.889359 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.257035 3.264870 0.000000 14 H 5.959595 5.151380 3.173861 0.000000 15 S 5.779416 4.357963 2.443920 2.443919 0.000000 16 O 5.805186 4.602410 3.577686 3.577691 1.445261 17 O 7.108505 5.481478 2.825435 2.825424 1.443622 18 H 5.889348 5.452047 4.176378 1.746606 2.448939 19 H 4.840055 2.653579 1.746606 4.176380 2.448938 16 17 18 19 16 O 0.000000 17 O 2.487916 0.000000 18 H 2.859490 3.221230 0.000000 19 H 2.859481 3.221237 4.534387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698710 0.7180819 0.6410338 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3499726675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932808544043E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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= 40 RMS=7.09D-08 Max=8.93D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-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 6 -0.000212566 -0.000003076 0.001093083 2 6 -0.000212555 0.000003210 0.001093151 3 6 -0.000492119 0.000042335 -0.000141357 4 6 -0.000844696 -0.000011783 -0.001584364 5 6 -0.000844723 0.000011561 -0.001584503 6 6 -0.000492131 -0.000042361 -0.000141590 7 6 -0.000231961 0.000153090 0.001575420 8 6 -0.000231935 -0.000152870 0.001575420 9 1 -0.000040830 0.000003574 -0.000012828 10 1 -0.000082832 0.000004377 -0.000235410 11 1 -0.000082833 -0.000004412 -0.000235432 12 1 -0.000040831 -0.000003576 -0.000012864 13 1 -0.000042612 0.000100986 0.000161011 14 1 -0.000042612 -0.000100962 0.000161026 15 16 0.001169736 0.000000011 0.000218245 16 8 0.003498940 -0.000000178 0.000224847 17 8 -0.000716798 0.000000045 -0.002560116 18 1 -0.000028320 0.000039064 0.000203126 19 1 -0.000028323 -0.000039033 0.000203134 ------------------------------------------------------------------- Cartesian Forces: Max 0.003498940 RMS 0.000790770 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 = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004214437 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.49893 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699303 0.712289 -0.368739 2 6 0 -0.699268 -0.712386 -0.368621 3 6 0 -1.872872 -1.413053 -0.116735 4 6 0 -3.046943 -0.697386 0.168032 5 6 0 -3.046975 0.697262 0.167924 6 6 0 -1.872939 1.412940 -0.116959 7 6 0 0.660453 1.318644 -0.495430 8 6 0 0.660517 -1.318697 -0.495200 9 1 0 -1.879642 -2.501186 -0.112309 10 1 0 -3.961693 -1.241552 0.400729 11 1 0 -3.961750 1.241421 0.400539 12 1 0 -1.879761 2.501073 -0.112704 13 1 0 0.904861 1.594916 -1.538525 14 1 0 0.904944 -1.595141 -1.538245 15 16 0 1.686033 0.000054 0.139656 16 8 0 1.613026 0.000183 1.583044 17 8 0 2.983533 0.000025 -0.493555 18 1 0 0.759462 -2.264854 0.068382 19 1 0 0.759354 2.264905 0.067985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424675 0.000000 3 C 2.440870 1.389865 0.000000 4 C 2.790470 2.408277 1.404177 0.000000 5 C 2.408277 2.790469 2.431662 1.394648 0.000000 6 C 1.389865 2.440870 2.825992 2.431662 1.404178 7 C 1.494206 2.447449 3.744771 4.271925 3.817221 8 C 2.447449 1.494206 2.563240 3.817220 4.271923 9 H 3.432984 2.158422 1.088163 2.166766 3.416323 10 H 3.879790 3.393425 2.158786 1.089510 2.156364 11 H 3.393425 3.879789 3.417195 2.156364 1.089510 12 H 2.158422 3.432983 3.914134 3.416323 2.166766 13 H 2.172733 3.043936 4.334185 4.876857 4.397131 14 H 3.043942 2.172734 3.125717 4.397130 4.876863 15 S 2.540781 2.540783 3.837761 4.784171 4.784168 16 O 3.108603 3.108610 4.127708 4.919773 4.919765 17 O 3.753155 3.753153 5.071829 6.106612 6.106612 18 H 3.344016 2.174631 2.772907 4.117718 4.824210 19 H 2.174632 3.344019 4.526600 4.824217 4.117722 6 7 8 9 10 6 C 0.000000 7 C 2.563241 0.000000 8 C 3.744770 2.637341 0.000000 9 H 3.914134 4.603256 2.827949 0.000000 10 H 3.417195 5.359285 4.708872 2.486931 0.000000 11 H 2.158786 4.708873 5.359283 4.313386 2.482973 12 H 1.088163 2.827950 4.603255 5.002259 4.313386 13 H 3.125721 1.106395 3.104412 5.154183 5.957315 14 H 4.334194 3.104414 1.106395 3.257012 5.250600 15 S 3.837757 1.787128 1.787128 4.362766 5.788485 16 O 4.127692 2.639278 2.639283 4.618420 5.832433 17 O 5.071830 2.671228 2.671222 5.481959 7.111780 18 H 4.526593 3.628931 1.105725 2.655818 4.842201 19 H 2.772907 1.105725 3.628932 5.450911 5.890182 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 5.250603 3.257023 0.000000 14 H 5.957322 5.154194 3.190058 0.000000 15 S 5.788481 4.362759 2.443380 2.443379 0.000000 16 O 5.832420 4.618395 3.576152 3.576156 1.445234 17 O 7.111781 5.481962 2.820730 2.820721 1.443766 18 H 5.890173 5.450903 4.183433 1.746691 2.448146 19 H 4.842204 2.655815 1.746692 4.183435 2.448146 16 17 18 19 16 O 0.000000 17 O 2.488082 0.000000 18 H 2.855375 3.223653 0.000000 19 H 2.855367 3.223659 4.529758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727806 0.7162933 0.6392862 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2507999049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936802132677E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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= 40 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 6 -0.000207160 -0.000002866 0.001052593 2 6 -0.000207147 0.000003008 0.001052650 3 6 -0.000469678 0.000041477 -0.000143407 4 6 -0.000796625 -0.000011912 -0.001533846 5 6 -0.000796653 0.000011682 -0.001533979 6 6 -0.000469697 -0.000041506 -0.000143623 7 6 -0.000224887 0.000149136 0.001540194 8 6 -0.000224865 -0.000148905 0.001540183 9 1 -0.000038949 0.000003503 -0.000013149 10 1 -0.000077218 0.000004314 -0.000227356 11 1 -0.000077220 -0.000004349 -0.000227377 12 1 -0.000038950 -0.000003506 -0.000013181 13 1 -0.000040645 0.000098879 0.000159043 14 1 -0.000040645 -0.000098853 0.000159055 15 16 0.001111153 0.000000013 0.000218001 16 8 0.003395167 -0.000000141 0.000191773 17 8 -0.000740129 -0.000000004 -0.002474939 18 1 -0.000027924 0.000039703 0.000198677 19 1 -0.000027927 -0.000039673 0.000198689 ------------------------------------------------------------------- Cartesian Forces: Max 0.003395167 RMS 0.000766034 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 = 0.004370716 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.74321 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700559 0.712203 -0.361734 2 6 0 -0.700525 -0.712300 -0.361616 3 6 0 -1.875945 -1.412911 -0.117730 4 6 0 -3.052277 -0.697394 0.157787 5 6 0 -3.052309 0.697268 0.157678 6 6 0 -1.876012 1.412798 -0.117955 7 6 0 0.658894 1.319615 -0.485069 8 6 0 0.658958 -1.319666 -0.484839 9 1 0 -1.882704 -2.501054 -0.113388 10 1 0 -3.968891 -1.241595 0.382929 11 1 0 -3.968948 1.241462 0.382738 12 1 0 -1.882823 2.500941 -0.113786 13 1 0 0.901822 1.603117 -1.526709 14 1 0 0.901905 -1.603339 -1.526429 15 16 0 1.688714 0.000054 0.140167 16 8 0 1.630069 0.000183 1.584187 17 8 0 2.979927 0.000025 -0.506082 18 1 0 0.757248 -2.262442 0.084749 19 1 0 0.757140 2.262496 0.084353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424503 0.000000 3 C 2.440734 1.389946 0.000000 4 C 2.790599 2.408472 1.404148 0.000000 5 C 2.408473 2.790598 2.431572 1.394662 0.000000 6 C 1.389946 2.440734 2.825710 2.431572 1.404148 7 C 1.494079 2.447843 3.745270 4.272514 3.817521 8 C 2.447843 1.494079 2.563045 3.817520 4.272512 9 H 3.432808 2.158427 1.088173 2.166709 3.416244 10 H 3.879928 3.393629 2.158803 1.089507 2.156398 11 H 3.393629 3.879928 3.417138 2.156398 1.089507 12 H 2.158427 3.432807 3.913861 3.416244 2.166709 13 H 2.172215 3.047312 4.335624 4.874912 4.392365 14 H 3.047318 2.172216 3.120440 4.392365 4.874918 15 S 2.543165 2.543166 3.843147 4.792049 4.792047 16 O 3.118559 3.118565 4.145539 4.944248 4.944241 17 O 3.751535 3.751534 5.072150 6.108568 6.108568 18 H 3.342613 2.174232 2.774239 4.119125 4.824721 19 H 2.174233 3.342616 4.525770 4.824727 4.119128 6 7 8 9 10 6 C 0.000000 7 C 2.563046 0.000000 8 C 3.745269 2.639281 0.000000 9 H 3.913861 4.603844 2.827314 0.000000 10 H 3.417138 5.360001 4.709152 2.486915 0.000000 11 H 2.158803 4.709153 5.359999 4.313350 2.483057 12 H 1.088173 2.827314 4.603843 5.001996 4.313350 13 H 3.120444 1.106527 3.112416 5.157061 5.955077 14 H 4.335632 3.112418 1.106527 3.249095 5.244155 15 S 3.843142 1.786810 1.786810 4.367477 5.797337 16 O 4.145525 2.639300 2.639304 4.634385 5.859470 17 O 5.072151 2.670010 2.670006 5.482225 7.114635 18 H 4.525764 3.628429 1.105857 2.658108 4.844319 19 H 2.774239 1.105856 3.628430 5.449705 5.890940 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244157 3.249105 0.000000 14 H 5.955084 5.157072 3.206456 0.000000 15 S 5.797333 4.367471 2.442843 2.442843 0.000000 16 O 5.859458 4.634362 3.574551 3.574554 1.445211 17 O 7.114636 5.482227 2.816044 2.816037 1.443908 18 H 5.890931 5.449698 4.190494 1.746778 2.447364 19 H 4.844322 2.658104 1.746779 4.190496 2.447363 16 17 18 19 16 O 0.000000 17 O 2.488241 0.000000 18 H 2.851246 3.226165 0.000000 19 H 2.851240 3.226170 4.524938 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755858 0.7145450 0.6375799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1536319155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940672170135E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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=7.48D-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= 39 RMS=7.03D-08 Max=7.95D-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 6 -0.000201606 -0.000002520 0.001013551 2 6 -0.000201594 0.000002666 0.001013598 3 6 -0.000447575 0.000040628 -0.000144597 4 6 -0.000750563 -0.000011928 -0.001484428 5 6 -0.000750591 0.000011693 -0.001484552 6 6 -0.000447598 -0.000040659 -0.000144794 7 6 -0.000217774 0.000145125 0.001504676 8 6 -0.000217754 -0.000144887 0.001504653 9 1 -0.000037097 0.000003434 -0.000013348 10 1 -0.000071856 0.000004257 -0.000219542 11 1 -0.000071857 -0.000004292 -0.000219562 12 1 -0.000037099 -0.000003437 -0.000013378 13 1 -0.000038784 0.000096709 0.000157007 14 1 -0.000038784 -0.000096681 0.000157018 15 16 0.001054801 0.000000017 0.000216559 16 8 0.003291455 -0.000000112 0.000159416 17 8 -0.000760758 -0.000000042 -0.002390570 18 1 -0.000027482 0.000040317 0.000194140 19 1 -0.000027485 -0.000040288 0.000194153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003291455 RMS 0.000741672 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 = 0.004539356 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.98749 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701819 0.712117 -0.354770 2 6 0 -0.701784 -0.712213 -0.354651 3 6 0 -1.878966 -1.412771 -0.118762 4 6 0 -3.057468 -0.697403 0.147552 5 6 0 -3.057500 0.697276 0.147443 6 6 0 -1.879033 1.412657 -0.118989 7 6 0 0.657334 1.320588 -0.474623 8 6 0 0.657398 -1.320637 -0.474393 9 1 0 -1.885712 -2.500924 -0.114514 10 1 0 -3.975870 -1.241638 0.365183 11 1 0 -3.975928 1.241502 0.364990 12 1 0 -1.885831 2.500811 -0.114914 13 1 0 0.898841 1.611415 -1.514712 14 1 0 0.898924 -1.611636 -1.514430 15 16 0 1.691334 0.000054 0.140689 16 8 0 1.647122 0.000182 1.585205 17 8 0 2.976106 0.000025 -0.518578 18 1 0 0.755003 -2.259932 0.101287 19 1 0 0.754895 2.259988 0.100893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424330 0.000000 3 C 2.440600 1.390030 0.000000 4 C 2.790727 2.408666 1.404116 0.000000 5 C 2.408666 2.790726 2.431482 1.394679 0.000000 6 C 1.390030 2.440599 2.825428 2.431482 1.404116 7 C 1.493953 2.448238 3.745758 4.273071 3.817784 8 C 2.448238 1.493953 2.562832 3.817783 4.273070 9 H 3.432632 2.158435 1.088182 2.166651 3.416166 10 H 3.880066 3.393832 2.158818 1.089504 2.156433 11 H 3.393832 3.880065 3.417079 2.156433 1.089504 12 H 2.158435 3.432632 3.913589 3.416166 2.166651 13 H 2.171707 3.050735 4.337117 4.873001 4.387601 14 H 3.050741 2.171708 3.115142 4.387601 4.873006 15 S 2.545524 2.545526 3.848433 4.799751 4.799749 16 O 3.128557 3.128563 4.163320 4.968564 4.968558 17 O 3.749805 3.749804 5.072235 6.110167 6.110167 18 H 3.341167 2.173832 2.775590 4.120506 4.825183 19 H 2.173833 3.341170 4.524891 4.825189 4.120509 6 7 8 9 10 6 C 0.000000 7 C 2.562832 0.000000 8 C 3.745757 2.641225 0.000000 9 H 3.913589 4.604423 2.826659 0.000000 10 H 3.417080 5.360677 4.709385 2.486900 0.000000 11 H 2.158818 4.709386 5.360675 4.313314 2.483140 12 H 1.088182 2.826659 4.604422 5.001734 4.313314 13 H 3.115146 1.106658 3.120495 5.160002 5.952876 14 H 4.337125 3.120497 1.106658 3.241111 5.237697 15 S 3.848429 1.786498 1.786498 4.372102 5.805980 16 O 4.163308 2.639326 2.639329 4.650322 5.886307 17 O 5.072236 2.668806 2.668802 5.482270 7.117074 18 H 4.524885 3.627855 1.105988 2.660456 4.846414 19 H 2.775590 1.105988 3.627856 5.448440 5.891637 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237699 3.241119 0.000000 14 H 5.952882 5.160012 3.223051 0.000000 15 S 5.805977 4.372096 2.442311 2.442310 0.000000 16 O 5.886297 4.650301 3.572881 3.572883 1.445192 17 O 7.117074 5.482272 2.811386 2.811380 1.444047 18 H 5.891629 5.448433 4.197555 1.746867 2.446591 19 H 4.846416 2.660452 1.746867 4.197557 2.446590 16 17 18 19 16 O 0.000000 17 O 2.488393 0.000000 18 H 2.847104 3.228767 0.000000 19 H 2.847099 3.228770 4.519921 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782905 0.7128372 0.6359147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0584925722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944420588328E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-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= 40 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 6 -0.000195894 -0.000002171 0.000975780 2 6 -0.000195881 0.000002320 0.000975824 3 6 -0.000426001 0.000039787 -0.000145053 4 6 -0.000706358 -0.000011960 -0.001436037 5 6 -0.000706387 0.000011722 -0.001436154 6 6 -0.000426025 -0.000039819 -0.000145230 7 6 -0.000210654 0.000141050 0.001468909 8 6 -0.000210637 -0.000140809 0.001468881 9 1 -0.000035279 0.000003366 -0.000013450 10 1 -0.000066731 0.000004205 -0.000211939 11 1 -0.000066732 -0.000004241 -0.000211957 12 1 -0.000035283 -0.000003369 -0.000013477 13 1 -0.000037017 0.000094468 0.000154907 14 1 -0.000037016 -0.000094439 0.000154915 15 16 0.001000597 0.000000019 0.000214183 16 8 0.003188131 -0.000000086 0.000127959 17 8 -0.000778829 -0.000000071 -0.002307102 18 1 -0.000027001 0.000040900 0.000189514 19 1 -0.000027003 -0.000040872 0.000189529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188131 RMS 0.000717695 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 = 0.004720802 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.23177 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703079 0.712031 -0.347844 2 6 0 -0.703044 -0.712125 -0.347726 3 6 0 -1.881933 -1.412631 -0.119829 4 6 0 -3.062516 -0.697413 0.137327 5 6 0 -3.062549 0.697284 0.137216 6 6 0 -1.882001 1.412517 -0.120056 7 6 0 0.655773 1.321562 -0.464092 8 6 0 0.655838 -1.321610 -0.463863 9 1 0 -1.888665 -2.500794 -0.115683 10 1 0 -3.982635 -1.241680 0.347486 11 1 0 -3.982693 1.241541 0.347291 12 1 0 -1.888785 2.500680 -0.116085 13 1 0 0.895916 1.619809 -1.502534 14 1 0 0.895999 -1.620027 -1.502251 15 16 0 1.693895 0.000054 0.141222 16 8 0 1.664179 0.000182 1.586092 17 8 0 2.972070 0.000024 -0.531039 18 1 0 0.752731 -2.257321 0.117993 19 1 0 0.752622 2.257380 0.117600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424156 0.000000 3 C 2.440467 1.390117 0.000000 4 C 2.790854 2.408858 1.404080 0.000000 5 C 2.408858 2.790854 2.431392 1.394697 0.000000 6 C 1.390117 2.440467 2.825149 2.431392 1.404080 7 C 1.493827 2.448634 3.746236 4.273598 3.818011 8 C 2.448634 1.493827 2.562601 3.818010 4.273596 9 H 3.432456 2.158443 1.088191 2.166592 3.416089 10 H 3.880201 3.394033 2.158832 1.089501 2.156468 11 H 3.394033 3.880201 3.417020 2.156468 1.089501 12 H 2.158443 3.432456 3.913319 3.416089 2.166592 13 H 2.171210 3.054205 4.338665 4.871123 4.382838 14 H 3.054210 2.171210 3.109825 4.382838 4.871128 15 S 2.547858 2.547859 3.853618 4.807277 4.807276 16 O 3.138590 3.138595 4.181043 4.992715 4.992709 17 O 3.747964 3.747963 5.072084 6.111412 6.111412 18 H 3.339676 2.173432 2.776961 4.121867 4.825600 19 H 2.173432 3.339679 4.523963 4.825606 4.121870 6 7 8 9 10 6 C 0.000000 7 C 2.562602 0.000000 8 C 3.746235 2.643172 0.000000 9 H 3.913319 4.604993 2.825986 0.000000 10 H 3.417020 5.361315 4.709576 2.486886 0.000000 11 H 2.158832 4.709576 5.361313 4.313278 2.483222 12 H 1.088191 2.825987 4.604992 5.001474 4.313279 13 H 3.109828 1.106788 3.128645 5.163004 5.950710 14 H 4.338671 3.128647 1.106788 3.233060 5.231228 15 S 3.853615 1.786193 1.786193 4.376640 5.814416 16 O 4.181032 2.639353 2.639356 4.666221 5.912941 17 O 5.072085 2.667616 2.667613 5.482094 7.119098 18 H 4.523957 3.627207 1.106119 2.662866 4.848492 19 H 2.776961 1.106119 3.627208 5.447113 5.892277 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231229 3.233068 0.000000 14 H 5.950715 5.163013 3.239836 0.000000 15 S 5.814413 4.376634 2.441784 2.441783 0.000000 16 O 5.912932 4.666203 3.571138 3.571140 1.445176 17 O 7.119098 5.482096 2.806763 2.806757 1.444184 18 H 5.892270 5.447107 4.204610 1.746958 2.445827 19 H 4.848494 2.662862 1.746958 4.204611 2.445827 16 17 18 19 16 O 0.000000 17 O 2.488539 0.000000 18 H 2.842951 3.231457 0.000000 19 H 2.842947 3.231460 4.514701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808979 0.7111696 0.6342901 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9654000865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948049321563E-01 A.U. after 12 cycles NFock= 11 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=1.41D-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=1.49D-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= 40 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 6 -0.000190095 -0.000001777 0.000939175 2 6 -0.000190085 0.000001925 0.000939211 3 6 -0.000404920 0.000038952 -0.000144919 4 6 -0.000663973 -0.000011943 -0.001388591 5 6 -0.000664001 0.000011707 -0.001388697 6 6 -0.000404944 -0.000038985 -0.000145081 7 6 -0.000203551 0.000136913 0.001432927 8 6 -0.000203536 -0.000136673 0.001432897 9 1 -0.000033504 0.000003299 -0.000013473 10 1 -0.000061835 0.000004158 -0.000204530 11 1 -0.000061837 -0.000004194 -0.000204548 12 1 -0.000033508 -0.000003302 -0.000013498 13 1 -0.000035339 0.000092164 0.000152740 14 1 -0.000035337 -0.000092134 0.000152748 15 16 0.000948432 0.000000021 0.000211114 16 8 0.003085442 -0.000000066 0.000097544 17 8 -0.000794429 -0.000000093 -0.002224651 18 1 -0.000026488 0.000041452 0.000184808 19 1 -0.000026490 -0.000041424 0.000184824 ------------------------------------------------------------------- Cartesian Forces: Max 0.003085442 RMS 0.000694110 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 = 0.004914055 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.47605 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704339 0.711944 -0.340956 2 6 0 -0.704305 -0.712037 -0.340838 3 6 0 -1.884845 -1.412493 -0.120927 4 6 0 -3.067423 -0.697424 0.127110 5 6 0 -3.067456 0.697294 0.126999 6 6 0 -1.884913 1.412378 -0.121156 7 6 0 0.654213 1.322537 -0.453479 8 6 0 0.654277 -1.322583 -0.453250 9 1 0 -1.891561 -2.500665 -0.116890 10 1 0 -3.989187 -1.241722 0.329836 11 1 0 -3.989245 1.241580 0.329639 12 1 0 -1.891681 2.500551 -0.117294 13 1 0 0.893045 1.628294 -1.490174 14 1 0 0.893128 -1.628510 -1.489891 15 16 0 1.696396 0.000054 0.141763 16 8 0 1.681236 0.000182 1.586847 17 8 0 2.967820 0.000024 -0.543463 18 1 0 0.750431 -2.254606 0.134862 19 1 0 0.750323 2.254668 0.134470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423982 0.000000 3 C 2.440336 1.390207 0.000000 4 C 2.790980 2.409049 1.404042 0.000000 5 C 2.409049 2.790980 2.431303 1.394718 0.000000 6 C 1.390207 2.440336 2.824871 2.431303 1.404042 7 C 1.493703 2.449030 3.746704 4.274096 3.818206 8 C 2.449030 1.493702 2.562355 3.818205 4.274095 9 H 3.432282 2.158453 1.088201 2.166532 3.416014 10 H 3.880335 3.394233 2.158843 1.089498 2.156505 11 H 3.394233 3.880334 3.416959 2.156505 1.089498 12 H 2.158453 3.432282 3.913051 3.416014 2.166532 13 H 2.170722 3.057720 4.340265 4.869279 4.378079 14 H 3.057725 2.170723 3.104491 4.378079 4.869283 15 S 2.550163 2.550165 3.858702 4.814629 4.814628 16 O 3.148650 3.148655 4.198699 5.016697 5.016691 17 O 3.746010 3.746009 5.071695 6.112303 6.112303 18 H 3.338141 2.173032 2.778357 4.123213 4.825975 19 H 2.173032 3.338143 4.522986 4.825980 4.123215 6 7 8 9 10 6 C 0.000000 7 C 2.562356 0.000000 8 C 3.746703 2.645120 0.000000 9 H 3.913051 4.605554 2.825298 0.000000 10 H 3.416959 5.361918 4.709726 2.486873 0.000000 11 H 2.158843 4.709727 5.361916 4.313243 2.483301 12 H 1.088201 2.825298 4.605554 5.001216 4.313243 13 H 3.104494 1.106918 3.136862 5.166067 5.948581 14 H 4.340271 3.136863 1.106918 3.224947 5.224750 15 S 3.858699 1.785894 1.785895 4.381088 5.822648 16 O 4.198689 2.639380 2.639383 4.682075 5.939368 17 O 5.071696 2.666443 2.666440 5.481696 7.120711 18 H 4.522982 3.626480 1.106250 2.665342 4.850560 19 H 2.778356 1.106250 3.626481 5.445725 5.892865 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224751 3.224954 0.000000 14 H 5.948586 5.166075 3.256805 0.000000 15 S 5.822645 4.381083 2.441262 2.441261 0.000000 16 O 5.939360 4.682059 3.569322 3.569323 1.445163 17 O 7.120711 5.481697 2.802181 2.802177 1.444318 18 H 5.892859 5.445720 4.211651 1.747050 2.445075 19 H 4.850561 2.665338 1.747050 4.211652 2.445075 16 17 18 19 16 O 0.000000 17 O 2.488678 0.000000 18 H 2.838789 3.234238 0.000000 19 H 2.838786 3.234240 4.509274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834108 0.7095421 0.6327057 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8743661398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951560307511E-01 A.U. after 12 cycles NFock= 11 Conv=0.95D-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= 40 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 6 -0.000184218 -0.000001377 0.000903626 2 6 -0.000184209 0.000001523 0.000903656 3 6 -0.000384412 0.000038126 -0.000144285 4 6 -0.000623316 -0.000011936 -0.001342051 5 6 -0.000623341 0.000011702 -0.001342147 6 6 -0.000384436 -0.000038159 -0.000144431 7 6 -0.000196478 0.000132699 0.001396794 8 6 -0.000196465 -0.000132461 0.001396764 9 1 -0.000031773 0.000003233 -0.000013432 10 1 -0.000057159 0.000004115 -0.000197295 11 1 -0.000057161 -0.000004150 -0.000197311 12 1 -0.000031776 -0.000003236 -0.000013453 13 1 -0.000033738 0.000089797 0.000150517 14 1 -0.000033736 -0.000089768 0.000150525 15 16 0.000898255 0.000000022 0.000207469 16 8 0.002983579 -0.000000049 0.000068248 17 8 -0.000807717 -0.000000109 -0.002143268 18 1 -0.000025950 0.000041970 0.000180029 19 1 -0.000025951 -0.000041944 0.000180044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002983579 RMS 0.000670923 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 = 0.005122018 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.72033 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705598 0.711858 -0.334104 2 6 0 -0.705563 -0.711950 -0.333985 3 6 0 -1.887700 -1.412355 -0.122056 4 6 0 -3.072189 -0.697437 0.116901 5 6 0 -3.072222 0.697304 0.116789 6 6 0 -1.887768 1.412241 -0.122286 7 6 0 0.652653 1.323511 -0.442784 8 6 0 0.652718 -1.323555 -0.442555 9 1 0 -1.894398 -2.500537 -0.118131 10 1 0 -3.995529 -1.241762 0.312230 11 1 0 -3.995587 1.241617 0.312032 12 1 0 -1.894519 2.500423 -0.118538 13 1 0 0.890226 1.636869 -1.477635 14 1 0 0.890310 -1.637082 -1.477351 15 16 0 1.698837 0.000054 0.142311 16 8 0 1.698288 0.000181 1.587466 17 8 0 2.963357 0.000023 -0.555845 18 1 0 0.748107 -2.251786 0.151891 19 1 0 0.747999 2.251850 0.151500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423807 0.000000 3 C 2.440207 1.390298 0.000000 4 C 2.791105 2.409237 1.404002 0.000000 5 C 2.409237 2.791105 2.431214 1.394741 0.000000 6 C 1.390298 2.440207 2.824596 2.431214 1.404002 7 C 1.493579 2.449426 3.747162 4.274567 3.818370 8 C 2.449426 1.493579 2.562095 3.818369 4.274566 9 H 3.432109 2.158464 1.088210 2.166472 3.415940 10 H 3.880466 3.394432 2.158853 1.089495 2.156542 11 H 3.394432 3.880466 3.416897 2.156542 1.089495 12 H 2.158464 3.432109 3.912786 3.415940 2.166472 13 H 2.170246 3.061279 4.341916 4.867470 4.373324 14 H 3.061283 2.170246 3.099140 4.373324 4.867474 15 S 2.552439 2.552440 3.863683 4.821808 4.821806 16 O 3.158731 3.158735 4.216282 5.040504 5.040499 17 O 3.743943 3.743942 5.071069 6.112843 6.112843 18 H 3.336560 2.172632 2.779779 4.124547 4.826311 19 H 2.172633 3.336562 4.521962 4.826316 4.124549 6 7 8 9 10 6 C 0.000000 7 C 2.562095 0.000000 8 C 3.747162 2.647067 0.000000 9 H 3.912786 4.606106 2.824595 0.000000 10 H 3.416897 5.362487 4.709839 2.486860 0.000000 11 H 2.158853 4.709840 5.362486 4.313207 2.483379 12 H 1.088210 2.824595 4.606106 5.000960 4.313207 13 H 3.099142 1.107046 3.145141 5.169189 5.946489 14 H 4.341922 3.145143 1.107046 3.216774 5.218265 15 S 3.863680 1.785603 1.785603 4.385445 5.830676 16 O 4.216273 2.639407 2.639409 4.697877 5.965584 17 O 5.071070 2.665287 2.665285 5.481075 7.121915 18 H 4.521958 3.625672 1.106380 2.667888 4.852622 19 H 2.779779 1.106380 3.625673 5.444277 5.893404 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218267 3.216780 0.000000 14 H 5.946494 5.169196 3.273951 0.000000 15 S 5.830674 4.385441 2.440746 2.440745 0.000000 16 O 5.965577 4.697863 3.567429 3.567430 1.445155 17 O 7.121915 5.481076 2.797647 2.797643 1.444449 18 H 5.893399 5.444272 4.218671 1.747144 2.444333 19 H 4.852623 2.667884 1.747144 4.218673 2.444333 16 17 18 19 16 O 0.000000 17 O 2.488811 0.000000 18 H 2.834621 3.237107 0.000000 19 H 2.834618 3.237109 4.503636 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858319 0.7079546 0.6311613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7854014805 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954955487580E-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=1.20D-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= 40 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 6 -0.000178267 -0.000001021 0.000869058 2 6 -0.000178255 0.000001165 0.000869086 3 6 -0.000364536 0.000037309 -0.000143225 4 6 -0.000584304 -0.000011973 -0.001296369 5 6 -0.000584328 0.000011743 -0.001296461 6 6 -0.000364557 -0.000037343 -0.000143354 7 6 -0.000189462 0.000128442 0.001360545 8 6 -0.000189450 -0.000128209 0.001360515 9 1 -0.000030088 0.000003167 -0.000013338 10 1 -0.000052695 0.000004075 -0.000190228 11 1 -0.000052696 -0.000004109 -0.000190242 12 1 -0.000030092 -0.000003170 -0.000013358 13 1 -0.000032207 0.000087370 0.000148238 14 1 -0.000032206 -0.000087340 0.000148245 15 16 0.000850001 0.000000022 0.000203386 16 8 0.002882690 -0.000000036 0.000040166 17 8 -0.000818767 -0.000000118 -0.002063048 18 1 -0.000025390 0.000042453 0.000175184 19 1 -0.000025391 -0.000042428 0.000175200 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882690 RMS 0.000648138 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 = 0.005343598 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.96460 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706855 0.711771 -0.327285 2 6 0 -0.706820 -0.711862 -0.327166 3 6 0 -1.890498 -1.412219 -0.123213 4 6 0 -3.076814 -0.697450 0.106701 5 6 0 -3.076848 0.697316 0.106588 6 6 0 -1.890566 1.412104 -0.123444 7 6 0 0.651095 1.324484 -0.432009 8 6 0 0.651160 -1.324526 -0.431781 9 1 0 -1.897176 -2.500410 -0.119405 10 1 0 -4.001663 -1.241802 0.294667 11 1 0 -4.001722 1.241654 0.294468 12 1 0 -1.897297 2.500296 -0.119814 13 1 0 0.887459 1.645529 -1.464915 14 1 0 0.887543 -1.645739 -1.464630 15 16 0 1.701220 0.000054 0.142866 16 8 0 1.715331 0.000181 1.587946 17 8 0 2.958682 0.000022 -0.568184 18 1 0 0.745760 -2.248857 0.169075 19 1 0 0.745651 2.248924 0.168685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423633 0.000000 3 C 2.440080 1.390392 0.000000 4 C 2.791228 2.409423 1.403959 0.000000 5 C 2.409423 2.791228 2.431125 1.394765 0.000000 6 C 1.390392 2.440080 2.824323 2.431125 1.403959 7 C 1.493456 2.449822 3.747611 4.275012 3.818505 8 C 2.449822 1.493456 2.561822 3.818505 4.275012 9 H 3.431936 2.158476 1.088219 2.166411 3.415868 10 H 3.880596 3.394628 2.158861 1.089493 2.156579 11 H 3.394628 3.880596 3.416835 2.156579 1.089493 12 H 2.158476 3.431936 3.912522 3.415868 2.166411 13 H 2.169779 3.064880 4.343620 4.865695 4.368577 14 H 3.064884 2.169780 3.093775 4.368577 4.865699 15 S 2.554683 2.554684 3.868560 4.828813 4.828811 16 O 3.168826 3.168829 4.233786 5.064132 5.064128 17 O 3.741761 3.741760 5.070204 6.113031 6.113031 18 H 3.334933 2.172233 2.781232 4.125873 4.826610 19 H 2.172234 3.334935 4.520891 4.826614 4.125875 6 7 8 9 10 6 C 0.000000 7 C 2.561822 0.000000 8 C 3.747611 2.649010 0.000000 9 H 3.912522 4.606650 2.823880 0.000000 10 H 3.416835 5.363024 4.709918 2.486848 0.000000 11 H 2.158861 4.709918 5.363024 4.313171 2.483456 12 H 1.088219 2.823880 4.606649 5.000707 4.313172 13 H 3.093777 1.107173 3.153479 5.172369 5.944436 14 H 4.343625 3.153480 1.107173 3.208543 5.211777 15 S 3.868557 1.785317 1.785317 4.389711 5.838503 16 O 4.233778 2.639431 2.639433 4.713620 5.991586 17 O 5.070205 2.664151 2.664149 5.480230 7.122712 18 H 4.520887 3.624780 1.106510 2.670507 4.854683 19 H 2.781232 1.106510 3.624780 5.442767 5.893897 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 5.211778 3.208549 0.000000 14 H 5.944440 5.172376 3.291268 0.000000 15 S 5.838501 4.389707 2.440236 2.440235 0.000000 16 O 5.991580 4.713608 3.565459 3.565460 1.445149 17 O 7.122712 5.480231 2.793167 2.793163 1.444577 18 H 5.893892 5.442762 4.225665 1.747239 2.443603 19 H 4.854685 2.670504 1.747239 4.225666 2.443602 16 17 18 19 16 O 0.000000 17 O 2.488939 0.000000 18 H 2.830448 3.240067 0.000000 19 H 2.830446 3.240068 4.497781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881633 0.7064071 0.6296566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6985132284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958236806336E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 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 6 -0.000172346 -0.000000555 0.000835435 2 6 -0.000172337 0.000000694 0.000835460 3 6 -0.000345125 0.000036499 -0.000141841 4 6 -0.000546978 -0.000011900 -0.001251506 5 6 -0.000546998 0.000011676 -0.001251585 6 6 -0.000345145 -0.000036532 -0.000141956 7 6 -0.000182505 0.000124133 0.001324228 8 6 -0.000182494 -0.000123904 0.001324199 9 1 -0.000028453 0.000003102 -0.000013205 10 1 -0.000048434 0.000004037 -0.000183319 11 1 -0.000048435 -0.000004070 -0.000183331 12 1 -0.000028456 -0.000003105 -0.000013222 13 1 -0.000030745 0.000084891 0.000145909 14 1 -0.000030743 -0.000084862 0.000145915 15 16 0.000803611 0.000000024 0.000198953 16 8 0.002782894 -0.000000027 0.000013331 17 8 -0.000827685 -0.000000125 -0.001984044 18 1 -0.000024812 0.000042900 0.000170281 19 1 -0.000024813 -0.000042876 0.000170296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782894 RMS 0.000625758 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 = 0.005580367 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.20888 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708108 0.711684 -0.320501 2 6 0 -0.708074 -0.711774 -0.320382 3 6 0 -1.893237 -1.412084 -0.124398 4 6 0 -3.081300 -0.697464 0.096509 5 6 0 -3.081334 0.697328 0.096396 6 6 0 -1.893306 1.411969 -0.124630 7 6 0 0.649539 1.325454 -0.421156 8 6 0 0.649604 -1.325494 -0.420928 9 1 0 -1.899893 -2.500285 -0.120709 10 1 0 -4.007590 -1.241841 0.277146 11 1 0 -4.007650 1.241689 0.276946 12 1 0 -1.900014 2.500170 -0.121120 13 1 0 0.884743 1.654271 -1.452014 14 1 0 0.884826 -1.654479 -1.451728 15 16 0 1.703544 0.000054 0.143426 16 8 0 1.732361 0.000181 1.588286 17 8 0 2.953795 0.000021 -0.580475 18 1 0 0.743390 -2.245817 0.186410 19 1 0 0.743281 2.245887 0.186022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423458 0.000000 3 C 2.439955 1.390488 0.000000 4 C 2.791350 2.409608 1.403914 0.000000 5 C 2.409608 2.791350 2.431037 1.394792 0.000000 6 C 1.390488 2.439955 2.824053 2.431037 1.403914 7 C 1.493335 2.450217 3.748051 4.275433 3.818614 8 C 2.450217 1.493335 2.561536 3.818613 4.275433 9 H 3.431766 2.158489 1.088228 2.166350 3.415797 10 H 3.880725 3.394823 2.158867 1.089490 2.156617 11 H 3.394823 3.880724 3.416772 2.156617 1.089490 12 H 2.158489 3.431766 3.912262 3.415797 2.166350 13 H 2.169324 3.068521 4.345373 4.863957 4.363837 14 H 3.068525 2.169324 3.088397 4.363837 4.863960 15 S 2.556895 2.556895 3.873332 4.835645 4.835644 16 O 3.178930 3.178933 4.251205 5.087578 5.087574 17 O 3.739463 3.739463 5.069100 6.112869 6.112869 18 H 3.333260 2.171836 2.782718 4.127195 4.826874 19 H 2.171837 3.333262 4.519772 4.826878 4.127196 6 7 8 9 10 6 C 0.000000 7 C 2.561536 0.000000 8 C 3.748051 2.650947 0.000000 9 H 3.912262 4.607184 2.823154 0.000000 10 H 3.416772 5.363532 4.709964 2.486837 0.000000 11 H 2.158867 4.709964 5.363531 4.313136 2.483530 12 H 1.088228 2.823154 4.607184 5.000456 4.313136 13 H 3.088399 1.107299 3.161871 5.175606 5.942422 14 H 4.345378 3.161872 1.107299 3.200259 5.205287 15 S 3.873329 1.785038 1.785039 4.393884 5.846130 16 O 4.251198 2.639452 2.639454 4.729299 6.017371 17 O 5.069100 2.663034 2.663033 5.479161 7.123105 18 H 4.519769 3.623799 1.106639 2.673204 4.856749 19 H 2.782717 1.106639 3.623800 5.441195 5.894347 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 5.205288 3.200265 0.000000 14 H 5.942426 5.175612 3.308749 0.000000 15 S 5.846128 4.393881 2.439733 2.439732 0.000000 16 O 6.017365 4.729288 3.563411 3.563411 1.445147 17 O 7.123105 5.479161 2.788745 2.788742 1.444701 18 H 5.894343 5.441191 4.232623 1.747336 2.442884 19 H 4.856750 2.673201 1.747336 4.232625 2.442884 16 17 18 19 16 O 0.000000 17 O 2.489062 0.000000 18 H 2.826275 3.243115 0.000000 19 H 2.826273 3.243116 4.491704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904073 0.7048992 0.6281912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6137077785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961406210775E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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= 40 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 6 -0.000166401 -0.000000112 0.000802697 2 6 -0.000166394 0.000000248 0.000802718 3 6 -0.000326336 0.000035698 -0.000140152 4 6 -0.000511211 -0.000011852 -0.001207454 5 6 -0.000511231 0.000011632 -0.001207527 6 6 -0.000326353 -0.000035731 -0.000140252 7 6 -0.000175622 0.000119790 0.001287879 8 6 -0.000175612 -0.000119566 0.001287853 9 1 -0.000026868 0.000003038 -0.000013036 10 1 -0.000044372 0.000004000 -0.000176559 11 1 -0.000044372 -0.000004032 -0.000176571 12 1 -0.000026871 -0.000003041 -0.000013051 13 1 -0.000029345 0.000082363 0.000143531 14 1 -0.000029343 -0.000082334 0.000143537 15 16 0.000759031 0.000000024 0.000194245 16 8 0.002684290 -0.000000018 -0.000012215 17 8 -0.000834551 -0.000000129 -0.001906313 18 1 -0.000024220 0.000043310 0.000165328 19 1 -0.000024220 -0.000043286 0.000165342 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684290 RMS 0.000603784 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 = 0.005833142 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.45316 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709357 0.711598 -0.313749 2 6 0 -0.709323 -0.711687 -0.313630 3 6 0 -1.895917 -1.411951 -0.125609 4 6 0 -3.085647 -0.697478 0.086325 5 6 0 -3.085681 0.697341 0.086212 6 6 0 -1.895985 1.411835 -0.125841 7 6 0 0.647985 1.326420 -0.410225 8 6 0 0.648050 -1.326458 -0.409997 9 1 0 -1.902548 -2.500161 -0.122042 10 1 0 -4.013313 -1.241879 0.259667 11 1 0 -4.013373 1.241724 0.259466 12 1 0 -1.902669 2.500046 -0.122453 13 1 0 0.882075 1.663091 -1.438933 14 1 0 0.882159 -1.663296 -1.438646 15 16 0 1.705808 0.000054 0.143991 16 8 0 1.749375 0.000181 1.588483 17 8 0 2.948697 0.000020 -0.592717 18 1 0 0.740999 -2.242664 0.203893 19 1 0 0.740890 2.242737 0.203506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423285 0.000000 3 C 2.439832 1.390585 0.000000 4 C 2.791471 2.409789 1.403868 0.000000 5 C 2.409789 2.791471 2.430950 1.394819 0.000000 6 C 1.390585 2.439832 2.823786 2.430950 1.403868 7 C 1.493215 2.450610 3.748481 4.275831 3.818697 8 C 2.450610 1.493215 2.561240 3.818697 4.275831 9 H 3.431596 2.158502 1.088237 2.166289 3.415727 10 H 3.880851 3.395015 2.158873 1.089488 2.156655 11 H 3.395015 3.880851 3.416708 2.156655 1.089488 12 H 2.158502 3.431596 3.912004 3.415727 2.166289 13 H 2.168879 3.072202 4.347176 4.862255 4.359109 14 H 3.072205 2.168879 3.083009 4.359109 4.862258 15 S 2.559071 2.559072 3.877997 4.842306 4.842305 16 O 3.189039 3.189041 4.268534 5.110836 5.110833 17 O 3.737048 3.737048 5.067755 6.112358 6.112358 18 H 3.331539 2.171441 2.784238 4.128516 4.827106 19 H 2.171441 3.331541 4.518607 4.827110 4.128517 6 7 8 9 10 6 C 0.000000 7 C 2.561240 0.000000 8 C 3.748481 2.652878 0.000000 9 H 3.912004 4.607709 2.822418 0.000000 10 H 3.416708 5.364011 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364010 4.313101 2.483603 12 H 1.088237 2.822418 4.607709 5.000207 4.313101 13 H 3.083011 1.107423 3.170312 5.178899 5.940448 14 H 4.347180 3.170314 1.107423 3.191924 5.198799 15 S 3.877996 1.784766 1.784767 4.397963 5.853557 16 O 4.268528 2.639471 2.639472 4.744907 6.042933 17 O 5.067755 2.661938 2.661937 5.477866 7.123094 18 H 4.518604 3.622727 1.106768 2.675981 4.858824 19 H 2.784238 1.106768 3.622728 5.439561 5.894756 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198800 3.191929 0.000000 14 H 5.940451 5.178904 3.326387 0.000000 15 S 5.853555 4.397960 2.439237 2.439236 0.000000 16 O 6.042928 4.744897 3.561282 3.561282 1.445149 17 O 7.123094 5.477867 2.784387 2.784385 1.444823 18 H 5.894752 5.439557 4.239540 1.747435 2.442178 19 H 4.858825 2.675979 1.747435 4.239542 2.442178 16 17 18 19 16 O 0.000000 17 O 2.489179 0.000000 18 H 2.822103 3.246252 0.000000 19 H 2.822102 3.246253 4.485401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925658 0.7034310 0.6267649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5309903888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964465648270E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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=1.56D-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= 40 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 6 -0.000160468 0.000000337 0.000770811 2 6 -0.000160461 -0.000000207 0.000770828 3 6 -0.000308132 0.000034907 -0.000138206 4 6 -0.000476982 -0.000011792 -0.001164200 5 6 -0.000476998 0.000011579 -0.001164263 6 6 -0.000308148 -0.000034940 -0.000138295 7 6 -0.000168819 0.000115422 0.001251536 8 6 -0.000168810 -0.000115205 0.001251513 9 1 -0.000025333 0.000002975 -0.000012838 10 1 -0.000040501 0.000003964 -0.000169945 11 1 -0.000040501 -0.000003995 -0.000169955 12 1 -0.000025336 -0.000002978 -0.000012852 13 1 -0.000028005 0.000079790 0.000141109 14 1 -0.000028003 -0.000079762 0.000141115 15 16 0.000716216 0.000000024 0.000189320 16 8 0.002586959 -0.000000011 -0.000036447 17 8 -0.000839445 -0.000000131 -0.001829905 18 1 -0.000023616 0.000043681 0.000160329 19 1 -0.000023616 -0.000043658 0.000160343 ------------------------------------------------------------------- Cartesian Forces: Max 0.002586959 RMS 0.000582217 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 = 0.006102877 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.69744 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710602 0.711512 -0.307030 2 6 0 -0.710567 -0.711600 -0.306910 3 6 0 -1.898536 -1.411819 -0.126845 4 6 0 -3.089855 -0.697494 0.076151 5 6 0 -3.089889 0.697354 0.076036 6 6 0 -1.898604 1.411703 -0.127078 7 6 0 0.646433 1.327381 -0.399219 8 6 0 0.646499 -1.327417 -0.398991 9 1 0 -1.905139 -2.500039 -0.123400 10 1 0 -4.018834 -1.241916 0.242230 11 1 0 -4.018893 1.241758 0.242027 12 1 0 -1.905261 2.499923 -0.123813 13 1 0 0.879457 1.671986 -1.425671 14 1 0 0.879541 -1.672189 -1.425383 15 16 0 1.708013 0.000055 0.144561 16 8 0 1.766368 0.000181 1.588536 17 8 0 2.943389 0.000020 -0.604907 18 1 0 0.738588 -2.239395 0.221519 19 1 0 0.738479 2.239471 0.221133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423112 0.000000 3 C 2.439711 1.390683 0.000000 4 C 2.791590 2.409969 1.403820 0.000000 5 C 2.409969 2.791590 2.430863 1.394848 0.000000 6 C 1.390683 2.439711 2.823522 2.430863 1.403820 7 C 1.493096 2.451002 3.748903 4.276207 3.818757 8 C 2.451002 1.493096 2.560935 3.818757 4.276207 9 H 3.431429 2.158516 1.088245 2.166227 3.415659 10 H 3.880975 3.395205 2.158876 1.089485 2.156693 11 H 3.395205 3.880975 3.416644 2.156693 1.089485 12 H 2.158516 3.431428 3.911749 3.415659 2.166227 13 H 2.168445 3.075920 4.349028 4.860591 4.354393 14 H 3.075922 2.168445 3.077613 4.354393 4.860593 15 S 2.561212 2.561212 3.882556 4.848794 4.848793 16 O 3.199147 3.199149 4.285767 5.133904 5.133901 17 O 3.734515 3.734514 5.066169 6.111498 6.111498 18 H 3.329771 2.171047 2.785796 4.129839 4.827308 19 H 2.171048 3.329772 4.517394 4.827311 4.129840 6 7 8 9 10 6 C 0.000000 7 C 2.560935 0.000000 8 C 3.748902 2.654798 0.000000 9 H 3.911749 4.608225 2.821675 0.000000 10 H 3.416644 5.364462 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364462 4.313066 2.483674 12 H 1.088245 2.821675 4.608225 4.999962 4.313066 13 H 3.077615 1.107545 3.178799 5.182246 5.938515 14 H 4.349032 3.178800 1.107545 3.183542 5.192315 15 S 3.882555 1.784501 1.784501 4.401948 5.860785 16 O 4.285761 2.639485 2.639486 4.760440 6.068270 17 O 5.066169 2.660865 2.660864 5.476346 7.122681 18 H 4.517392 3.621561 1.106895 2.678843 4.860911 19 H 2.785796 1.106895 3.621561 5.437865 5.895127 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192316 3.183546 0.000000 14 H 5.938518 5.182251 3.344175 0.000000 15 S 5.860784 4.401945 2.438748 2.438748 0.000000 16 O 6.068266 4.760432 3.559071 3.559072 1.445154 17 O 7.122681 5.476347 2.780098 2.780096 1.444941 18 H 5.895124 5.437861 4.246408 1.747534 2.441484 19 H 4.860912 2.678840 1.747535 4.246409 2.441484 16 17 18 19 16 O 0.000000 17 O 2.489291 0.000000 18 H 2.817937 3.249478 0.000000 19 H 2.817936 3.249478 4.478866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946408 0.7020022 0.6253775 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4503655231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000284 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967417065512E-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=1.22D-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= 40 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 6 -0.000154560 0.000000795 0.000739750 2 6 -0.000154554 -0.000000670 0.000739765 3 6 -0.000290516 0.000034126 -0.000136037 4 6 -0.000444248 -0.000011721 -0.001121730 5 6 -0.000444263 0.000011515 -0.001121787 6 6 -0.000290529 -0.000034159 -0.000136115 7 6 -0.000162104 0.000111040 0.001215233 8 6 -0.000162095 -0.000110829 0.001215213 9 1 -0.000023850 0.000002912 -0.000012617 10 1 -0.000036815 0.000003930 -0.000163473 11 1 -0.000036816 -0.000003960 -0.000163482 12 1 -0.000023852 -0.000002915 -0.000012629 13 1 -0.000026723 0.000077178 0.000138645 14 1 -0.000026721 -0.000077151 0.000138651 15 16 0.000675122 0.000000025 0.000184223 16 8 0.002490971 -0.000000005 -0.000059354 17 8 -0.000842443 -0.000000133 -0.001754857 18 1 -0.000023002 0.000044012 0.000155293 19 1 -0.000023002 -0.000043990 0.000155307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002490971 RMS 0.000561059 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 = 0.006390885 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.94172 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711839 0.711427 -0.300342 2 6 0 -0.711805 -0.711514 -0.300223 3 6 0 -1.901093 -1.411689 -0.128105 4 6 0 -3.093925 -0.697510 0.065985 5 6 0 -3.093959 0.697368 0.065870 6 6 0 -1.901162 1.411573 -0.128340 7 6 0 0.644886 1.328336 -0.388138 8 6 0 0.644951 -1.328371 -0.387910 9 1 0 -1.907668 -2.499918 -0.124784 10 1 0 -4.024152 -1.241952 0.224834 11 1 0 -4.024212 1.241791 0.224630 12 1 0 -1.907789 2.499802 -0.125199 13 1 0 0.876886 1.680953 -1.412228 14 1 0 0.876970 -1.681152 -1.411940 15 16 0 1.710160 0.000055 0.145135 16 8 0 1.783338 0.000181 1.588442 17 8 0 2.937871 0.000019 -0.617041 18 1 0 0.736158 -2.236009 0.239283 19 1 0 0.736049 2.236087 0.238899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422941 0.000000 3 C 2.439593 1.390783 0.000000 4 C 2.791708 2.410146 1.403771 0.000000 5 C 2.410146 2.791707 2.430777 1.394878 0.000000 6 C 1.390783 2.439593 2.823262 2.430777 1.403771 7 C 1.492979 2.451392 3.749315 4.276562 3.818796 8 C 2.451392 1.492979 2.560621 3.818796 4.276562 9 H 3.431263 2.158531 1.088254 2.166166 3.415593 10 H 3.881097 3.395393 2.158879 1.089483 2.156731 11 H 3.395393 3.881097 3.416579 2.156731 1.089483 12 H 2.158531 3.431263 3.911498 3.415593 2.166166 13 H 2.168022 3.079673 4.350927 4.858964 4.349692 14 H 3.079676 2.168022 3.072210 4.349692 4.858967 15 S 2.563315 2.563315 3.887007 4.855110 4.855109 16 O 3.209250 3.209252 4.302899 5.156777 5.156774 17 O 3.731861 3.731861 5.064341 6.110289 6.110289 18 H 3.327953 2.170656 2.787395 4.131168 4.827480 19 H 2.170656 3.327954 4.516135 4.827483 4.131169 6 7 8 9 10 6 C 0.000000 7 C 2.560621 0.000000 8 C 3.749315 2.656707 0.000000 9 H 3.911498 4.608732 2.820925 0.000000 10 H 3.416579 5.364888 4.709931 2.486809 0.000000 11 H 2.158879 4.709931 5.364888 4.313031 2.483743 12 H 1.088254 2.820925 4.608732 4.999720 4.313031 13 H 3.072211 1.107666 3.187326 5.185646 5.936625 14 H 4.350931 3.187327 1.107666 3.175115 5.185839 15 S 3.887006 1.784242 1.784242 4.405836 5.867816 16 O 4.302895 2.639496 2.639497 4.775894 6.093379 17 O 5.064341 2.659813 2.659813 5.474600 7.121869 18 H 4.516133 3.620296 1.107022 2.681792 4.863015 19 H 2.787394 1.107022 3.620296 5.436106 5.895462 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185839 3.175118 0.000000 14 H 5.936628 5.185651 3.362105 0.000000 15 S 5.867815 4.405834 2.438266 2.438266 0.000000 16 O 6.093375 4.775887 3.556778 3.556779 1.445161 17 O 7.121869 5.474601 2.775882 2.775881 1.445056 18 H 5.895459 5.436103 4.253220 1.747636 2.440804 19 H 4.863015 2.681790 1.747636 4.253221 2.440804 16 17 18 19 16 O 0.000000 17 O 2.489398 0.000000 18 H 2.813781 3.252791 0.000000 19 H 2.813779 3.252792 4.472096 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966339 0.7006127 0.6240287 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3718370187 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970262406039E-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=3.08D-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= 38 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 6 -0.000148689 0.000001258 0.000709492 2 6 -0.000148683 -0.000001138 0.000709507 3 6 -0.000273486 0.000033356 -0.000133671 4 6 -0.000412972 -0.000011642 -0.001080042 5 6 -0.000412984 0.000011443 -0.001080092 6 6 -0.000273497 -0.000033388 -0.000133739 7 6 -0.000155484 0.000106654 0.001178998 8 6 -0.000155476 -0.000106450 0.001178982 9 1 -0.000022418 0.000002851 -0.000012375 10 1 -0.000033310 0.000003897 -0.000157139 11 1 -0.000033310 -0.000003926 -0.000157147 12 1 -0.000022420 -0.000002854 -0.000012386 13 1 -0.000025495 0.000074530 0.000136141 14 1 -0.000025494 -0.000074504 0.000136148 15 16 0.000635709 0.000000024 0.000178991 16 8 0.002396383 0.000000000 -0.000080927 17 8 -0.000843614 -0.000000133 -0.001681205 18 1 -0.000022380 0.000044302 0.000150226 19 1 -0.000022380 -0.000044281 0.000150239 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396383 RMS 0.000540307 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 = 0.006698391 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.18600 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.713070 0.711343 -0.293686 2 6 0 -0.713035 -0.711428 -0.293566 3 6 0 -1.903588 -1.411561 -0.129390 4 6 0 -3.097856 -0.697526 0.055829 5 6 0 -3.097890 0.697383 0.055714 6 6 0 -1.903657 1.411445 -0.129624 7 6 0 0.643341 1.329285 -0.376983 8 6 0 0.643407 -1.329317 -0.376756 9 1 0 -1.910131 -2.499799 -0.126192 10 1 0 -4.029270 -1.241987 0.207479 11 1 0 -4.029331 1.241823 0.207274 12 1 0 -1.910253 2.499683 -0.126607 13 1 0 0.874362 1.689986 -1.398605 14 1 0 0.874447 -1.690184 -1.398315 15 16 0 1.712247 0.000055 0.145711 16 8 0 1.800281 0.000181 1.588200 17 8 0 2.932144 0.000018 -0.629118 18 1 0 0.733710 -2.232502 0.257182 19 1 0 0.733601 2.232583 0.256799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422771 0.000000 3 C 2.439476 1.390883 0.000000 4 C 2.791823 2.410320 1.403720 0.000000 5 C 2.410320 2.791823 2.430692 1.394909 0.000000 6 C 1.390883 2.439476 2.823006 2.430692 1.403720 7 C 1.492864 2.451780 3.749718 4.276897 3.818814 8 C 2.451780 1.492864 2.560300 3.818814 4.276897 9 H 3.431099 2.158546 1.088262 2.166105 3.415528 10 H 3.881217 3.395578 2.158880 1.089480 2.156770 11 H 3.395578 3.881217 3.416515 2.156770 1.089480 12 H 2.158546 3.431099 3.911251 3.415528 2.166105 13 H 2.167610 3.083461 4.352874 4.857377 4.345008 14 H 3.083463 2.167610 3.066803 4.345008 4.857379 15 S 2.565378 2.565379 3.891350 4.861255 4.861254 16 O 3.219345 3.219346 4.319927 5.179450 5.179448 17 O 3.729087 3.729086 5.062271 6.108734 6.108734 18 H 3.326086 2.170268 2.789036 4.132505 4.827626 19 H 2.170268 3.326088 4.514830 4.827628 4.132505 6 7 8 9 10 6 C 0.000000 7 C 2.560300 0.000000 8 C 3.749718 2.658602 0.000000 9 H 3.911251 4.609230 2.820171 0.000000 10 H 3.416515 5.365290 4.709869 2.486801 0.000000 11 H 2.158880 4.709869 5.365289 4.312997 2.483810 12 H 1.088262 2.820171 4.609230 4.999482 4.312997 13 H 3.066804 1.107785 3.195890 5.189098 5.934778 14 H 4.352877 3.195891 1.107785 3.166647 5.179372 15 S 3.891348 1.783990 1.783990 4.409629 5.874650 16 O 4.319923 2.639502 2.639503 4.791263 6.118255 17 O 5.062271 2.658786 2.658785 5.472627 7.120657 18 H 4.514828 3.618930 1.107147 2.684831 4.865138 19 H 2.789035 1.107147 3.618931 5.434284 5.895762 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179373 3.166650 0.000000 14 H 5.934780 5.189102 3.380170 0.000000 15 S 5.874649 4.409627 2.437793 2.437793 0.000000 16 O 6.118252 4.791256 3.554402 3.554402 1.445172 17 O 7.120658 5.472628 2.771745 2.771744 1.445167 18 H 5.895760 5.434281 4.259968 1.747738 2.440137 19 H 4.865139 2.684829 1.747738 4.259969 2.440137 16 17 18 19 16 O 0.000000 17 O 2.489500 0.000000 18 H 2.809636 3.256192 0.000000 19 H 2.809635 3.256192 4.465085 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985470 0.6992625 0.6227184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2954086090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973003608171E-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=3.08D-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=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 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 6 -0.000142878 0.000001745 0.000680019 2 6 -0.000142873 -0.000001630 0.000680031 3 6 -0.000257014 0.000032593 -0.000131135 4 6 -0.000383129 -0.000011525 -0.001039129 5 6 -0.000383140 0.000011334 -0.001039174 6 6 -0.000257023 -0.000032624 -0.000131193 7 6 -0.000148967 0.000102275 0.001142863 8 6 -0.000148959 -0.000102079 0.001142849 9 1 -0.000021035 0.000002791 -0.000012115 10 1 -0.000029985 0.000003863 -0.000150942 11 1 -0.000029985 -0.000003890 -0.000150948 12 1 -0.000021037 -0.000002794 -0.000012124 13 1 -0.000024323 0.000071851 0.000133600 14 1 -0.000024320 -0.000071826 0.000133607 15 16 0.000597974 0.000000024 0.000173645 16 8 0.002303243 0.000000003 -0.000101162 17 8 -0.000843045 -0.000000131 -0.001608967 18 1 -0.000021752 0.000044550 0.000145131 19 1 -0.000021751 -0.000044529 0.000145143 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303243 RMS 0.000519963 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 = 0.007026640 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.43028 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714293 0.711259 -0.287061 2 6 0 -0.714259 -0.711343 -0.286941 3 6 0 -1.906019 -1.411435 -0.130697 4 6 0 -3.101650 -0.697543 0.045683 5 6 0 -3.101684 0.697398 0.045567 6 6 0 -1.906088 1.411319 -0.130932 7 6 0 0.641801 1.330225 -0.365757 8 6 0 0.641867 -1.330256 -0.365529 9 1 0 -1.912530 -2.499682 -0.127622 10 1 0 -4.034190 -1.242021 0.190165 11 1 0 -4.034250 1.241854 0.189960 12 1 0 -1.912652 2.499565 -0.128039 13 1 0 0.871886 1.699084 -1.384801 14 1 0 0.871971 -1.699278 -1.384510 15 16 0 1.714276 0.000055 0.146291 16 8 0 1.817194 0.000181 1.587808 17 8 0 2.926208 0.000017 -0.641134 18 1 0 0.731245 -2.228873 0.275211 19 1 0 0.731136 2.228956 0.274830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422602 0.000000 3 C 2.439363 1.390983 0.000000 4 C 2.791937 2.410491 1.403668 0.000000 5 C 2.410491 2.791937 2.430609 1.394941 0.000000 6 C 1.390983 2.439363 2.822754 2.430609 1.403668 7 C 1.492751 2.452164 3.750112 4.277213 3.818814 8 C 2.452164 1.492751 2.559972 3.818813 4.277213 9 H 3.430937 2.158562 1.088270 2.166044 3.415465 10 H 3.881335 3.395761 2.158880 1.089478 2.156808 11 H 3.395761 3.881335 3.416450 2.156808 1.089478 12 H 2.158562 3.430937 3.911007 3.415465 2.166044 13 H 2.167209 3.087282 4.354866 4.855830 4.340344 14 H 3.087283 2.167209 3.061393 4.340344 4.855832 15 S 2.567402 2.567403 3.895582 4.867228 4.867227 16 O 3.229426 3.229427 4.336846 5.201922 5.201920 17 O 3.726189 3.726189 5.059957 6.106831 6.106831 18 H 3.324170 2.169883 2.790721 4.133852 4.827746 19 H 2.169883 3.324171 4.513478 4.827748 4.133853 6 7 8 9 10 6 C 0.000000 7 C 2.559972 0.000000 8 C 3.750112 2.660480 0.000000 9 H 3.911007 4.609718 2.819414 0.000000 10 H 3.416450 5.365668 4.709786 2.486793 0.000000 11 H 2.158880 4.709786 5.365667 4.312963 2.483876 12 H 1.088270 2.819414 4.609717 4.999247 4.312963 13 H 3.061394 1.107903 3.204484 5.192600 5.932975 14 H 4.354869 3.204485 1.107903 3.158141 5.172919 15 S 3.895581 1.783745 1.783745 4.413324 5.881287 16 O 4.336842 2.639503 2.639504 4.806542 6.142895 17 O 5.059957 2.657782 2.657781 5.470427 7.119049 18 H 4.513476 3.617460 1.107271 2.687965 4.867286 19 H 2.790721 1.107271 3.617460 5.432398 5.896031 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172920 3.158144 0.000000 14 H 5.932977 5.192603 3.398362 0.000000 15 S 5.881286 4.413322 2.437327 2.437327 0.000000 16 O 6.142892 4.806537 3.551941 3.551941 1.445186 17 O 7.119049 5.470428 2.767691 2.767689 1.445275 18 H 5.896029 5.432396 4.266645 1.747842 2.439485 19 H 4.867286 2.687963 1.747842 4.266646 2.439485 16 17 18 19 16 O 0.000000 17 O 2.489598 0.000000 18 H 2.805508 3.259678 0.000000 19 H 2.805507 3.259679 4.457829 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003819 0.6979514 0.6214463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2210826564 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975642602463E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 38 RMS=6.69D-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=2.47D-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 6 -0.000137111 0.000002213 0.000651318 2 6 -0.000137107 -0.000002104 0.000651329 3 6 -0.000241156 0.000031848 -0.000128436 4 6 -0.000354653 -0.000011430 -0.000998993 5 6 -0.000354662 0.000011246 -0.000999031 6 6 -0.000241164 -0.000031878 -0.000128486 7 6 -0.000142551 0.000097910 0.001106847 8 6 -0.000142545 -0.000097721 0.001106836 9 1 -0.000019706 0.000002731 -0.000011840 10 1 -0.000026824 0.000003831 -0.000144880 11 1 -0.000026824 -0.000003857 -0.000144886 12 1 -0.000019707 -0.000002734 -0.000011848 13 1 -0.000023200 0.000069145 0.000131023 14 1 -0.000023197 -0.000069121 0.000131030 15 16 0.000561804 0.000000023 0.000168229 16 8 0.002211602 0.000000006 -0.000120070 17 8 -0.000840761 -0.000000129 -0.001538185 18 1 -0.000021118 0.000044754 0.000140017 19 1 -0.000021118 -0.000044733 0.000140028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002211602 RMS 0.000500022 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 = 0.007377804 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.67456 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715508 0.711176 -0.280466 2 6 0 -0.715473 -0.711259 -0.280346 3 6 0 -1.908386 -1.411311 -0.132026 4 6 0 -3.105306 -0.697560 0.035547 5 6 0 -3.105340 0.697413 0.035431 6 6 0 -1.908455 1.411194 -0.132262 7 6 0 0.640266 1.331156 -0.354459 8 6 0 0.640331 -1.331185 -0.354232 9 1 0 -1.914862 -2.499566 -0.129075 10 1 0 -4.038911 -1.242055 0.172894 11 1 0 -4.038972 1.241885 0.172688 12 1 0 -1.914984 2.499450 -0.129492 13 1 0 0.869455 1.708241 -1.370817 14 1 0 0.869540 -1.708432 -1.370525 15 16 0 1.716245 0.000055 0.146873 16 8 0 1.834072 0.000181 1.587265 17 8 0 2.920065 0.000016 -0.653088 18 1 0 0.728763 -2.225119 0.293366 19 1 0 0.728654 2.225205 0.292986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422435 0.000000 3 C 2.439251 1.391084 0.000000 4 C 2.792049 2.410659 1.403615 0.000000 5 C 2.410659 2.792049 2.430526 1.394973 0.000000 6 C 1.391084 2.439251 2.822506 2.430526 1.403615 7 C 1.492639 2.452545 3.750497 4.277511 3.818796 8 C 2.452545 1.492639 2.559640 3.818796 4.277510 9 H 3.430778 2.158578 1.088279 2.165983 3.415403 10 H 3.881450 3.395940 2.158879 1.089476 2.156846 11 H 3.395940 3.881450 3.416386 2.156847 1.089476 12 H 2.158578 3.430778 3.910767 3.415403 2.165983 13 H 2.166820 3.091133 4.356904 4.854324 4.335700 14 H 3.091134 2.166820 3.055984 4.335700 4.854325 15 S 2.569384 2.569385 3.899704 4.873029 4.873029 16 O 3.239490 3.239491 4.353650 5.224187 5.224185 17 O 3.723169 3.723168 5.057400 6.104582 6.104582 18 H 3.322203 2.169501 2.792454 4.135213 4.827843 19 H 2.169501 3.322204 4.512080 4.827844 4.135214 6 7 8 9 10 6 C 0.000000 7 C 2.559640 0.000000 8 C 3.750497 2.662340 0.000000 9 H 3.910767 4.610196 2.818656 0.000000 10 H 3.416386 5.366023 4.709683 2.486786 0.000000 11 H 2.158879 4.709683 5.366023 4.312929 2.483939 12 H 1.088279 2.818656 4.610196 4.999016 4.312929 13 H 3.055985 1.108018 3.213106 5.196151 5.931218 14 H 4.356906 3.213106 1.108018 3.149601 5.166483 15 S 3.899703 1.783507 1.783507 4.416921 5.887728 16 O 4.353647 2.639500 2.639501 4.821729 6.167295 17 O 5.057400 2.656802 2.656802 5.467999 7.117045 18 H 4.512079 3.615881 1.107394 2.691195 4.869460 19 H 2.792454 1.107394 3.615882 5.430449 5.896269 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166483 3.149603 0.000000 14 H 5.931219 5.196153 3.416673 0.000000 15 S 5.887727 4.416920 2.436870 2.436870 0.000000 16 O 6.167293 4.821724 3.549395 3.549395 1.445203 17 O 7.117045 5.468000 2.763723 2.763722 1.445379 18 H 5.896268 5.430447 4.273244 1.747946 2.438848 19 H 4.869461 2.691193 1.747946 4.273245 2.438848 16 17 18 19 16 O 0.000000 17 O 2.489691 0.000000 18 H 2.801400 3.263250 0.000000 19 H 2.801400 3.263251 4.450324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021402 0.6966792 0.6202123 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1488620617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978181309152E-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=3.93D-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=1.45D-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= 38 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 6 -0.000131414 0.000002679 0.000623372 2 6 -0.000131410 -0.000002575 0.000623382 3 6 -0.000225881 0.000031116 -0.000125595 4 6 -0.000327524 -0.000011330 -0.000959629 5 6 -0.000327531 0.000011153 -0.000959663 6 6 -0.000225887 -0.000031146 -0.000125637 7 6 -0.000136246 0.000093570 0.001070977 8 6 -0.000136239 -0.000093387 0.001070970 9 1 -0.000018428 0.000002673 -0.000011553 10 1 -0.000023826 0.000003800 -0.000138953 11 1 -0.000023826 -0.000003825 -0.000138957 12 1 -0.000018428 -0.000002676 -0.000011560 13 1 -0.000022126 0.000066414 0.000128410 14 1 -0.000022124 -0.000066391 0.000128417 15 16 0.000527199 0.000000022 0.000162758 16 8 0.002121492 0.000000009 -0.000137656 17 8 -0.000836842 -0.000000126 -0.001468869 18 1 -0.000020481 0.000044912 0.000134887 19 1 -0.000020480 -0.000044892 0.000134898 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121492 RMS 0.000480484 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 = 0.007753257 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 13.91884 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716713 0.711094 -0.273902 2 6 0 -0.716678 -0.711176 -0.273782 3 6 0 -1.910689 -1.411189 -0.133377 4 6 0 -3.108824 -0.697578 0.025422 5 6 0 -3.108858 0.697429 0.025306 6 6 0 -1.910758 1.411073 -0.133613 7 6 0 0.638735 1.332076 -0.343093 8 6 0 0.638800 -1.332103 -0.342866 9 1 0 -1.917127 -2.499453 -0.130548 10 1 0 -4.043436 -1.242087 0.155664 11 1 0 -4.043497 1.241914 0.155457 12 1 0 -1.917250 2.499336 -0.130966 13 1 0 0.867070 1.717453 -1.356652 14 1 0 0.867155 -1.717642 -1.356359 15 16 0 1.718156 0.000055 0.147457 16 8 0 1.850914 0.000181 1.586570 17 8 0 2.913714 0.000015 -0.664977 18 1 0 0.726266 -2.221238 0.311641 19 1 0 0.726158 2.221328 0.311262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422271 0.000000 3 C 2.439142 1.391184 0.000000 4 C 2.792158 2.410824 1.403562 0.000000 5 C 2.410824 2.792158 2.430445 1.395007 0.000000 6 C 1.391184 2.439142 2.822262 2.430445 1.403562 7 C 1.492529 2.452922 3.750873 4.277791 3.818762 8 C 2.452922 1.492529 2.559303 3.818762 4.277791 9 H 3.430621 2.158594 1.088286 2.165923 3.415343 10 H 3.881563 3.396117 2.158877 1.089474 2.156885 11 H 3.396117 3.881563 3.416322 2.156885 1.089474 12 H 2.158594 3.430621 3.910532 3.415343 2.165923 13 H 2.166443 3.095013 4.358985 4.852858 4.331081 14 H 3.095014 2.166443 3.050576 4.331081 4.852860 15 S 2.571323 2.571324 3.903715 4.878659 4.878659 16 O 3.249532 3.249533 4.370336 5.246242 5.246241 17 O 3.720023 3.720023 5.054598 6.101987 6.101987 18 H 3.320184 2.169123 2.794235 4.136590 4.827917 19 H 2.169123 3.320185 4.510637 4.827919 4.136591 6 7 8 9 10 6 C 0.000000 7 C 2.559303 0.000000 8 C 3.750873 2.664180 0.000000 9 H 3.910532 4.610664 2.817898 0.000000 10 H 3.416322 5.366358 4.709562 2.486780 0.000000 11 H 2.158877 4.709562 5.366358 4.312896 2.484001 12 H 1.088287 2.817898 4.610664 4.998790 4.312896 13 H 3.050577 1.108131 3.221748 5.199748 5.929506 14 H 4.358987 3.221749 1.108131 3.141030 5.160065 15 S 3.903714 1.783275 1.783275 4.420419 5.893973 16 O 4.370334 2.639493 2.639493 4.836817 6.191453 17 O 5.054598 2.655848 2.655848 5.465344 7.114647 18 H 4.510635 3.614192 1.107516 2.694525 4.871666 19 H 2.794235 1.107516 3.614192 5.428436 5.896480 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160065 3.141032 0.000000 14 H 5.929508 5.199751 3.435095 0.000000 15 S 5.893973 4.420418 2.436421 2.436421 0.000000 16 O 6.191451 4.836814 3.546763 3.546763 1.445223 17 O 7.114647 5.465344 2.759848 2.759847 1.445479 18 H 5.896478 5.428435 4.279757 1.748051 2.438226 19 H 4.871666 2.694524 1.748051 4.279757 2.438226 16 17 18 19 16 O 0.000000 17 O 2.489780 0.000000 18 H 2.797317 3.266906 0.000000 19 H 2.797316 3.266906 4.442566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038237 0.6954459 0.6190162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0787490566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980621635618E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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=8.75D-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=1.63D-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= 38 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 6 -0.000125795 0.000003149 0.000596169 2 6 -0.000125792 -0.000003050 0.000596177 3 6 -0.000211179 0.000030398 -0.000122623 4 6 -0.000301708 -0.000011219 -0.000921037 5 6 -0.000301714 0.000011050 -0.000921064 6 6 -0.000211183 -0.000030428 -0.000122659 7 6 -0.000130052 0.000089262 0.001035275 8 6 -0.000130046 -0.000089087 0.001035270 9 1 -0.000017199 0.000002616 -0.000011255 10 1 -0.000020988 0.000003769 -0.000133156 11 1 -0.000020988 -0.000003793 -0.000133161 12 1 -0.000017200 -0.000002618 -0.000011260 13 1 -0.000021101 0.000063664 0.000125764 14 1 -0.000021098 -0.000063642 0.000125771 15 16 0.000494125 0.000000023 0.000157246 16 8 0.002032946 0.000000010 -0.000153928 17 8 -0.000831351 -0.000000123 -0.001401035 18 1 -0.000019839 0.000045024 0.000129747 19 1 -0.000019838 -0.000045005 0.000129758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032946 RMS 0.000461344 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 = 0.008154972 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.16312 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717907 0.711014 -0.267367 2 6 0 -0.717872 -0.711094 -0.267247 3 6 0 -1.912925 -1.411070 -0.134748 4 6 0 -3.112205 -0.697596 0.015308 5 6 0 -3.112239 0.697445 0.015192 6 6 0 -1.912994 1.410953 -0.134985 7 6 0 0.637209 1.332985 -0.331659 8 6 0 0.637275 -1.333011 -0.331432 9 1 0 -1.919325 -2.499342 -0.132041 10 1 0 -4.047765 -1.242119 0.138476 11 1 0 -4.047826 1.241942 0.138269 12 1 0 -1.919448 2.499225 -0.132461 13 1 0 0.864730 1.726716 -1.342307 14 1 0 0.864816 -1.726903 -1.342013 15 16 0 1.720007 0.000055 0.148043 16 8 0 1.867716 0.000182 1.585721 17 8 0 2.907157 0.000014 -0.676798 18 1 0 0.723755 -2.217229 0.330033 19 1 0 0.723647 2.217321 0.329655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422108 0.000000 3 C 2.439036 1.391285 0.000000 4 C 2.792266 2.410985 1.403508 0.000000 5 C 2.410985 2.792266 2.430365 1.395041 0.000000 6 C 1.391285 2.439036 2.822023 2.430365 1.403508 7 C 1.492422 2.453295 3.751240 4.278055 3.818715 8 C 2.453295 1.492422 2.558964 3.818714 4.278055 9 H 3.430467 2.158611 1.088294 2.165864 3.415285 10 H 3.881673 3.396290 2.158874 1.089472 2.156922 11 H 3.396290 3.881673 3.416258 2.156922 1.089472 12 H 2.158611 3.430467 3.910301 3.415285 2.165864 13 H 2.166077 3.098920 4.361109 4.851435 4.326487 14 H 3.098921 2.166077 3.045173 4.326487 4.851436 15 S 2.573218 2.573219 3.907613 4.884118 4.884118 16 O 3.259549 3.259550 4.386900 5.268083 5.268082 17 O 3.716752 3.716751 5.051551 6.099048 6.099048 18 H 3.318114 2.168750 2.796068 4.137986 4.827971 19 H 2.168750 3.318115 4.509147 4.827972 4.137987 6 7 8 9 10 6 C 0.000000 7 C 2.558964 0.000000 8 C 3.751240 2.665996 0.000000 9 H 3.910301 4.611123 2.817142 0.000000 10 H 3.416258 5.366672 4.709424 2.486775 0.000000 11 H 2.158874 4.709424 5.366672 4.312864 2.484061 12 H 1.088294 2.817142 4.611122 4.998567 4.312864 13 H 3.045174 1.108241 3.230408 5.203391 5.927842 14 H 4.361110 3.230408 1.108241 3.132432 5.153670 15 S 3.907612 1.783050 1.783050 4.423819 5.900024 16 O 4.386898 2.639481 2.639481 4.851804 6.215363 17 O 5.051551 2.654919 2.654919 5.462460 7.111856 18 H 4.509146 3.612388 1.107636 2.697957 4.873904 19 H 2.796068 1.107636 3.612389 5.426360 5.896664 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153670 3.132434 0.000000 14 H 5.927843 5.203393 3.453619 0.000000 15 S 5.900023 4.423818 2.435981 2.435981 0.000000 16 O 6.215362 4.851801 3.544044 3.544045 1.445245 17 O 7.111857 5.462460 2.756068 2.756067 1.445575 18 H 5.896663 5.426358 4.286175 1.748157 2.437619 19 H 4.873904 2.697956 1.748157 4.286176 2.437619 16 17 18 19 16 O 0.000000 17 O 2.489865 0.000000 18 H 2.793261 3.270644 0.000000 19 H 2.793261 3.270645 4.434550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054341 0.6942513 0.6178578 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0107455802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982965473403E-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=1.64D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 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 6 -0.000120259 0.000003614 0.000569696 2 6 -0.000120257 -0.000003520 0.000569702 3 6 -0.000197052 0.000029696 -0.000119534 4 6 -0.000277166 -0.000011106 -0.000883211 5 6 -0.000277172 0.000010944 -0.000883235 6 6 -0.000197055 -0.000029724 -0.000119563 7 6 -0.000123975 0.000084996 0.000999759 8 6 -0.000123969 -0.000084827 0.000999756 9 1 -0.000016021 0.000002560 -0.000010946 10 1 -0.000018303 0.000003738 -0.000127492 11 1 -0.000018303 -0.000003761 -0.000127495 12 1 -0.000016022 -0.000002562 -0.000010950 13 1 -0.000020122 0.000060898 0.000123086 14 1 -0.000020119 -0.000060876 0.000123093 15 16 0.000462541 0.000000022 0.000151711 16 8 0.001945989 0.000000011 -0.000168901 17 8 -0.000824345 -0.000000120 -0.001334691 18 1 -0.000019196 0.000045088 0.000124602 19 1 -0.000019194 -0.000045070 0.000124612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945989 RMS 0.000442600 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 = 0.008582223 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.40740 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719091 0.710934 -0.260862 2 6 0 -0.719056 -0.711014 -0.260742 3 6 0 -1.915095 -1.410953 -0.136140 4 6 0 -3.115449 -0.697614 0.005206 5 6 0 -3.115484 0.697461 0.005090 6 6 0 -1.915164 1.410836 -0.136377 7 6 0 0.635689 1.333882 -0.320159 8 6 0 0.635755 -1.333905 -0.319932 9 1 0 -1.921455 -2.499234 -0.133554 10 1 0 -4.051900 -1.242149 0.121330 11 1 0 -4.051961 1.241970 0.121122 12 1 0 -1.921578 2.499116 -0.133974 13 1 0 0.862434 1.736027 -1.327782 14 1 0 0.862520 -1.736211 -1.327486 15 16 0 1.721799 0.000055 0.148631 16 8 0 1.884474 0.000182 1.584717 17 8 0 2.900393 0.000013 -0.688550 18 1 0 0.721231 -2.213089 0.348535 19 1 0 0.721122 2.213184 0.348158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421948 0.000000 3 C 2.438932 1.391385 0.000000 4 C 2.792371 2.411143 1.403454 0.000000 5 C 2.411143 2.792371 2.430286 1.395075 0.000000 6 C 1.391385 2.438932 2.821789 2.430286 1.403454 7 C 1.492316 2.453663 3.751597 4.278303 3.818654 8 C 2.453663 1.492316 2.558623 3.818654 4.278303 9 H 3.430316 2.158627 1.088302 2.165805 3.415228 10 H 3.881781 3.396460 2.158871 1.089469 2.156960 11 H 3.396460 3.881781 3.416194 2.156960 1.089469 12 H 2.158627 3.430316 3.910076 3.415228 2.165805 13 H 2.165723 3.102853 4.363275 4.850054 4.321920 14 H 3.102853 2.165723 3.039777 4.321920 4.850055 15 S 2.575068 2.575068 3.911398 4.889405 4.889405 16 O 3.269538 3.269538 4.403337 5.289707 5.289706 17 O 3.713353 3.713353 5.048258 6.095765 6.095765 18 H 3.315992 2.168380 2.797954 4.139403 4.828005 19 H 2.168381 3.315993 4.507612 4.828006 4.139403 6 7 8 9 10 6 C 0.000000 7 C 2.558623 0.000000 8 C 3.751597 2.667787 0.000000 9 H 3.910076 4.611570 2.816390 0.000000 10 H 3.416194 5.366968 4.709272 2.486770 0.000000 11 H 2.158871 4.709272 5.366968 4.312832 2.484119 12 H 1.088302 2.816390 4.611570 4.998350 4.312832 13 H 3.039778 1.108350 3.239078 5.207077 5.926225 14 H 4.363276 3.239079 1.108350 3.123811 5.147300 15 S 3.911398 1.782833 1.782833 4.427118 5.905880 16 O 4.403335 2.639464 2.639464 4.866685 6.239024 17 O 5.048258 2.654017 2.654016 5.459347 7.108675 18 H 4.507610 3.610467 1.107754 2.701495 4.876180 19 H 2.797954 1.107754 3.610467 5.424218 5.896823 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147300 3.123812 0.000000 14 H 5.926226 5.207079 3.472238 0.000000 15 S 5.905880 4.427117 2.435550 2.435550 0.000000 16 O 6.239023 4.866683 3.541239 3.541239 1.445270 17 O 7.108675 5.459348 2.752389 2.752388 1.445668 18 H 5.896822 5.424217 4.292493 1.748263 2.437028 19 H 4.876180 2.701494 1.748263 4.292494 2.437028 16 17 18 19 16 O 0.000000 17 O 2.489946 0.000000 18 H 2.789238 3.274464 0.000000 19 H 2.789237 3.274464 4.426274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069730 0.6930953 0.6167370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9448557949 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985214695688E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-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=1.65D-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= 36 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 6 -0.000114816 0.000004066 0.000543948 2 6 -0.000114814 -0.000003977 0.000543953 3 6 -0.000183489 0.000029010 -0.000116342 4 6 -0.000253867 -0.000010984 -0.000846154 5 6 -0.000253872 0.000010829 -0.000846175 6 6 -0.000183491 -0.000029037 -0.000116365 7 6 -0.000118038 0.000080824 0.000964446 8 6 -0.000118033 -0.000080662 0.000964446 9 1 -0.000014896 0.000002502 -0.000010627 10 1 -0.000015768 0.000003708 -0.000121954 11 1 -0.000015768 -0.000003730 -0.000121957 12 1 -0.000014896 -0.000002505 -0.000010631 13 1 -0.000019187 0.000058108 0.000120349 14 1 -0.000019185 -0.000058087 0.000120356 15 16 0.000432416 0.000000021 0.000146151 16 8 0.001860658 0.000000011 -0.000182528 17 8 -0.000815862 -0.000000116 -0.001269864 18 1 -0.000018548 0.000045102 0.000119469 19 1 -0.000018546 -0.000045084 0.000119479 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860658 RMS 0.000424248 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 = 0.009034375 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.65168 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720262 0.710856 -0.254385 2 6 0 -0.720227 -0.710935 -0.254265 3 6 0 -1.917198 -1.410839 -0.137551 4 6 0 -3.118557 -0.697632 -0.004883 5 6 0 -3.118591 0.697478 -0.005000 6 6 0 -1.917267 1.410721 -0.137788 7 6 0 0.634175 1.334764 -0.308594 8 6 0 0.634241 -1.334786 -0.308367 9 1 0 -1.923516 -2.499127 -0.135085 10 1 0 -4.055842 -1.242179 0.104226 11 1 0 -4.055903 1.241996 0.104018 12 1 0 -1.923639 2.499010 -0.135505 13 1 0 0.860181 1.745380 -1.313079 14 1 0 0.860268 -1.745561 -1.312782 15 16 0 1.723532 0.000055 0.149219 16 8 0 1.901185 0.000182 1.583557 17 8 0 2.893425 0.000012 -0.700229 18 1 0 0.718694 -2.208818 0.367143 19 1 0 0.718586 2.208916 0.366767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421790 0.000000 3 C 2.438831 1.391484 0.000000 4 C 2.792474 2.411298 1.403399 0.000000 5 C 2.411298 2.792474 2.430209 1.395110 0.000000 6 C 1.391484 2.438831 2.821560 2.430209 1.403399 7 C 1.492213 2.454025 3.751946 4.278537 3.818581 8 C 2.454025 1.492213 2.558281 3.818581 4.278536 9 H 3.430167 2.158644 1.088309 2.165747 3.415173 10 H 3.881887 3.396626 2.158866 1.089468 2.156997 11 H 3.396626 3.881887 3.416132 2.156997 1.089468 12 H 2.158644 3.430167 3.909855 3.415173 2.165747 13 H 2.165381 3.106808 4.365480 4.848716 4.317384 14 H 3.106809 2.165381 3.034390 4.317384 4.848717 15 S 2.576871 2.576871 3.915070 4.894522 4.894522 16 O 3.279493 3.279494 4.419643 5.311111 5.311110 17 O 3.709826 3.709826 5.044720 6.092138 6.092138 18 H 3.313817 2.168016 2.799895 4.140843 4.828023 19 H 2.168016 3.313818 4.506031 4.828023 4.140843 6 7 8 9 10 6 C 0.000000 7 C 2.558281 0.000000 8 C 3.751946 2.669550 0.000000 9 H 3.909855 4.612008 2.815642 0.000000 10 H 3.416132 5.367245 4.709107 2.486766 0.000000 11 H 2.158866 4.709107 5.367245 4.312801 2.484175 12 H 1.088309 2.815642 4.612008 4.998137 4.312801 13 H 3.034390 1.108456 3.247755 5.210805 5.924656 14 H 4.365482 3.247756 1.108456 3.115170 5.140958 15 S 3.915070 1.782622 1.782622 4.430316 5.911543 16 O 4.419641 2.639443 2.639443 4.881457 6.262432 17 O 5.044720 2.653141 2.653140 5.456007 7.105104 18 H 4.506030 3.608426 1.107871 2.705141 4.878495 19 H 2.799895 1.107871 3.608426 5.422013 5.896961 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140958 3.115172 0.000000 14 H 5.924657 5.210806 3.490941 0.000000 15 S 5.911542 4.430316 2.435128 2.435128 0.000000 16 O 6.262431 4.881454 3.538347 3.538348 1.445298 17 O 7.105104 5.456007 2.748814 2.748813 1.445756 18 H 5.896960 5.422012 4.298702 1.748370 2.436454 19 H 4.878495 2.705140 1.748370 4.298703 2.436454 16 17 18 19 16 O 0.000000 17 O 2.490023 0.000000 18 H 2.785251 3.278363 0.000000 19 H 2.785251 3.278363 4.417733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084422 0.6919778 0.6156535 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8810760851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987371153263E-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=1.26D-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= 36 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 6 -0.000109479 0.000004535 0.000518896 2 6 -0.000109477 -0.000004450 0.000518901 3 6 -0.000170490 0.000028341 -0.000113046 4 6 -0.000231777 -0.000010859 -0.000809851 5 6 -0.000231780 0.000010712 -0.000809868 6 6 -0.000170491 -0.000028368 -0.000113065 7 6 -0.000112189 0.000076660 0.000929356 8 6 -0.000112185 -0.000076505 0.000929357 9 1 -0.000013816 0.000002450 -0.000010303 10 1 -0.000013376 0.000003678 -0.000116546 11 1 -0.000013376 -0.000003699 -0.000116548 12 1 -0.000013817 -0.000002453 -0.000010306 13 1 -0.000018296 0.000055322 0.000117606 14 1 -0.000018294 -0.000055302 0.000117613 15 16 0.000403703 0.000000020 0.000140616 16 8 0.001776938 0.000000011 -0.000194953 17 8 -0.000805999 -0.000000113 -0.001206525 18 1 -0.000017901 0.000045065 0.000114328 19 1 -0.000017900 -0.000045048 0.000114338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776938 RMS 0.000406280 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 = 0.009527447 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.89596 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721421 0.710779 -0.247937 2 6 0 -0.721386 -0.710857 -0.247817 3 6 0 -1.919232 -1.410728 -0.138981 4 6 0 -3.121529 -0.697651 -0.014961 5 6 0 -3.121563 0.697494 -0.015078 6 6 0 -1.919302 1.410609 -0.139218 7 6 0 0.632667 1.335632 -0.296966 8 6 0 0.632733 -1.335651 -0.296739 9 1 0 -1.925508 -2.499024 -0.136633 10 1 0 -4.059592 -1.242208 0.087165 11 1 0 -4.059653 1.242022 0.086956 12 1 0 -1.925631 2.498905 -0.137054 13 1 0 0.857972 1.754770 -1.298197 14 1 0 0.858059 -1.754949 -1.297898 15 16 0 1.725206 0.000055 0.149808 16 8 0 1.917847 0.000182 1.582240 17 8 0 2.886253 0.000010 -0.711833 18 1 0 0.716146 -2.204412 0.385851 19 1 0 0.716038 2.204513 0.385476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421636 0.000000 3 C 2.438732 1.391582 0.000000 4 C 2.792574 2.411448 1.403345 0.000000 5 C 2.411448 2.792574 2.430134 1.395145 0.000000 6 C 1.391582 2.438732 2.821337 2.430134 1.403345 7 C 1.492112 2.454382 3.752285 4.278756 3.818498 8 C 2.454382 1.492112 2.557939 3.818498 4.278756 9 H 3.430022 2.158660 1.088317 2.165690 3.415120 10 H 3.881989 3.396788 2.158861 1.089466 2.157034 11 H 3.396788 3.881989 3.416069 2.157034 1.089466 12 H 2.158660 3.430022 3.909639 3.415120 2.165690 13 H 2.165050 3.110785 4.367725 4.847421 4.312879 14 H 3.110786 2.165051 3.029014 4.312879 4.847421 15 S 2.578626 2.578626 3.918627 4.899467 4.899467 16 O 3.289412 3.289412 4.435814 5.332291 5.332290 17 O 3.706171 3.706171 5.040936 6.088169 6.088169 18 H 3.311589 2.167658 2.801893 4.142309 4.828024 19 H 2.167658 3.311590 4.504405 4.828024 4.142310 6 7 8 9 10 6 C 0.000000 7 C 2.557939 0.000000 8 C 3.752285 2.671283 0.000000 9 H 3.909639 4.612435 2.814901 0.000000 10 H 3.416069 5.367505 4.708931 2.486762 0.000000 11 H 2.158861 4.708931 5.367505 4.312771 2.484230 12 H 1.088317 2.814901 4.612434 4.997929 4.312771 13 H 3.029014 1.108559 3.256433 5.214571 5.923136 14 H 4.367726 3.256433 1.108559 3.106514 5.134646 15 S 3.918627 1.782418 1.782418 4.433414 5.917012 16 O 4.435813 2.639418 2.639418 4.896114 6.285583 17 O 5.040936 2.652291 2.652291 5.452438 7.101146 18 H 4.504405 3.606261 1.107986 2.708897 4.880853 19 H 2.801893 1.107986 3.606261 5.419744 5.897077 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134647 3.106515 0.000000 14 H 5.923137 5.214573 3.509720 0.000000 15 S 5.917012 4.433413 2.434715 2.434715 0.000000 16 O 6.285582 4.896112 3.535369 3.535369 1.445328 17 O 7.101146 5.452438 2.745347 2.745347 1.445841 18 H 5.897076 5.419743 4.304795 1.748476 2.435897 19 H 4.880853 2.708897 1.748476 4.304795 2.435897 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 2.781306 3.282340 0.000000 19 H 2.781306 3.282340 4.408925 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098433 0.6908987 0.6146073 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8194100524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989436664981E-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=4.06D-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= 36 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 6 -0.000104246 0.000004991 0.000494532 2 6 -0.000104244 -0.000004910 0.000494537 3 6 -0.000158043 0.000027690 -0.000109661 4 6 -0.000210857 -0.000010732 -0.000774302 5 6 -0.000210860 0.000010592 -0.000774316 6 6 -0.000158043 -0.000027716 -0.000109675 7 6 -0.000106471 0.000072568 0.000894501 8 6 -0.000106467 -0.000072419 0.000894503 9 1 -0.000012785 0.000002398 -0.000009971 10 1 -0.000011123 0.000003650 -0.000111263 11 1 -0.000011123 -0.000003669 -0.000111265 12 1 -0.000012785 -0.000002400 -0.000009973 13 1 -0.000017448 0.000052528 0.000114834 14 1 -0.000017446 -0.000052509 0.000114841 15 16 0.000376366 0.000000020 0.000135098 16 8 0.001694860 0.000000011 -0.000206130 17 8 -0.000794780 -0.000000109 -0.001144691 18 1 -0.000017253 0.000044978 0.000109196 19 1 -0.000017252 -0.000044961 0.000109205 ------------------------------------------------------------------- Cartesian Forces: Max 0.001694860 RMS 0.000388692 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 = 0.010057425 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.14023 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722566 0.710704 -0.241517 2 6 0 -0.722531 -0.710780 -0.241397 3 6 0 -1.921198 -1.410619 -0.140429 4 6 0 -3.124364 -0.697669 -0.025025 5 6 0 -3.124398 0.697511 -0.025142 6 6 0 -1.921268 1.410500 -0.140667 7 6 0 0.631166 1.336483 -0.285276 8 6 0 0.631232 -1.336500 -0.285049 9 1 0 -1.927431 -2.498922 -0.138199 10 1 0 -4.063151 -1.242235 0.070145 11 1 0 -4.063212 1.242047 0.069936 12 1 0 -1.927554 2.498804 -0.138620 13 1 0 0.855804 1.764194 -1.283138 14 1 0 0.855892 -1.764370 -1.282838 15 16 0 1.726821 0.000055 0.150397 16 8 0 1.934455 0.000182 1.580765 17 8 0 2.878878 0.000009 -0.723361 18 1 0 0.713588 -2.199871 0.404654 19 1 0 0.713480 2.199975 0.404280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421484 0.000000 3 C 2.438637 1.391680 0.000000 4 C 2.792672 2.411595 1.403290 0.000000 5 C 2.411595 2.792672 2.430060 1.395180 0.000000 6 C 1.391680 2.438637 2.821119 2.430060 1.403290 7 C 1.492014 2.454732 3.752614 4.278962 3.818405 8 C 2.454732 1.492014 2.557598 3.818405 4.278961 9 H 3.429880 2.158677 1.088324 2.165634 3.415069 10 H 3.882089 3.396947 2.158855 1.089464 2.157070 11 H 3.396947 3.882089 3.416008 2.157070 1.089464 12 H 2.158677 3.429880 3.909428 3.415069 2.165634 13 H 2.164733 3.114781 4.370007 4.846169 4.308408 14 H 3.114782 2.164733 3.023651 4.308408 4.846170 15 S 2.580332 2.580332 3.922069 4.904242 4.904241 16 O 3.299290 3.299290 4.451846 5.353243 5.353243 17 O 3.702385 3.702385 5.036905 6.083859 6.083859 18 H 3.309308 2.167305 2.803949 4.143804 4.828010 19 H 2.167305 3.309308 4.502735 4.828011 4.143804 6 7 8 9 10 6 C 0.000000 7 C 2.557598 0.000000 8 C 3.752614 2.672984 0.000000 9 H 3.909428 4.612850 2.814169 0.000000 10 H 3.416008 5.367749 4.708745 2.486759 0.000000 11 H 2.158855 4.708745 5.367749 4.312741 2.484282 12 H 1.088324 2.814169 4.612850 4.997726 4.312741 13 H 3.023651 1.108660 3.265106 5.218376 5.921665 14 H 4.370008 3.265107 1.108660 3.097846 5.128369 15 S 3.922069 1.782220 1.782220 4.436410 5.922289 16 O 4.451845 2.639389 2.639389 4.910654 6.308475 17 O 5.036905 2.651469 2.651469 5.448640 7.096801 18 H 4.502735 3.603970 1.108098 2.712766 4.883257 19 H 2.803949 1.108098 3.603970 5.417410 5.897174 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128369 3.097847 0.000000 14 H 5.921665 5.218377 3.528564 0.000000 15 S 5.922288 4.436409 2.434312 2.434312 0.000000 16 O 6.308474 4.910653 3.532303 3.532303 1.445360 17 O 7.096801 5.448640 2.741993 2.741992 1.445921 18 H 5.897173 5.417409 4.310763 1.748582 2.435357 19 H 4.883257 2.712765 1.748582 4.310763 2.435357 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.777407 3.286392 0.000000 19 H 2.777407 3.286392 4.399846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111781 0.6898578 0.6135981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7598583418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991413039017E-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=1.26D-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= 36 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 6 -0.000099128 0.000005443 0.000470844 2 6 -0.000099126 -0.000005366 0.000470848 3 6 -0.000146140 0.000027057 -0.000106194 4 6 -0.000191078 -0.000010599 -0.000739498 5 6 -0.000191081 0.000010465 -0.000739510 6 6 -0.000146140 -0.000027081 -0.000106205 7 6 -0.000100877 0.000068550 0.000859892 8 6 -0.000100873 -0.000068407 0.000859896 9 1 -0.000011801 0.000002348 -0.000009633 10 1 -0.000009004 0.000003622 -0.000106105 11 1 -0.000009003 -0.000003641 -0.000106106 12 1 -0.000011801 -0.000002350 -0.000009635 13 1 -0.000016641 0.000049733 0.000112033 14 1 -0.000016639 -0.000049715 0.000112040 15 16 0.000350380 0.000000018 0.000129616 16 8 0.001614427 0.000000011 -0.000216089 17 8 -0.000782267 -0.000000105 -0.001084358 18 1 -0.000016605 0.000044839 0.000104077 19 1 -0.000016604 -0.000044823 0.000104086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614427 RMS 0.000371479 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 = 0.010627936 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.38451 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723697 0.710630 -0.235124 2 6 0 -0.723662 -0.710706 -0.235003 3 6 0 -1.923095 -1.410513 -0.141894 4 6 0 -3.127063 -0.697687 -0.035076 5 6 0 -3.127098 0.697527 -0.035194 6 6 0 -1.923164 1.410394 -0.142132 7 6 0 0.629672 1.337317 -0.273527 8 6 0 0.629738 -1.337332 -0.273300 9 1 0 -1.929283 -2.498824 -0.139780 10 1 0 -4.066520 -1.242262 0.053167 11 1 0 -4.066581 1.242070 0.052958 12 1 0 -1.929406 2.498705 -0.140201 13 1 0 0.853678 1.773646 -1.267902 14 1 0 0.853766 -1.773819 -1.267600 15 16 0 1.728377 0.000055 0.150986 16 8 0 1.951008 0.000182 1.579132 17 8 0 2.871300 0.000008 -0.734809 18 1 0 0.711021 -2.195193 0.423547 19 1 0 0.710913 2.195301 0.423174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421336 0.000000 3 C 2.438544 1.391776 0.000000 4 C 2.792767 2.411738 1.403236 0.000000 5 C 2.411738 2.792767 2.429988 1.395215 0.000000 6 C 1.391776 2.438544 2.820907 2.429988 1.403236 7 C 1.491918 2.455075 3.752934 4.279154 3.818305 8 C 2.455075 1.491918 2.557260 3.818305 4.279154 9 H 3.429741 2.158693 1.088331 2.165579 3.415020 10 H 3.882186 3.397101 2.158849 1.089462 2.157106 11 H 3.397101 3.882186 3.415948 2.157106 1.089462 12 H 2.158693 3.429741 3.909224 3.415020 2.165579 13 H 2.164427 3.118795 4.372325 4.844961 4.303972 14 H 3.118796 2.164427 3.018304 4.303972 4.844962 15 S 2.581988 2.581988 3.925395 4.908845 4.908845 16 O 3.309125 3.309125 4.467736 5.373965 5.373964 17 O 3.698469 3.698469 5.032628 6.079208 6.079208 18 H 3.306973 2.166958 2.806067 4.145328 4.827984 19 H 2.166958 3.306973 4.501021 4.827984 4.145329 6 7 8 9 10 6 C 0.000000 7 C 2.557260 0.000000 8 C 3.752934 2.674649 0.000000 9 H 3.909224 4.613254 2.813446 0.000000 10 H 3.415948 5.367977 4.708552 2.486757 0.000000 11 H 2.158849 4.708552 5.367977 4.312712 2.484333 12 H 1.088331 2.813446 4.613254 4.997529 4.312712 13 H 3.018304 1.108757 3.273770 5.222215 5.920243 14 H 4.372326 3.273770 1.108757 3.089170 5.122128 15 S 3.925395 1.782030 1.782030 4.439303 5.927373 16 O 4.467735 2.639356 2.639356 4.925073 6.331104 17 O 5.032628 2.650674 2.650674 5.444614 7.092073 18 H 4.501020 3.601550 1.108209 2.716750 4.885709 19 H 2.806067 1.108209 3.601550 5.415012 5.897254 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122128 3.089171 0.000000 14 H 5.920243 5.222216 3.547465 0.000000 15 S 5.927373 4.439303 2.433919 2.433919 0.000000 16 O 6.331103 4.925072 3.529151 3.529151 1.445394 17 O 7.092073 5.444614 2.738755 2.738755 1.445997 18 H 5.897253 5.415011 4.316600 1.748688 2.434835 19 H 4.885709 2.716749 1.748688 4.316600 2.434835 16 17 18 19 16 O 0.000000 17 O 2.490233 0.000000 18 H 2.773557 3.290518 0.000000 19 H 2.773557 3.290518 4.390494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124481 0.6888550 0.6126259 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7024211286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000215 0.000000 0.000354 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993302044071E-01 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=1.41D-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=3.84D-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= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-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 6 -0.000094138 0.000005910 0.000447814 2 6 -0.000094137 -0.000005836 0.000447819 3 6 -0.000134757 0.000026442 -0.000102661 4 6 -0.000172415 -0.000010444 -0.000705428 5 6 -0.000172416 0.000010316 -0.000705431 6 6 -0.000134757 -0.000026466 -0.000102662 7 6 -0.000095399 0.000064603 0.000825544 8 6 -0.000095396 -0.000064466 0.000825551 9 1 -0.000010864 0.000002299 -0.000009292 10 1 -0.000007013 0.000003594 -0.000101070 11 1 -0.000007013 -0.000003612 -0.000101068 12 1 -0.000010864 -0.000002301 -0.000009290 13 1 -0.000015874 0.000046940 0.000109203 14 1 -0.000015871 -0.000046924 0.000109211 15 16 0.000325714 0.000000017 0.000124172 16 8 0.001535641 0.000000016 -0.000224866 17 8 -0.000768526 -0.000000105 -0.001025502 18 1 -0.000015959 0.000044647 0.000098976 19 1 -0.000015956 -0.000044630 0.000098982 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535641 RMS 0.000354633 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 = 0.011244603 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.62879 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724813 0.710558 -0.228757 2 6 0 -0.724778 -0.710633 -0.228637 3 6 0 -1.924921 -1.410410 -0.143377 4 6 0 -3.129627 -0.697706 -0.045114 5 6 0 -3.129662 0.697544 -0.045232 6 6 0 -1.924991 1.410291 -0.143614 7 6 0 0.628185 1.338132 -0.261719 8 6 0 0.628251 -1.338146 -0.261492 9 1 0 -1.931064 -2.498728 -0.141376 10 1 0 -4.069700 -1.242288 0.036231 11 1 0 -4.069761 1.242093 0.036022 12 1 0 -1.931187 2.498609 -0.141797 13 1 0 0.851592 1.783121 -1.252491 14 1 0 0.851681 -1.783292 -1.252188 15 16 0 1.729873 0.000056 0.151576 16 8 0 1.967501 0.000183 1.577339 17 8 0 2.863522 0.000007 -0.746176 18 1 0 0.708445 -2.190378 0.442523 19 1 0 0.708338 2.190488 0.442150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421191 0.000000 3 C 2.438454 1.391870 0.000000 4 C 2.792859 2.411876 1.403182 0.000000 5 C 2.411876 2.792859 2.429918 1.395249 0.000000 6 C 1.391870 2.438454 2.820701 2.429918 1.403182 7 C 1.491825 2.455411 3.753245 4.279335 3.818198 8 C 2.455411 1.491825 2.556925 3.818198 4.279335 9 H 3.429606 2.158709 1.088337 2.165526 3.414972 10 H 3.882280 3.397251 2.158842 1.089460 2.157140 11 H 3.397251 3.882280 3.415889 2.157140 1.089460 12 H 2.158709 3.429606 3.909025 3.414972 2.165526 13 H 2.164134 3.122824 4.374678 4.843797 4.299574 14 H 3.122824 2.164134 3.012976 4.299574 4.843798 15 S 2.583593 2.583593 3.928605 4.913278 4.913278 16 O 3.318911 3.318912 4.483479 5.394453 5.394453 17 O 3.694422 3.694422 5.028104 6.074218 6.074219 18 H 3.304584 2.166617 2.808246 4.146886 4.827946 19 H 2.166617 3.304585 4.499263 4.827946 4.146886 6 7 8 9 10 6 C 0.000000 7 C 2.556925 0.000000 8 C 3.753245 2.676278 0.000000 9 H 3.909025 4.613647 2.812734 0.000000 10 H 3.415889 5.368191 4.708352 2.486755 0.000000 11 H 2.158842 4.708352 5.368191 4.312684 2.484381 12 H 1.088337 2.812734 4.613647 4.997337 4.312684 13 H 3.012976 1.108852 3.282418 5.226087 5.918870 14 H 4.374678 3.282418 1.108852 3.080490 5.115926 15 S 3.928604 1.781847 1.781847 4.442095 5.932265 16 O 4.483479 2.639321 2.639321 4.939367 6.353467 17 O 5.028105 2.649907 2.649907 5.440360 7.086962 18 H 4.499262 3.598998 1.108317 2.720851 4.888213 19 H 2.808246 1.108317 3.598998 5.412550 5.897319 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115926 3.080491 0.000000 14 H 5.918871 5.226088 3.566413 0.000000 15 S 5.932265 4.442094 2.433537 2.433537 0.000000 16 O 6.353467 4.939366 3.525912 3.525912 1.445430 17 O 7.086962 5.440360 2.735637 2.735637 1.446070 18 H 5.897318 5.412549 4.322297 1.748793 2.434330 19 H 4.888213 2.720850 1.748793 4.322298 2.434330 16 17 18 19 16 O 0.000000 17 O 2.490296 0.000000 18 H 2.769763 3.294715 0.000000 19 H 2.769763 3.294715 4.380866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136551 0.6878902 0.6116906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6470990053 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995105415579E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-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= 33 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 6 -0.000089249 0.000006314 0.000425421 2 6 -0.000089249 -0.000006247 0.000425419 3 6 -0.000123958 0.000025850 -0.000099043 4 6 -0.000154795 -0.000010339 -0.000672081 5 6 -0.000154797 0.000010218 -0.000672095 6 6 -0.000123958 -0.000025872 -0.000099048 7 6 -0.000090055 0.000060758 0.000791470 8 6 -0.000090053 -0.000060628 0.000791477 9 1 -0.000009970 0.000002251 -0.000008942 10 1 -0.000005148 0.000003568 -0.000096148 11 1 -0.000005149 -0.000003584 -0.000096152 12 1 -0.000009971 -0.000002253 -0.000008946 13 1 -0.000015142 0.000044153 0.000106343 14 1 -0.000015141 -0.000044132 0.000106348 15 16 0.000302357 0.000000018 0.000118755 16 8 0.001458502 0.000000009 -0.000232445 17 8 -0.000753603 -0.000000096 -0.000968127 18 1 -0.000015311 0.000044397 0.000093893 19 1 -0.000015310 -0.000044384 0.000093904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458502 RMS 0.000338147 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 = 0.011908527 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 15.87307 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725914 0.710488 -0.222416 2 6 0 -0.725879 -0.710562 -0.222296 3 6 0 -1.926677 -1.410310 -0.144875 4 6 0 -3.132056 -0.697724 -0.055139 5 6 0 -3.132091 0.697560 -0.055256 6 6 0 -1.926747 1.410191 -0.145113 7 6 0 0.626706 1.338928 -0.249856 8 6 0 0.626772 -1.338939 -0.249628 9 1 0 -1.932774 -2.498636 -0.142986 10 1 0 -4.072692 -1.242313 0.019336 11 1 0 -4.072754 1.242115 0.019127 12 1 0 -1.932898 2.498516 -0.143408 13 1 0 0.849547 1.792615 -1.236905 14 1 0 0.849636 -1.792783 -1.236601 15 16 0 1.731311 0.000056 0.152164 16 8 0 1.983932 0.000183 1.575386 17 8 0 2.855543 0.000006 -0.757459 18 1 0 0.705863 -2.185424 0.461576 19 1 0 0.705756 2.185537 0.461205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.438367 1.391962 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391962 2.438367 2.820501 2.429850 1.403129 7 C 1.491734 2.455739 3.753545 4.279505 3.818085 8 C 2.455739 1.491734 2.556594 3.818085 4.279505 9 H 3.429475 2.158725 1.088344 2.165474 3.414926 10 H 3.882371 3.397397 2.158835 1.089459 2.157175 11 H 3.397397 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429475 3.908832 3.414926 2.165474 13 H 2.163854 3.126866 4.377063 4.842677 4.295216 14 H 3.126866 2.163854 3.007668 4.295216 4.842678 15 S 2.585146 2.585146 3.931697 4.917541 4.917541 16 O 3.328647 3.328647 4.499072 5.414704 5.414704 17 O 3.690243 3.690243 5.023334 6.068890 6.068890 18 H 3.302141 2.166284 2.810490 4.148478 4.827898 19 H 2.166284 3.302142 4.497461 4.827899 4.148478 6 7 8 9 10 6 C 0.000000 7 C 2.556594 0.000000 8 C 3.753545 2.677868 0.000000 9 H 3.908832 4.614028 2.812036 0.000000 10 H 3.415831 5.368390 4.708147 2.486754 0.000000 11 H 2.158835 4.708147 5.368390 4.312657 2.484428 12 H 1.088344 2.812036 4.614028 4.997151 4.312657 13 H 3.007668 1.108944 3.291045 5.229990 5.917547 14 H 4.377064 3.291045 1.108944 3.071812 5.109766 15 S 3.931697 1.781671 1.781671 4.444782 5.936967 16 O 4.499072 2.639282 2.639282 4.953533 6.375562 17 O 5.023334 2.649168 2.649168 5.435878 7.081470 18 H 4.497461 3.596312 1.108424 2.725070 4.890770 19 H 2.810490 1.108424 3.596312 5.410024 5.897370 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109766 3.071812 0.000000 14 H 5.917548 5.229991 3.585397 0.000000 15 S 5.936967 4.444782 2.433164 2.433164 0.000000 16 O 6.375561 4.953532 3.522588 3.522588 1.445468 17 O 7.081470 5.435879 2.732642 2.732642 1.446137 18 H 5.897369 5.410024 4.327849 1.748898 2.433844 19 H 4.890770 2.725069 1.748898 4.327849 2.433844 16 17 18 19 16 O 0.000000 17 O 2.490356 0.000000 18 H 2.766028 3.298981 0.000000 19 H 2.766027 3.298981 4.370961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148007 0.6869633 0.6107919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5938919973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996824852417E-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=1.42D-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= 34 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 6 -0.000084483 0.000006712 0.000403633 2 6 -0.000084481 -0.000006645 0.000403637 3 6 -0.000113674 0.000025276 -0.000095369 4 6 -0.000138211 -0.000010232 -0.000639454 5 6 -0.000138213 0.000010117 -0.000639460 6 6 -0.000113673 -0.000025297 -0.000095378 7 6 -0.000084834 0.000057014 0.000757679 8 6 -0.000084830 -0.000056887 0.000757681 9 1 -0.000009125 0.000002205 -0.000008595 10 1 -0.000003404 0.000003541 -0.000091349 11 1 -0.000003403 -0.000003558 -0.000091349 12 1 -0.000009125 -0.000002207 -0.000008595 13 1 -0.000014472 0.000041366 0.000103455 14 1 -0.000014469 -0.000041350 0.000103460 15 16 0.000280247 0.000000016 0.000113364 16 8 0.001383009 0.000000006 -0.000238820 17 8 -0.000737527 -0.000000091 -0.000912229 18 1 -0.000014667 0.000044095 0.000088842 19 1 -0.000014664 -0.000044081 0.000088848 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383009 RMS 0.000322012 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 = 0.012625501 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.11735 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726998 0.710420 -0.216100 2 6 0 -0.726963 -0.710492 -0.215980 3 6 0 -1.928362 -1.410214 -0.146388 4 6 0 -3.134350 -0.697742 -0.065149 5 6 0 -3.134384 0.697576 -0.065267 6 6 0 -1.928432 1.410094 -0.146626 7 6 0 0.625235 1.339703 -0.237937 8 6 0 0.625301 -1.339712 -0.237710 9 1 0 -1.934413 -2.498546 -0.144610 10 1 0 -4.075498 -1.242337 0.002482 11 1 0 -4.075559 1.242136 0.002273 12 1 0 -1.934536 2.498426 -0.145032 13 1 0 0.847540 1.802121 -1.221148 14 1 0 0.847629 -1.802287 -1.220842 15 16 0 1.732689 0.000056 0.152752 16 8 0 2.000297 0.000183 1.573273 17 8 0 2.847366 0.000005 -0.768657 18 1 0 0.703276 -2.180330 0.480701 19 1 0 0.703168 2.180446 0.480331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420912 0.000000 3 C 2.438283 1.392053 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392053 2.438283 2.820308 2.429784 1.403076 7 C 1.491646 2.456058 3.753835 4.279663 3.817968 8 C 2.456058 1.491646 2.556268 3.817968 4.279663 9 H 3.429347 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397538 2.158828 1.089457 2.157208 11 H 3.397538 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429347 3.908645 3.414882 2.165423 13 H 2.163586 3.130919 4.379479 4.841601 4.290898 14 H 3.130919 2.163586 3.002383 4.290898 4.841601 15 S 2.586645 2.586645 3.934672 4.921633 4.921633 16 O 3.338328 3.338328 4.514512 5.434715 5.434715 17 O 3.685931 3.685931 5.018318 6.063225 6.063225 18 H 3.299644 2.165957 2.812799 4.150107 4.827842 19 H 2.165957 3.299644 4.495617 4.827842 4.150107 6 7 8 9 10 6 C 0.000000 7 C 2.556268 0.000000 8 C 3.753835 2.679415 0.000000 9 H 3.908645 4.614397 2.811352 0.000000 10 H 3.415774 5.368577 4.707938 2.486753 0.000000 11 H 2.158828 4.707938 5.368577 4.312630 2.484473 12 H 1.088350 2.811352 4.614397 4.996971 4.312630 13 H 3.002383 1.109033 3.299645 5.233921 5.916274 14 H 4.379480 3.299645 1.109033 3.063138 5.103650 15 S 3.934672 1.781502 1.781502 4.447367 5.941478 16 O 4.514511 2.639241 2.639241 4.967566 6.397384 17 O 5.018318 2.648456 2.648456 5.431169 7.075599 18 H 4.495616 3.593489 1.108527 2.729410 4.893383 19 H 2.812799 1.108527 3.593489 5.407435 5.897409 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103650 3.063138 0.000000 14 H 5.916274 5.233922 3.604408 0.000000 15 S 5.941477 4.447367 2.432803 2.432803 0.000000 16 O 6.397384 4.967565 3.519179 3.519179 1.445508 17 O 7.075600 5.431169 2.729775 2.729775 1.446201 18 H 5.897408 5.407434 4.333246 1.749001 2.433377 19 H 4.893383 2.729409 1.749001 4.333246 2.433377 16 17 18 19 16 O 0.000000 17 O 2.490413 0.000000 18 H 2.762357 3.303313 0.000000 19 H 2.762356 3.303313 4.360776 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158865 0.6860742 0.6099297 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5428003831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000196 0.000000 0.000372 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998462014418E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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= 32 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 6 -0.000079889 0.000007177 0.000382468 2 6 -0.000079888 -0.000007116 0.000382472 3 6 -0.000103833 0.000024722 -0.000091663 4 6 -0.000122676 -0.000010055 -0.000607511 5 6 -0.000122677 0.000009947 -0.000607513 6 6 -0.000103832 -0.000024742 -0.000091657 7 6 -0.000079726 0.000053337 0.000724167 8 6 -0.000079723 -0.000053218 0.000724174 9 1 -0.000008323 0.000002162 -0.000008243 10 1 -0.000001775 0.000003516 -0.000086665 11 1 -0.000001774 -0.000003531 -0.000086664 12 1 -0.000008323 -0.000002164 -0.000008242 13 1 -0.000013814 0.000038602 0.000100539 14 1 -0.000013812 -0.000038585 0.000100545 15 16 0.000259295 0.000000014 0.000108027 16 8 0.001309157 0.000000012 -0.000244085 17 8 -0.000720342 -0.000000091 -0.000857782 18 1 -0.000014024 0.000043736 0.000083812 19 1 -0.000014021 -0.000043722 0.000083820 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309157 RMS 0.000306220 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 = 0.013405909 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.36163 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728066 0.710354 -0.209809 2 6 0 -0.728031 -0.710425 -0.209688 3 6 0 -1.929975 -1.410121 -0.147915 4 6 0 -3.136509 -0.697760 -0.075145 5 6 0 -3.136543 0.697592 -0.075263 6 6 0 -1.930044 1.410000 -0.148153 7 6 0 0.623772 1.340456 -0.225966 8 6 0 0.623838 -1.340463 -0.225739 9 1 0 -1.935980 -2.498459 -0.146246 10 1 0 -4.078117 -1.242360 -0.014331 11 1 0 -4.078178 1.242156 -0.014540 12 1 0 -1.936103 2.498339 -0.146668 13 1 0 0.845571 1.811636 -1.205220 14 1 0 0.845661 -1.811799 -1.204912 15 16 0 1.734009 0.000056 0.153338 16 8 0 2.016595 0.000183 1.570998 17 8 0 2.838991 0.000004 -0.779767 18 1 0 0.700684 -2.175095 0.499892 19 1 0 0.700577 2.175215 0.499523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438202 1.392142 0.000000 4 C 2.793119 2.412266 1.403025 0.000000 5 C 2.412266 2.793119 2.429720 1.395352 0.000000 6 C 1.392142 2.438202 2.820121 2.429720 1.403025 7 C 1.491561 2.456369 3.754115 4.279811 3.817847 8 C 2.456369 1.491561 2.555948 3.817847 4.279811 9 H 3.429224 2.158756 1.088356 2.165374 3.414840 10 H 3.882543 3.397675 2.158820 1.089455 2.157240 11 H 3.397675 3.882543 3.415719 2.157240 1.089455 12 H 2.158756 3.429224 3.908464 3.414840 2.165374 13 H 2.163331 3.134980 4.381925 4.840568 4.286623 14 H 3.134981 2.163331 2.997122 4.286623 4.840568 15 S 2.588090 2.588090 3.937528 4.925555 4.925555 16 O 3.347951 3.347951 4.529793 5.454483 5.454483 17 O 3.681486 3.681486 5.013055 6.057224 6.057224 18 H 3.297092 2.165638 2.815174 4.151775 4.827779 19 H 2.165638 3.297093 4.493730 4.827779 4.151775 6 7 8 9 10 6 C 0.000000 7 C 2.555948 0.000000 8 C 3.754115 2.680919 0.000000 9 H 3.908464 4.614753 2.810683 0.000000 10 H 3.415719 5.368751 4.707727 2.486753 0.000000 11 H 2.158820 4.707727 5.368750 4.312605 2.484515 12 H 1.088356 2.810683 4.614753 4.996797 4.312605 13 H 2.997122 1.109118 3.308214 5.237878 5.915050 14 H 4.381925 3.308214 1.109118 3.054472 5.097581 15 S 3.937528 1.781339 1.781339 4.449847 5.945798 16 O 4.529793 2.639198 2.639198 4.981464 6.418932 17 O 5.013055 2.647773 2.647773 5.426233 7.069352 18 H 4.493729 3.590527 1.108628 2.733872 4.896056 19 H 2.815174 1.108628 3.590527 5.404783 5.897438 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097581 3.054473 0.000000 14 H 5.915050 5.237879 3.623435 0.000000 15 S 5.945798 4.449847 2.432452 2.432452 0.000000 16 O 6.418932 4.981463 3.515685 3.515685 1.445549 17 O 7.069352 5.426233 2.727039 2.727039 1.446261 18 H 5.897438 5.404782 4.338482 1.749102 2.432929 19 H 4.896056 2.733871 1.749102 4.338482 2.432929 16 17 18 19 16 O 0.000000 17 O 2.490467 0.000000 18 H 2.758754 3.307709 0.000000 19 H 2.758754 3.307709 4.350310 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169140 0.6852227 0.6091040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4938230549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100001851851 A.U. after 13 cycles NFock= 12 Conv=0.44D-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= 32 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-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 6 -0.000075386 0.000007529 0.000361874 2 6 -0.000075386 -0.000007471 0.000361872 3 6 -0.000094599 0.000024191 -0.000087871 4 6 -0.000108061 -0.000009973 -0.000576253 5 6 -0.000108062 0.000009870 -0.000576262 6 6 -0.000094599 -0.000024210 -0.000087876 7 6 -0.000074755 0.000049802 0.000690945 8 6 -0.000074753 -0.000049688 0.000690950 9 1 -0.000007563 0.000002120 -0.000007885 10 1 -0.000000259 0.000003491 -0.000082094 11 1 -0.000000259 -0.000003505 -0.000082097 12 1 -0.000007563 -0.000002122 -0.000007889 13 1 -0.000013183 0.000035845 0.000097591 14 1 -0.000013182 -0.000035828 0.000097597 15 16 0.000239565 0.000000015 0.000102771 16 8 0.001236917 0.000000001 -0.000248236 17 8 -0.000702106 -0.000000080 -0.000804782 18 1 -0.000013383 0.000043319 0.000078819 19 1 -0.000013381 -0.000043307 0.000078827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236917 RMS 0.000290763 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 = 0.014247997 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.60591 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729116 0.710290 -0.203541 2 6 0 -0.729081 -0.710360 -0.203420 3 6 0 -1.931516 -1.410031 -0.149456 4 6 0 -3.138534 -0.697777 -0.085128 5 6 0 -3.138568 0.697608 -0.085245 6 6 0 -1.931585 1.409910 -0.149694 7 6 0 0.622317 1.341185 -0.213945 8 6 0 0.622383 -1.341191 -0.213717 9 1 0 -1.937474 -2.498375 -0.147894 10 1 0 -4.080552 -1.242381 -0.031105 11 1 0 -4.080613 1.242175 -0.031314 12 1 0 -1.937597 2.498255 -0.148316 13 1 0 0.843640 1.821154 -1.189122 14 1 0 0.843730 -1.821314 -1.188813 15 16 0 1.735269 0.000056 0.153923 16 8 0 2.032820 0.000183 1.568561 17 8 0 2.830419 0.000003 -0.790786 18 1 0 0.698089 -2.169720 0.519142 19 1 0 0.697982 2.169842 0.518774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438124 1.392228 0.000000 4 C 2.793200 2.412387 1.402974 0.000000 5 C 2.412387 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438124 2.819941 2.429658 1.402974 7 C 1.491479 2.456670 3.754385 4.279949 3.817724 8 C 2.456670 1.491479 2.555635 3.817724 4.279949 9 H 3.429104 2.158771 1.088362 2.165326 3.414800 10 H 3.882625 3.397807 2.158812 1.089454 2.157272 11 H 3.397807 3.882625 3.415665 2.157272 1.089454 12 H 2.158771 3.429104 3.908290 3.414800 2.165326 13 H 2.163089 3.139048 4.384398 4.839579 4.282392 14 H 3.139049 2.163089 2.991890 4.282392 4.839579 15 S 2.589480 2.589480 3.940266 4.929307 4.929307 16 O 3.357513 3.357513 4.544914 5.474006 5.474006 17 O 3.676909 3.676909 5.007546 6.050888 6.050888 18 H 3.294487 2.165327 2.817618 4.153484 4.827711 19 H 2.165327 3.294487 4.491801 4.827711 4.153484 6 7 8 9 10 6 C 0.000000 7 C 2.555635 0.000000 8 C 3.754385 2.682376 0.000000 9 H 3.908290 4.615097 2.810032 0.000000 10 H 3.415665 5.368913 4.707516 2.486753 0.000000 11 H 2.158812 4.707516 5.368912 4.312580 2.484556 12 H 1.088362 2.810032 4.615097 4.996630 4.312580 13 H 2.991890 1.109200 3.316745 5.241859 5.913875 14 H 4.384398 3.316745 1.109200 3.045820 5.091561 15 S 3.940265 1.781184 1.781184 4.452224 5.949929 16 O 4.544914 2.639154 2.639154 4.995223 6.440203 17 O 5.007546 2.647117 2.647117 5.421071 7.062729 18 H 4.491801 3.587424 1.108726 2.738457 4.898789 19 H 2.817618 1.108726 3.587424 5.402067 5.897459 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091561 3.045820 0.000000 14 H 5.913875 5.241859 3.642468 0.000000 15 S 5.949929 4.452223 2.432113 2.432113 0.000000 16 O 6.440203 4.995222 3.512108 3.512108 1.445592 17 O 7.062729 5.421071 2.724437 2.724437 1.446316 18 H 5.897459 5.402067 4.343550 1.749202 2.432499 19 H 4.898789 2.738456 1.749202 4.343550 2.432499 16 17 18 19 16 O 0.000000 17 O 2.490518 0.000000 18 H 2.755225 3.312165 0.000000 19 H 2.755225 3.312165 4.339562 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178849 0.6844087 0.6083147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4469603292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100149593727 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=1.42D-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=2.32D-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 6 -0.000071047 0.000007941 0.000341853 2 6 -0.000071045 -0.000007886 0.000341859 3 6 -0.000085796 0.000023680 -0.000084068 4 6 -0.000094428 -0.000009827 -0.000545665 5 6 -0.000094429 0.000009730 -0.000545669 6 6 -0.000085795 -0.000023698 -0.000084070 7 6 -0.000069898 0.000046355 0.000658015 8 6 -0.000069895 -0.000046245 0.000658020 9 1 -0.000006847 0.000002080 -0.000007531 10 1 0.000001153 0.000003468 -0.000077628 11 1 0.000001154 -0.000003481 -0.000077627 12 1 -0.000006847 -0.000002081 -0.000007531 13 1 -0.000012588 0.000033110 0.000094618 14 1 -0.000012586 -0.000033095 0.000094623 15 16 0.000220907 0.000000013 0.000097571 16 8 0.001166293 0.000000004 -0.000251279 17 8 -0.000682818 -0.000000078 -0.000753218 18 1 -0.000012745 0.000042846 0.000073860 19 1 -0.000012743 -0.000042834 0.000073867 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166293 RMS 0.000275630 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 = 0.015164153 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 16.85018 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730149 0.710228 -0.197295 2 6 0 -0.730114 -0.710297 -0.197175 3 6 0 -1.932983 -1.409944 -0.151009 4 6 0 -3.140424 -0.697794 -0.095096 5 6 0 -3.140459 0.697623 -0.095213 6 6 0 -1.933053 1.409823 -0.151248 7 6 0 0.620871 1.341891 -0.201874 8 6 0 0.620938 -1.341894 -0.201647 9 1 0 -1.938896 -2.498295 -0.149553 10 1 0 -4.082802 -1.242402 -0.047839 11 1 0 -4.082863 1.242193 -0.048049 12 1 0 -1.939019 2.498174 -0.149975 13 1 0 0.841744 1.830670 -1.172858 14 1 0 0.841835 -1.830827 -1.172547 15 16 0 1.736471 0.000056 0.154507 16 8 0 2.048972 0.000183 1.565962 17 8 0 2.821652 0.000002 -0.801713 18 1 0 0.695493 -2.164203 0.538445 19 1 0 0.695386 2.164329 0.538078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420526 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793277 2.412503 1.402925 0.000000 5 C 2.412503 2.793277 2.429599 1.395417 0.000000 6 C 1.392312 2.438049 2.819767 2.429599 1.402925 7 C 1.491400 2.456961 3.754645 4.280077 3.817599 8 C 2.456961 1.491400 2.555329 3.817599 4.280077 9 H 3.428989 2.158786 1.088368 2.165280 3.414762 10 H 3.882703 3.397934 2.158804 1.089453 2.157303 11 H 3.397934 3.882703 3.415613 2.157303 1.089453 12 H 2.158786 3.428989 3.908123 3.414762 2.165280 13 H 2.162859 3.143121 4.386897 4.838633 4.278206 14 H 3.143121 2.162859 2.986687 4.278207 4.838633 15 S 2.590815 2.590815 3.942884 4.932889 4.932889 16 O 3.367009 3.367009 4.559870 5.493279 5.493279 17 O 3.672197 3.672197 5.001792 6.044219 6.044219 18 H 3.291826 2.165025 2.820131 4.155236 4.827639 19 H 2.165025 3.291827 4.489832 4.827639 4.155236 6 7 8 9 10 6 C 0.000000 7 C 2.555329 0.000000 8 C 3.754645 2.683785 0.000000 9 H 3.908123 4.615427 2.809399 0.000000 10 H 3.415613 5.369063 4.707305 2.486754 0.000000 11 H 2.158804 4.707305 5.369063 4.312557 2.484595 12 H 1.088368 2.809399 4.615427 4.996469 4.312557 13 H 2.986687 1.109279 3.325232 5.245860 5.912748 14 H 4.386897 3.325232 1.109279 3.037185 5.085593 15 S 3.942884 1.781036 1.781036 4.454495 5.953871 16 O 4.559870 2.639109 2.639109 5.008840 6.461194 17 O 5.001792 2.646490 2.646490 5.415682 7.055734 18 H 4.489832 3.584178 1.108822 2.743166 4.901586 19 H 2.820131 1.108822 3.584178 5.399290 5.897474 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085593 3.037185 0.000000 14 H 5.912749 5.245860 3.661497 0.000000 15 S 5.953871 4.454495 2.431785 2.431785 0.000000 16 O 6.461193 5.008839 3.508449 3.508449 1.445636 17 O 7.055734 5.415682 2.721972 2.721971 1.446366 18 H 5.897473 5.399290 4.348443 1.749300 2.432090 19 H 4.901586 2.743166 1.749300 4.348443 2.432090 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.751775 3.316679 0.000000 19 H 2.751775 3.316679 4.328532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188007 0.6836321 0.6075615 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4022116340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100289579540 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=4.25D-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=6.41D-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 6 -0.000066837 0.000008319 0.000322378 2 6 -0.000066837 -0.000008267 0.000322380 3 6 -0.000077498 0.000023190 -0.000080230 4 6 -0.000081698 -0.000009702 -0.000515725 5 6 -0.000081699 0.000009611 -0.000515730 6 6 -0.000077496 -0.000023208 -0.000080228 7 6 -0.000065168 0.000043034 0.000625378 8 6 -0.000065165 -0.000042932 0.000625384 9 1 -0.000006171 0.000002041 -0.000007172 10 1 0.000002461 0.000003445 -0.000073261 11 1 0.000002461 -0.000003458 -0.000073262 12 1 -0.000006171 -0.000002042 -0.000007172 13 1 -0.000012020 0.000030395 0.000091614 14 1 -0.000012019 -0.000030379 0.000091619 15 16 0.000203351 0.000000013 0.000092446 16 8 0.001097257 0.000000004 -0.000253237 17 8 -0.000662531 -0.000000075 -0.000703070 18 1 -0.000012111 0.000042314 0.000068939 19 1 -0.000012109 -0.000042303 0.000068947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097257 RMS 0.000260811 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 = 0.016162226 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.09446 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731163 0.710169 -0.191071 2 6 0 -0.731128 -0.710237 -0.190951 3 6 0 -1.934378 -1.409861 -0.152574 4 6 0 -3.142181 -0.697811 -0.105049 5 6 0 -3.142215 0.697638 -0.105167 6 6 0 -1.934447 1.409740 -0.152813 7 6 0 0.619435 1.342571 -0.189757 8 6 0 0.619501 -1.342572 -0.189529 9 1 0 -1.940245 -2.498218 -0.151222 10 1 0 -4.084869 -1.242423 -0.064535 11 1 0 -4.084930 1.242210 -0.064745 12 1 0 -1.940368 2.498096 -0.151644 13 1 0 0.839884 1.840178 -1.156428 14 1 0 0.839975 -1.840333 -1.156116 15 16 0 1.737613 0.000056 0.155089 16 8 0 2.065046 0.000183 1.563201 17 8 0 2.812691 0.000000 -0.812547 18 1 0 0.692896 -2.158544 0.557796 19 1 0 0.692789 2.158673 0.557430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420406 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429542 1.395449 0.000000 6 C 1.392393 2.437977 2.819601 2.429542 1.402876 7 C 1.491324 2.457242 3.754893 4.280197 3.817474 8 C 2.457242 1.491324 2.555032 3.817474 4.280197 9 H 3.428879 2.158800 1.088373 2.165236 3.414725 10 H 3.882778 3.398056 2.158796 1.089451 2.157332 11 H 3.398056 3.882778 3.415563 2.157332 1.089451 12 H 2.158800 3.428879 3.907962 3.414725 2.165236 13 H 2.162643 3.147196 4.389420 4.837730 4.274069 14 H 3.147196 2.162643 2.981516 4.274069 4.837730 15 S 2.592092 2.592092 3.945382 4.936302 4.936302 16 O 3.376438 3.376438 4.574659 5.512301 5.512301 17 O 3.667352 3.667352 4.995792 6.037217 6.037217 18 H 3.289112 2.164731 2.822715 4.157032 4.827564 19 H 2.164731 3.289112 4.487822 4.827564 4.157032 6 7 8 9 10 6 C 0.000000 7 C 2.555032 0.000000 8 C 3.754893 2.685143 0.000000 9 H 3.907962 4.615745 2.808787 0.000000 10 H 3.415563 5.369203 4.707096 2.486755 0.000000 11 H 2.158796 4.707096 5.369203 4.312534 2.484633 12 H 1.088373 2.808787 4.615745 4.996314 4.312534 13 H 2.981516 1.109354 3.333671 5.249880 5.911671 14 H 4.389420 3.333671 1.109354 3.028572 5.079679 15 S 3.945382 1.780895 1.780895 4.456662 5.957624 16 O 4.574658 2.639063 2.639064 5.022311 6.481902 17 O 4.995792 2.645890 2.645890 5.410069 7.048366 18 H 4.487822 3.580787 1.108914 2.748002 4.904448 19 H 2.822715 1.108914 3.580787 5.396451 5.897483 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079679 3.028572 0.000000 14 H 5.911671 5.249880 3.680511 0.000000 15 S 5.957624 4.456662 2.431469 2.431469 0.000000 16 O 6.481901 5.022311 3.504709 3.504709 1.445681 17 O 7.048366 5.410069 2.719646 2.719646 1.446413 18 H 5.897483 5.396451 4.353154 1.749396 2.431700 19 H 4.904448 2.748001 1.749396 4.353154 2.431700 16 17 18 19 16 O 0.000000 17 O 2.490612 0.000000 18 H 2.748407 3.321248 0.000000 19 H 2.748407 3.321248 4.317218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196628 0.6828928 0.6068444 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3595756848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100421956726 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=1.42D-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=9.82D-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=7.85D-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 6 -0.000062772 0.000008687 0.000303420 2 6 -0.000062771 -0.000008639 0.000303424 3 6 -0.000069672 0.000022723 -0.000076361 4 6 -0.000069855 -0.000009575 -0.000486414 5 6 -0.000069856 0.000009490 -0.000486415 6 6 -0.000069671 -0.000022739 -0.000076360 7 6 -0.000060555 0.000039838 0.000593034 8 6 -0.000060553 -0.000039740 0.000593039 9 1 -0.000005536 0.000002003 -0.000006812 10 1 0.000003669 0.000003423 -0.000068996 11 1 0.000003670 -0.000003435 -0.000068995 12 1 -0.000005536 -0.000002005 -0.000006812 13 1 -0.000011481 0.000027702 0.000088582 14 1 -0.000011480 -0.000027688 0.000088587 15 16 0.000186858 0.000000012 0.000087396 16 8 0.001029785 0.000000002 -0.000254139 17 8 -0.000641285 -0.000000070 -0.000654305 18 1 -0.000011480 0.000041724 0.000064061 19 1 -0.000011478 -0.000041714 0.000064067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029785 RMS 0.000246296 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 = 0.017255472 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.33874 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732158 0.710111 -0.184868 2 6 0 -0.732123 -0.710179 -0.184748 3 6 0 -1.935698 -1.409782 -0.154151 4 6 0 -3.143804 -0.697827 -0.114988 5 6 0 -3.143838 0.697653 -0.115106 6 6 0 -1.935768 1.409660 -0.154389 7 6 0 0.618008 1.343224 -0.177594 8 6 0 0.618074 -1.343224 -0.177367 9 1 0 -1.941521 -2.498144 -0.152900 10 1 0 -4.086754 -1.242442 -0.081193 11 1 0 -4.086815 1.242226 -0.081403 12 1 0 -1.941644 2.498022 -0.153322 13 1 0 0.838059 1.849674 -1.139837 14 1 0 0.838150 -1.849825 -1.139523 15 16 0 1.738697 0.000056 0.155668 16 8 0 2.081040 0.000184 1.560277 17 8 0 2.803538 -0.000001 -0.823283 18 1 0 0.690300 -2.152744 0.577186 19 1 0 0.690194 2.152876 0.576822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412721 1.402830 0.000000 5 C 2.412721 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819442 2.429487 1.402830 7 C 1.491252 2.457513 3.755131 4.280308 3.817349 8 C 2.457513 1.491252 2.554745 3.817349 4.280308 9 H 3.428773 2.158814 1.088378 2.165193 3.414690 10 H 3.882850 3.398172 2.158788 1.089450 2.157361 11 H 3.398172 3.882850 3.415515 2.157361 1.089450 12 H 2.158814 3.428773 3.907808 3.414690 2.165193 13 H 2.162440 3.151271 4.391965 4.836869 4.269980 14 H 3.151271 2.162440 2.976379 4.269980 4.836869 15 S 2.593311 2.593311 3.947760 4.939545 4.939545 16 O 3.385795 3.385796 4.589276 5.531069 5.531069 17 O 3.662373 3.662373 4.989547 6.029885 6.029885 18 H 3.286344 2.164446 2.825370 4.158875 4.827489 19 H 2.164446 3.286344 4.485773 4.827489 4.158875 6 7 8 9 10 6 C 0.000000 7 C 2.554745 0.000000 8 C 3.755131 2.686449 0.000000 9 H 3.907808 4.616049 2.808196 0.000000 10 H 3.415515 5.369333 4.706889 2.486756 0.000000 11 H 2.158788 4.706889 5.369333 4.312513 2.484668 12 H 1.088378 2.808196 4.616049 4.996166 4.312513 13 H 2.976379 1.109425 3.342056 5.253915 5.910641 14 H 4.391965 3.342056 1.109425 3.019985 5.073820 15 S 3.947760 1.780761 1.780761 4.458723 5.961189 16 O 4.589276 2.639019 2.639019 5.035634 6.502324 17 O 4.989547 2.645318 2.645318 5.404231 7.040630 18 H 4.485773 3.577250 1.109004 2.752963 4.907378 19 H 2.825370 1.109004 3.577250 5.393552 5.897490 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073820 3.019985 0.000000 14 H 5.910641 5.253915 3.699499 0.000000 15 S 5.961189 4.458723 2.431165 2.431165 0.000000 16 O 6.502324 5.035634 3.500890 3.500890 1.445727 17 O 7.040630 5.404231 2.717463 2.717463 1.446455 18 H 5.897490 5.393551 4.357677 1.749489 2.431329 19 H 4.907378 2.752963 1.749489 4.357677 2.431329 16 17 18 19 16 O 0.000000 17 O 2.490655 0.000000 18 H 2.745127 3.325867 0.000000 19 H 2.745127 3.325867 4.305620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204727 0.6821908 0.6061634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3190516173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100546867428 A.U. after 12 cycles NFock= 11 Conv=0.95D-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=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-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 6 -0.000058860 0.000009068 0.000284961 2 6 -0.000058860 -0.000009022 0.000284963 3 6 -0.000062291 0.000022279 -0.000072472 4 6 -0.000058880 -0.000009428 -0.000457704 5 6 -0.000058881 0.000009348 -0.000457708 6 6 -0.000062289 -0.000022294 -0.000072468 7 6 -0.000056058 0.000036762 0.000560982 8 6 -0.000056056 -0.000036670 0.000560987 9 1 -0.000004941 0.000001968 -0.000006453 10 1 0.000004783 0.000003403 -0.000064827 11 1 0.000004783 -0.000003413 -0.000064827 12 1 -0.000004940 -0.000001969 -0.000006453 13 1 -0.000010969 0.000025037 0.000085522 14 1 -0.000010968 -0.000025023 0.000085526 15 16 0.000171394 0.000000011 0.000082420 16 8 0.000963854 0.000000002 -0.000254011 17 8 -0.000619116 -0.000000067 -0.000606894 18 1 -0.000010854 0.000041075 0.000059225 19 1 -0.000010852 -0.000041066 0.000059232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963854 RMS 0.000232074 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 = 0.018465248 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.58302 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733133 0.710057 -0.178684 2 6 0 -0.733098 -0.710123 -0.178564 3 6 0 -1.936945 -1.409706 -0.155737 4 6 0 -3.145293 -0.697843 -0.124913 5 6 0 -3.145328 0.697667 -0.125031 6 6 0 -1.937014 1.409584 -0.155975 7 6 0 0.616590 1.343851 -0.165389 8 6 0 0.616656 -1.343848 -0.165161 9 1 0 -1.942723 -2.498073 -0.154586 10 1 0 -4.088456 -1.242460 -0.097814 11 1 0 -4.088518 1.242242 -0.098024 12 1 0 -1.942846 2.497951 -0.155009 13 1 0 0.836267 1.859151 -1.123085 14 1 0 0.836359 -1.859300 -1.122770 15 16 0 1.739721 0.000056 0.156245 16 8 0 2.096951 0.000184 1.557190 17 8 0 2.794193 -0.000002 -0.833922 18 1 0 0.687707 -2.146803 0.596612 19 1 0 0.687601 2.146938 0.596248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420180 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793491 2.412823 1.402785 0.000000 5 C 2.412823 2.793491 2.429435 1.395510 0.000000 6 C 1.392546 2.437844 2.819290 2.429435 1.402785 7 C 1.491182 2.457772 3.755358 4.280411 3.817225 8 C 2.457772 1.491182 2.554468 3.817225 4.280411 9 H 3.428671 2.158827 1.088383 2.165153 3.414658 10 H 3.882918 3.398284 2.158779 1.089449 2.157388 11 H 3.398284 3.882918 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907662 3.414658 2.165153 13 H 2.162250 3.155344 4.394530 4.836051 4.265941 14 H 3.155344 2.162250 2.971279 4.265941 4.836051 15 S 2.594472 2.594472 3.950017 4.942619 4.942619 16 O 3.395079 3.395079 4.603719 5.549580 5.549580 17 O 3.657260 3.657260 4.983058 6.022223 6.022223 18 H 3.283522 2.164170 2.828098 4.160766 4.827414 19 H 2.164170 3.283522 4.483686 4.827414 4.160766 6 7 8 9 10 6 C 0.000000 7 C 2.554468 0.000000 8 C 3.755358 2.687699 0.000000 9 H 3.907662 4.616339 2.807627 0.000000 10 H 3.415468 5.369454 4.706687 2.486757 0.000000 11 H 2.158779 4.706687 5.369454 4.312492 2.484701 12 H 1.088383 2.807627 4.616339 4.996025 4.312492 13 H 2.971279 1.109492 3.350381 5.257963 5.909659 14 H 4.394530 3.350381 1.109492 3.011429 5.068020 15 S 3.950017 1.780634 1.780634 4.460679 5.964566 16 O 4.603719 2.638975 2.638975 5.048805 6.522459 17 O 4.983058 2.644774 2.644774 5.398169 7.032526 18 H 4.483685 3.573565 1.109090 2.758052 4.910377 19 H 2.828098 1.109090 3.573565 5.390592 5.897496 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.068020 3.011429 0.000000 14 H 5.909659 5.257963 3.718451 0.000000 15 S 5.964566 4.460679 2.430874 2.430874 0.000000 16 O 6.522459 5.048805 3.496993 3.496993 1.445773 17 O 7.032526 5.398169 2.715426 2.715426 1.446493 18 H 5.897496 5.390592 4.362005 1.749579 2.430979 19 H 4.910377 2.758051 1.749579 4.362005 2.430979 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741939 3.330535 0.000000 19 H 2.741939 3.330535 4.293740 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212317 0.6815258 0.6055182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2806387545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100664448277 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=7.91D-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 6 -0.000055068 0.000009382 0.000266974 2 6 -0.000055068 -0.000009339 0.000266977 3 6 -0.000055419 0.000021859 -0.000068560 4 6 -0.000048708 -0.000009336 -0.000429586 5 6 -0.000048708 0.000009261 -0.000429585 6 6 -0.000055418 -0.000021873 -0.000068558 7 6 -0.000051684 0.000033833 0.000529215 8 6 -0.000051682 -0.000033745 0.000529219 9 1 -0.000004384 0.000001934 -0.000006093 10 1 0.000005804 0.000003383 -0.000060751 11 1 0.000005804 -0.000003393 -0.000060749 12 1 -0.000004384 -0.000001935 -0.000006093 13 1 -0.000010481 0.000022397 0.000082429 14 1 -0.000010480 -0.000022385 0.000082433 15 16 0.000156932 0.000000010 0.000077530 16 8 0.000899436 -0.000000002 -0.000252844 17 8 -0.000596031 -0.000000060 -0.000560839 18 1 -0.000010231 0.000040367 0.000054437 19 1 -0.000010229 -0.000040359 0.000054443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899436 RMS 0.000218134 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 = 0.019790531 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 17.82730 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734089 0.710005 -0.172520 2 6 0 -0.734054 -0.710070 -0.172400 3 6 0 -1.938117 -1.409634 -0.157333 4 6 0 -3.146650 -0.697858 -0.134823 5 6 0 -3.146684 0.697680 -0.134941 6 6 0 -1.938186 1.409512 -0.157571 7 6 0 0.615183 1.344449 -0.153143 8 6 0 0.615249 -1.344445 -0.152915 9 1 0 -1.943851 -2.498006 -0.156280 10 1 0 -4.089979 -1.242477 -0.114399 11 1 0 -4.090040 1.242256 -0.114609 12 1 0 -1.943974 2.497884 -0.156702 13 1 0 0.834507 1.868605 -1.106176 14 1 0 0.834600 -1.868751 -1.105859 15 16 0 1.740687 0.000056 0.156820 16 8 0 2.112776 0.000184 1.553940 17 8 0 2.784659 -0.000003 -0.844461 18 1 0 0.685118 -2.140720 0.616064 19 1 0 0.685012 2.140858 0.615702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420075 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412919 1.402741 0.000000 5 C 2.412919 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819146 2.429385 1.402741 7 C 1.491116 2.458019 3.755573 4.280507 3.817104 8 C 2.458019 1.491116 2.554202 3.817104 4.280507 9 H 3.428575 2.158839 1.088388 2.165114 3.414627 10 H 3.882983 3.398390 2.158771 1.089448 2.157414 11 H 3.398390 3.882983 3.415424 2.157414 1.089448 12 H 2.158839 3.428575 3.907523 3.414627 2.165114 13 H 2.162074 3.159412 4.397113 4.835274 4.261953 14 H 3.159413 2.162074 2.966218 4.261953 4.835274 15 S 2.595574 2.595574 3.952153 4.945523 4.945523 16 O 3.404284 3.404284 4.617984 5.567831 5.567831 17 O 3.652013 3.652013 4.976325 6.014234 6.014234 18 H 3.280646 2.163904 2.830899 4.162706 4.827342 19 H 2.163904 3.280646 4.481560 4.827342 4.162706 6 7 8 9 10 6 C 0.000000 7 C 2.554202 0.000000 8 C 3.755573 2.688893 0.000000 9 H 3.907523 4.616614 2.807082 0.000000 10 H 3.415424 5.369565 4.706490 2.486759 0.000000 11 H 2.158771 4.706490 5.369565 4.312473 2.484733 12 H 1.088388 2.807082 4.616614 4.995891 4.312473 13 H 2.966218 1.109556 3.358641 5.262022 5.908724 14 H 4.397113 3.358641 1.109556 3.002907 5.062280 15 S 3.952153 1.780513 1.780513 4.462529 5.967756 16 O 4.617984 2.638933 2.638933 5.061821 6.542303 17 O 4.976325 2.644257 2.644257 5.391885 7.024056 18 H 4.481560 3.569730 1.109173 2.763267 4.913447 19 H 2.830899 1.109173 3.569730 5.387573 5.897503 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062280 3.002907 0.000000 14 H 5.908724 5.262022 3.737356 0.000000 15 S 5.967756 4.462529 2.430595 2.430595 0.000000 16 O 6.542303 5.061821 3.493020 3.493020 1.445820 17 O 7.024057 5.391885 2.713536 2.713536 1.446527 18 H 5.897502 5.387573 4.366132 1.749666 2.430649 19 H 4.913447 2.763267 1.749666 4.366132 2.430649 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738848 3.335247 0.000000 19 H 2.738848 3.335247 4.281578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219413 0.6808978 0.6049089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2443351730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000153 0.000000 0.000408 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100774830125 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 6 -0.000051425 0.000009695 0.000249441 2 6 -0.000051425 -0.000009655 0.000249441 3 6 -0.000048983 0.000021457 -0.000064639 4 6 -0.000039346 -0.000009228 -0.000402018 5 6 -0.000039347 0.000009158 -0.000402025 6 6 -0.000048982 -0.000021470 -0.000064635 7 6 -0.000047422 0.000031038 0.000497730 8 6 -0.000047421 -0.000030956 0.000497735 9 1 -0.000003865 0.000001902 -0.000005735 10 1 0.000006735 0.000003364 -0.000056762 11 1 0.000006735 -0.000003374 -0.000056763 12 1 -0.000003865 -0.000001903 -0.000005735 13 1 -0.000010016 0.000019791 0.000079306 14 1 -0.000010015 -0.000019777 0.000079309 15 16 0.000143430 0.000000010 0.000072714 16 8 0.000836501 0.000000000 -0.000250677 17 8 -0.000572066 -0.000000059 -0.000516087 18 1 -0.000009612 0.000039600 0.000049696 19 1 -0.000009610 -0.000039593 0.000049704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836501 RMS 0.000204464 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 = 0.021261897 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.07158 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735024 0.709955 -0.166373 2 6 0 -0.734989 -0.710020 -0.166252 3 6 0 -1.939214 -1.409566 -0.158936 4 6 0 -3.147873 -0.697873 -0.144719 5 6 0 -3.147907 0.697693 -0.144837 6 6 0 -1.939283 1.409443 -0.159175 7 6 0 0.613785 1.345018 -0.140858 8 6 0 0.613852 -1.345011 -0.140630 9 1 0 -1.944906 -2.497943 -0.157981 10 1 0 -4.091320 -1.242493 -0.130948 11 1 0 -4.091382 1.242269 -0.131158 12 1 0 -1.945029 2.497820 -0.158403 13 1 0 0.832780 1.878031 -1.089112 14 1 0 0.832873 -1.878174 -1.088794 15 16 0 1.741594 0.000056 0.157392 16 8 0 2.128513 0.000184 1.550527 17 8 0 2.774936 -0.000004 -0.854897 18 1 0 0.682534 -2.134496 0.635538 19 1 0 0.682429 2.134638 0.635177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419975 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429338 1.395566 0.000000 6 C 1.392687 2.437724 2.819010 2.429338 1.402700 7 C 1.491054 2.458254 3.755777 4.280595 3.816985 8 C 2.458254 1.491054 2.553947 3.816985 4.280595 9 H 3.428483 2.158851 1.088392 2.165077 3.414598 10 H 3.883045 3.398490 2.158764 1.089447 2.157439 11 H 3.398490 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428483 3.907391 3.414598 2.165077 13 H 2.161910 3.163475 4.399712 4.834538 4.258019 14 H 3.163475 2.161910 2.961197 4.258019 4.834538 15 S 2.596616 2.596616 3.954168 4.948258 4.948258 16 O 3.413410 3.413410 4.632069 5.585821 5.585821 17 O 3.646632 3.646632 4.969350 6.005917 6.005917 18 H 3.277718 2.163648 2.833774 4.164697 4.827273 19 H 2.163648 3.277718 4.479398 4.827273 4.164697 6 7 8 9 10 6 C 0.000000 7 C 2.553947 0.000000 8 C 3.755777 2.690029 0.000000 9 H 3.907391 4.616876 2.806562 0.000000 10 H 3.415381 5.369668 4.706299 2.486761 0.000000 11 H 2.158764 4.706299 5.369668 4.312455 2.484762 12 H 1.088392 2.806562 4.616876 4.995763 4.312455 13 H 2.961197 1.109616 3.366830 5.266089 5.907835 14 H 4.399712 3.366830 1.109616 2.994425 5.056603 15 S 3.954168 1.780400 1.780400 4.464274 5.970758 16 O 4.632069 2.638894 2.638894 5.074680 6.561855 17 O 4.969350 2.643768 2.643768 5.385379 7.015224 18 H 4.479398 3.565745 1.109253 2.768611 4.916590 19 H 2.833774 1.109253 3.565745 5.384495 5.897511 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056603 2.994425 0.000000 14 H 5.907835 5.266089 3.756205 0.000000 15 S 5.970758 4.464274 2.430329 2.430329 0.000000 16 O 6.561854 5.074680 3.488972 3.488972 1.445868 17 O 7.015224 5.385379 2.711797 2.711797 1.446557 18 H 5.897511 5.384495 4.370053 1.749750 2.430339 19 H 4.916590 2.768611 1.749750 4.370053 2.430339 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.735858 3.340001 0.000000 19 H 2.735858 3.340001 4.269134 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226027 0.6803067 0.6043353 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2101396701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878137860 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 6 -0.000047935 0.000010010 0.000232323 2 6 -0.000047935 -0.000009973 0.000232327 3 6 -0.000042968 0.000021080 -0.000060698 4 6 -0.000030772 -0.000009111 -0.000375002 5 6 -0.000030772 0.000009046 -0.000374995 6 6 -0.000042967 -0.000021093 -0.000060694 7 6 -0.000043270 0.000028377 0.000466519 8 6 -0.000043268 -0.000028299 0.000466523 9 1 -0.000003381 0.000001873 -0.000005378 10 1 0.000007582 0.000003345 -0.000052861 11 1 0.000007582 -0.000003354 -0.000052858 12 1 -0.000003381 -0.000001874 -0.000005377 13 1 -0.000009573 0.000017217 0.000076153 14 1 -0.000009573 -0.000017207 0.000076157 15 16 0.000130876 0.000000009 0.000067977 16 8 0.000775012 -0.000000005 -0.000247523 17 8 -0.000547255 -0.000000051 -0.000472611 18 1 -0.000009002 0.000038775 0.000045007 19 1 -0.000009000 -0.000038766 0.000045011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000775012 RMS 0.000191052 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 = 0.022906091 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.31586 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735938 0.709908 -0.160242 2 6 0 -0.735903 -0.709972 -0.160122 3 6 0 -1.940235 -1.409502 -0.160548 4 6 0 -3.148964 -0.697887 -0.154600 5 6 0 -3.148998 0.697706 -0.154718 6 6 0 -1.940305 1.409379 -0.160786 7 6 0 0.612398 1.345556 -0.128537 8 6 0 0.612465 -1.345548 -0.128309 9 1 0 -1.945887 -2.497883 -0.159687 10 1 0 -4.092483 -1.242509 -0.147464 11 1 0 -4.092544 1.242282 -0.147673 12 1 0 -1.946010 2.497760 -0.160109 13 1 0 0.831083 1.887422 -1.071897 14 1 0 0.831176 -1.887563 -1.071577 15 16 0 1.742442 0.000056 0.157961 16 8 0 2.144158 0.000184 1.546951 17 8 0 2.765027 -0.000005 -0.865230 18 1 0 0.679957 -2.128133 0.655028 19 1 0 0.679852 2.128277 0.654667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793673 2.413097 1.402660 0.000000 5 C 2.413097 2.793673 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818881 2.429293 1.402660 7 C 1.490995 2.458477 3.755970 4.280676 3.816871 8 C 2.458477 1.490995 2.553704 3.816871 4.280676 9 H 3.428396 2.158862 1.088397 2.165042 3.414570 10 H 3.883102 3.398585 2.158756 1.089446 2.157463 11 H 3.398585 3.883102 3.415341 2.157463 1.089446 12 H 2.158862 3.428396 3.907266 3.414570 2.165042 13 H 2.161761 3.167528 4.402325 4.833842 4.254138 14 H 3.167528 2.161761 2.956220 4.254138 4.833842 15 S 2.597597 2.597597 3.956060 4.950825 4.950825 16 O 3.422452 3.422452 4.645970 5.603546 5.603545 17 O 3.641118 3.641118 4.962132 5.997276 5.997276 18 H 3.274737 2.163402 2.836724 4.166741 4.827209 19 H 2.163402 3.274737 4.477199 4.827209 4.166742 6 7 8 9 10 6 C 0.000000 7 C 2.553704 0.000000 8 C 3.755970 2.691104 0.000000 9 H 3.907266 4.617122 2.806069 0.000000 10 H 3.415341 5.369762 4.706115 2.486763 0.000000 11 H 2.158756 4.706115 5.369762 4.312437 2.484790 12 H 1.088397 2.806069 4.617122 4.995644 4.312437 13 H 2.956220 1.109671 3.374944 5.270160 5.906991 14 H 4.402326 3.374944 1.109671 2.985986 5.050990 15 S 3.956060 1.780294 1.780294 4.465912 5.973575 16 O 4.645970 2.638858 2.638858 5.087379 6.581111 17 O 4.962132 2.643305 2.643305 5.378652 7.006029 18 H 4.477199 3.561608 1.109329 2.774082 4.919807 19 H 2.836724 1.109329 3.561608 5.381360 5.897524 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050990 2.985986 0.000000 14 H 5.906991 5.270161 3.774985 0.000000 15 S 5.973575 4.465912 2.430077 2.430077 0.000000 16 O 6.581111 5.087378 3.484853 3.484853 1.445915 17 O 7.006029 5.378652 2.710209 2.710209 1.446582 18 H 5.897524 5.381360 4.373761 1.749830 2.430049 19 H 4.919807 2.774081 1.749830 4.373762 2.430049 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.732974 3.344791 0.000000 19 H 2.732974 3.344791 4.256410 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232171 0.6797524 0.6037973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1780520484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100974490187 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 6 -0.000044552 0.000010247 0.000215616 2 6 -0.000044552 -0.000010214 0.000215612 3 6 -0.000037461 0.000020729 -0.000056757 4 6 -0.000022911 -0.000009064 -0.000348472 5 6 -0.000022912 0.000009003 -0.000348494 6 6 -0.000037461 -0.000020740 -0.000056758 7 6 -0.000039228 0.000025868 0.000435573 8 6 -0.000039227 -0.000025796 0.000435577 9 1 -0.000002935 0.000001844 -0.000005020 10 1 0.000008346 0.000003329 -0.000049034 11 1 0.000008346 -0.000003337 -0.000049040 12 1 -0.000002935 -0.000001845 -0.000005023 13 1 -0.000009150 0.000014683 0.000072972 14 1 -0.000009150 -0.000014665 0.000072971 15 16 0.000119196 0.000000008 0.000063354 16 8 0.000714940 -0.000000002 -0.000243394 17 8 -0.000521565 -0.000000051 -0.000430422 18 1 -0.000008395 0.000037887 0.000040364 19 1 -0.000008394 -0.000037885 0.000040376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714940 RMS 0.000177886 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 = 0.024753809 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.56014 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736832 0.709864 -0.154127 2 6 0 -0.736797 -0.709927 -0.154007 3 6 0 -1.941181 -1.409441 -0.162165 4 6 0 -3.149922 -0.697900 -0.164467 5 6 0 -3.149956 0.697717 -0.164585 6 6 0 -1.941251 1.409318 -0.162404 7 6 0 0.611022 1.346064 -0.116180 8 6 0 0.611089 -1.346053 -0.115953 9 1 0 -1.946793 -2.497827 -0.161398 10 1 0 -4.093466 -1.242523 -0.163945 11 1 0 -4.093527 1.242293 -0.164156 12 1 0 -1.946916 2.497704 -0.161821 13 1 0 0.829416 1.896775 -1.054533 14 1 0 0.829509 -1.896913 -1.054212 15 16 0 1.743231 0.000056 0.158526 16 8 0 2.159710 0.000184 1.543212 17 8 0 2.754933 -0.000006 -0.875457 18 1 0 0.677389 -2.121631 0.674525 19 1 0 0.677284 2.121778 0.674166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437617 1.392813 0.000000 4 C 2.793727 2.413178 1.402623 0.000000 5 C 2.413178 2.793727 2.429251 1.395617 0.000000 6 C 1.392813 2.437617 2.818760 2.429251 1.402623 7 C 1.490939 2.458687 3.756150 4.280750 3.816760 8 C 2.458687 1.490939 2.553475 3.816760 4.280750 9 H 3.428315 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398674 2.158749 1.089445 2.157485 11 H 3.398674 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428315 3.907149 3.414545 2.165009 13 H 2.161624 3.171571 4.404951 4.833186 4.250312 14 H 3.171571 2.161624 2.951288 4.250312 4.833186 15 S 2.598517 2.598517 3.957830 4.953223 4.953223 16 O 3.431408 3.431408 4.659684 5.621003 5.621003 17 O 3.635471 3.635471 4.954672 5.988311 5.988311 18 H 3.271704 2.163167 2.839749 4.168840 4.827152 19 H 2.163167 3.271704 4.474966 4.827152 4.168840 6 7 8 9 10 6 C 0.000000 7 C 2.553475 0.000000 8 C 3.756150 2.692117 0.000000 9 H 3.907149 4.617354 2.805603 0.000000 10 H 3.415303 5.369849 4.705939 2.486765 0.000000 11 H 2.158749 4.705939 5.369849 4.312421 2.484816 12 H 1.088400 2.805603 4.617354 4.995531 4.312421 13 H 2.951288 1.109723 3.382977 5.274235 5.906192 14 H 4.404951 3.382977 1.109723 2.977595 5.045443 15 S 3.957830 1.780195 1.780195 4.467443 5.976205 16 O 4.659685 2.638827 2.638827 5.099913 6.600069 17 O 4.954672 2.642869 2.642869 5.371705 6.996475 18 H 4.474966 3.557320 1.109401 2.779680 4.923100 19 H 2.839749 1.109401 3.557319 5.378169 5.897542 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045443 2.977595 0.000000 14 H 5.906192 5.274235 3.793688 0.000000 15 S 5.976205 4.467443 2.429838 2.429838 0.000000 16 O 6.600069 5.099913 3.480663 3.480664 1.445963 17 O 6.996475 5.371705 2.708775 2.708775 1.446603 18 H 5.897543 5.378169 4.377252 1.749906 2.429780 19 H 4.923100 2.779680 1.749906 4.377252 2.429780 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730199 3.349615 0.000000 19 H 2.730199 3.349615 4.243408 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237856 0.6792347 0.6032949 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1480686799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101063999412 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 6 -0.000041328 0.000010495 0.000199277 2 6 -0.000041327 -0.000010461 0.000199279 3 6 -0.000032349 0.000020397 -0.000052816 4 6 -0.000015799 -0.000008995 -0.000322463 5 6 -0.000015801 0.000008940 -0.000322441 6 6 -0.000032347 -0.000020408 -0.000052813 7 6 -0.000035277 0.000023494 0.000404879 8 6 -0.000035277 -0.000023424 0.000404887 9 1 -0.000002522 0.000001818 -0.000004669 10 1 0.000009030 0.000003312 -0.000045296 11 1 0.000009032 -0.000003320 -0.000045287 12 1 -0.000002521 -0.000001819 -0.000004667 13 1 -0.000008748 0.000012177 0.000069755 14 1 -0.000008746 -0.000012174 0.000069758 15 16 0.000108445 0.000000007 0.000058828 16 8 0.000656226 -0.000000003 -0.000238367 17 8 -0.000495095 -0.000000044 -0.000389409 18 1 -0.000007799 0.000036947 0.000035783 19 1 -0.000007796 -0.000036939 0.000035782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656226 RMS 0.000164956 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 = 0.026858710 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 18.80442 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737704 0.709823 -0.148027 2 6 0 -0.737669 -0.709885 -0.147907 3 6 0 -1.942051 -1.409385 -0.163789 4 6 0 -3.150748 -0.697913 -0.174320 5 6 0 -3.150782 0.697728 -0.174438 6 6 0 -1.942121 1.409262 -0.164027 7 6 0 0.609657 1.346539 -0.103792 8 6 0 0.609724 -1.346527 -0.103564 9 1 0 -1.947625 -2.497775 -0.163113 10 1 0 -4.094271 -1.242536 -0.180395 11 1 0 -4.094333 1.242304 -0.180604 12 1 0 -1.947748 2.497651 -0.163536 13 1 0 0.827778 1.906084 -1.037025 14 1 0 0.827872 -1.906219 -1.036702 15 16 0 1.743961 0.000056 0.159089 16 8 0 2.175164 0.000184 1.539310 17 8 0 2.744655 -0.000007 -0.885576 18 1 0 0.674830 -2.114990 0.694025 19 1 0 0.674726 2.115141 0.693667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419708 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413253 1.402588 0.000000 5 C 2.413253 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818647 2.429212 1.402588 7 C 1.490888 2.458884 3.756319 4.280818 3.816655 8 C 2.458884 1.490888 2.553259 3.816655 4.280818 9 H 3.428239 2.158883 1.088404 2.164979 3.414521 10 H 3.883207 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883207 3.415268 2.157506 1.089444 12 H 2.158883 3.428239 3.907040 3.414521 2.164979 13 H 2.161502 3.175601 4.407587 4.832569 4.246542 14 H 3.175602 2.161502 2.946404 4.246542 4.832570 15 S 2.599375 2.599375 3.959478 4.955452 4.955452 16 O 3.440275 3.440275 4.673210 5.638192 5.638192 17 O 3.629691 3.629691 4.946972 5.979024 5.979024 18 H 3.268619 2.162943 2.842849 4.170993 4.827103 19 H 2.162943 3.268620 4.472699 4.827103 4.170993 6 7 8 9 10 6 C 0.000000 7 C 2.553259 0.000000 8 C 3.756319 2.693066 0.000000 9 H 3.907040 4.617571 2.805165 0.000000 10 H 3.415268 5.369928 4.705771 2.486767 0.000000 11 H 2.158742 4.705771 5.369928 4.312406 2.484840 12 H 1.088404 2.805165 4.617571 4.995426 4.312406 13 H 2.946404 1.109770 3.390925 5.278309 5.905437 14 H 4.407588 3.390925 1.109770 2.969255 5.039963 15 S 3.959478 1.780103 1.780103 4.468868 5.978649 16 O 4.673210 2.638800 2.638800 5.112282 6.618728 17 O 4.946972 2.642459 2.642459 5.364539 6.986563 18 H 4.472699 3.552878 1.109470 2.785405 4.926471 19 H 2.842849 1.109470 3.552878 5.374922 5.897569 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039963 2.969256 0.000000 14 H 5.905438 5.278310 3.812302 0.000000 15 S 5.978649 4.468868 2.429613 2.429613 0.000000 16 O 6.618727 5.112282 3.476407 3.476406 1.446010 17 O 6.986563 5.364540 2.707496 2.707496 1.446621 18 H 5.897568 5.374922 4.380521 1.749978 2.429531 19 H 4.926471 2.785405 1.749978 4.380521 2.429531 16 17 18 19 16 O 0.000000 17 O 2.490861 0.000000 18 H 2.727539 3.354469 0.000000 19 H 2.727539 3.354469 4.230131 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243095 0.6787537 0.6028280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1201894687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101146771290 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 6 -0.000038241 0.000010714 0.000183298 2 6 -0.000038241 -0.000010687 0.000183285 3 6 -0.000027652 0.000020090 -0.000048883 4 6 -0.000009398 -0.000008938 -0.000296865 5 6 -0.000009398 0.000008887 -0.000296886 6 6 -0.000027652 -0.000020100 -0.000048887 7 6 -0.000031444 0.000021274 0.000374442 8 6 -0.000031443 -0.000021216 0.000374445 9 1 -0.000002142 0.000001793 -0.000004310 10 1 0.000009638 0.000003299 -0.000041613 11 1 0.000009636 -0.000003304 -0.000041621 12 1 -0.000002143 -0.000001794 -0.000004314 13 1 -0.000008362 0.000009722 0.000066505 14 1 -0.000008364 -0.000009702 0.000066506 15 16 0.000098586 0.000000009 0.000054349 16 8 0.000598851 -0.000000011 -0.000232374 17 8 -0.000467829 -0.000000040 -0.000349573 18 1 -0.000007201 0.000035942 0.000031242 19 1 -0.000007201 -0.000035939 0.000031256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598851 RMS 0.000152250 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 = 0.029267700 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.04870 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738554 0.709785 -0.141940 2 6 0 -0.738519 -0.709845 -0.141819 3 6 0 -1.942845 -1.409333 -0.165417 4 6 0 -3.151442 -0.697925 -0.184158 5 6 0 -3.151476 0.697738 -0.184277 6 6 0 -1.942914 1.409209 -0.165656 7 6 0 0.608303 1.346982 -0.091374 8 6 0 0.608370 -1.346968 -0.091146 9 1 0 -1.948382 -2.497726 -0.164831 10 1 0 -4.094899 -1.242549 -0.196812 11 1 0 -4.094960 1.242314 -0.197022 12 1 0 -1.948506 2.497602 -0.165255 13 1 0 0.826168 1.915344 -1.019374 14 1 0 0.826262 -1.915475 -1.019050 15 16 0 1.744633 0.000057 0.159647 16 8 0 2.190519 0.000184 1.535245 17 8 0 2.734195 -0.000008 -0.895586 18 1 0 0.672284 -2.108213 0.713521 19 1 0 0.672179 2.108367 0.713164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429176 1.395663 0.000000 6 C 1.392925 2.437525 2.818542 2.429176 1.402554 7 C 1.490839 2.459068 3.756476 4.280880 3.816555 8 C 2.459068 1.490839 2.553057 3.816555 4.280880 9 H 3.428168 2.158892 1.088408 2.164950 3.414499 10 H 3.883255 3.398835 2.158735 1.089443 2.157526 11 H 3.398835 3.883255 3.415234 2.157526 1.089443 12 H 2.158892 3.428168 3.906939 3.414499 2.164950 13 H 2.161393 3.179617 4.410232 4.831991 4.242830 14 H 3.179617 2.161393 2.941568 4.242830 4.831991 15 S 2.600171 2.600171 3.961002 4.957513 4.957513 16 O 3.449051 3.449051 4.686543 5.655108 5.655108 17 O 3.623779 3.623779 4.939033 5.969417 5.969417 18 H 3.265484 2.162730 2.846026 4.173202 4.827063 19 H 2.162730 3.265484 4.470399 4.827063 4.173202 6 7 8 9 10 6 C 0.000000 7 C 2.553057 0.000000 8 C 3.756476 2.693950 0.000000 9 H 3.906939 4.617772 2.804756 0.000000 10 H 3.415234 5.370000 4.705614 2.486770 0.000000 11 H 2.158735 4.705614 5.370000 4.312392 2.484863 12 H 1.088408 2.804756 4.617772 4.995328 4.312392 13 H 2.941568 1.109813 3.398782 5.282382 5.904726 14 H 4.410232 3.398782 1.109813 2.960973 5.034554 15 S 3.961002 1.780019 1.780019 4.470187 5.980908 16 O 4.686543 2.638780 2.638780 5.124482 6.637083 17 O 4.939033 2.642074 2.642074 5.357157 6.976296 18 H 4.470399 3.548284 1.109535 2.791256 4.929919 19 H 2.846026 1.109535 3.548284 5.371621 5.897603 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034554 2.960972 0.000000 14 H 5.904726 5.282381 3.830819 0.000000 15 S 5.980908 4.470187 2.429402 2.429402 0.000000 16 O 6.637084 5.124482 3.472084 3.472084 1.446057 17 O 6.976296 5.357156 2.706375 2.706375 1.446634 18 H 5.897603 5.371621 4.383562 1.750046 2.429302 19 H 4.929919 2.791257 1.750046 4.383561 2.429302 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724997 3.359350 0.000000 19 H 2.724996 3.359350 4.216580 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247896 0.6783092 0.6023965 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0944125883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101222904870 A.U. after 12 cycles NFock= 11 Conv=0.81D-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= 53 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 6 -0.000035331 0.000010979 0.000167616 2 6 -0.000035329 -0.000010950 0.000167630 3 6 -0.000023299 0.000019805 -0.000044953 4 6 -0.000003720 -0.000008825 -0.000271738 5 6 -0.000003721 0.000008779 -0.000271721 6 6 -0.000023295 -0.000019813 -0.000044949 7 6 -0.000027696 0.000019200 0.000344237 8 6 -0.000027694 -0.000019139 0.000344240 9 1 -0.000001799 0.000001771 -0.000003961 10 1 0.000010168 0.000003283 -0.000038017 11 1 0.000010170 -0.000003290 -0.000038009 12 1 -0.000001798 -0.000001772 -0.000003956 13 1 -0.000007997 0.000007292 0.000063221 14 1 -0.000007995 -0.000007291 0.000063222 15 16 0.000089562 0.000000001 0.000049941 16 8 0.000542768 0.000000001 -0.000225459 17 8 -0.000439768 -0.000000037 -0.000310879 18 1 -0.000006615 0.000034880 0.000026769 19 1 -0.000006613 -0.000034874 0.000026767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542768 RMS 0.000139755 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 = 0.032057058 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.29298 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739383 0.709749 -0.135864 2 6 0 -0.739348 -0.709809 -0.135744 3 6 0 -1.943562 -1.409285 -0.167049 4 6 0 -3.152004 -0.697936 -0.193983 5 6 0 -3.152038 0.697748 -0.194101 6 6 0 -1.943632 1.409160 -0.167287 7 6 0 0.606961 1.347392 -0.078927 8 6 0 0.607027 -1.347375 -0.078699 9 1 0 -1.949065 -2.497681 -0.166553 10 1 0 -4.095349 -1.242561 -0.213200 11 1 0 -4.095410 1.242323 -0.213410 12 1 0 -1.949189 2.497557 -0.166975 13 1 0 0.824585 1.924549 -1.001587 14 1 0 0.824680 -1.924678 -1.001261 15 16 0 1.745246 0.000057 0.160203 16 8 0 2.205772 0.000184 1.531017 17 8 0 2.723555 -0.000010 -0.905485 18 1 0 0.669750 -2.101300 0.733006 19 1 0 0.669646 2.101458 0.732650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437484 1.392975 0.000000 4 C 2.793868 2.413388 1.402524 0.000000 5 C 2.413388 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437484 2.818445 2.429142 1.402524 7 C 1.490795 2.459237 3.756621 4.280937 3.816461 8 C 2.459237 1.490795 2.552870 3.816461 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.161297 3.183616 4.412883 4.831450 4.239175 14 H 3.183616 2.161297 2.936785 4.239175 4.831450 15 S 2.600904 2.600904 3.962404 4.959405 4.959405 16 O 3.457732 3.457732 4.699682 5.671751 5.671751 17 O 3.617735 3.617735 4.930855 5.959491 5.959491 18 H 3.262298 2.162529 2.849278 4.175469 4.827034 19 H 2.162529 3.262298 4.468068 4.827035 4.175469 6 7 8 9 10 6 C 0.000000 7 C 2.552870 0.000000 8 C 3.756621 2.694767 0.000000 9 H 3.906845 4.617958 2.804377 0.000000 10 H 3.415204 5.370065 4.705466 2.486772 0.000000 11 H 2.158729 4.705466 5.370065 4.312380 2.484883 12 H 1.088411 2.804377 4.617958 4.995238 4.312380 13 H 2.936785 1.109852 3.406544 5.286448 5.904056 14 H 4.412883 3.406544 1.109852 2.952750 5.029215 15 S 3.962404 1.779941 1.779941 4.471398 5.982982 16 O 4.699681 2.638766 2.638766 5.136511 6.655135 17 O 4.930855 2.641715 2.641715 5.349557 6.965676 18 H 4.468067 3.543537 1.109596 2.797234 4.933447 19 H 2.849278 1.109596 3.543537 5.368267 5.897649 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029215 2.952750 0.000000 14 H 5.904056 5.286449 3.849227 0.000000 15 S 5.982982 4.471398 2.429206 2.429206 0.000000 16 O 6.655135 5.136511 3.467700 3.467700 1.446104 17 O 6.965676 5.349558 2.705411 2.705411 1.446644 18 H 5.897649 5.368267 4.386371 1.750109 2.429094 19 H 4.933447 2.797234 1.750109 4.386371 2.429094 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722576 3.364252 0.000000 19 H 2.722576 3.364252 4.202758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252271 0.6779012 0.6020003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0707350858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101292492280 A.U. after 12 cycles NFock= 11 Conv=0.76D-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=4.18D-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 6 -0.000032546 0.000011200 0.000152268 2 6 -0.000032546 -0.000011177 0.000152262 3 6 -0.000019364 0.000019543 -0.000041043 4 6 0.000001294 -0.000008742 -0.000246979 5 6 0.000001294 0.000008700 -0.000247003 6 6 -0.000019365 -0.000019551 -0.000041039 7 6 -0.000024044 0.000017271 0.000314248 8 6 -0.000024043 -0.000017222 0.000314250 9 1 -0.000001484 0.000001750 -0.000003601 10 1 0.000010630 0.000003271 -0.000034462 11 1 0.000010629 -0.000003276 -0.000034468 12 1 -0.000001485 -0.000001751 -0.000003606 13 1 -0.000007644 0.000004920 0.000059902 14 1 -0.000007644 -0.000004902 0.000059903 15 16 0.000081415 0.000000013 0.000045675 16 8 0.000487908 -0.000000015 -0.000217709 17 8 -0.000410942 -0.000000035 -0.000273281 18 1 -0.000006033 0.000033757 0.000022336 19 1 -0.000006031 -0.000033755 0.000022348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487908 RMS 0.000127466 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 = 0.035331785 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.53726 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740189 0.709717 -0.129800 2 6 0 -0.740154 -0.709775 -0.129680 3 6 0 -1.944203 -1.409240 -0.168683 4 6 0 -3.152434 -0.697946 -0.203793 5 6 0 -3.152468 0.697756 -0.203911 6 6 0 -1.944273 1.409116 -0.168922 7 6 0 0.605630 1.347767 -0.066455 8 6 0 0.605697 -1.347749 -0.066227 9 1 0 -1.949674 -2.497640 -0.168275 10 1 0 -4.095622 -1.242571 -0.229557 11 1 0 -4.095683 1.242330 -0.229768 12 1 0 -1.949797 2.497516 -0.168698 13 1 0 0.823028 1.933696 -0.983665 14 1 0 0.823123 -1.933821 -0.983338 15 16 0 1.745801 0.000057 0.160754 16 8 0 2.220920 0.000184 1.526627 17 8 0 2.712737 -0.000011 -0.915271 18 1 0 0.667231 -2.094254 0.752474 19 1 0 0.667128 2.094414 0.752120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419493 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393021 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459393 3.756753 4.280987 3.816374 8 C 2.459393 1.490754 2.552698 3.816374 4.280987 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398972 2.158723 1.089441 2.157561 11 H 3.398972 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906760 3.414461 2.164900 13 H 2.161216 3.187596 4.415539 4.830946 4.235579 14 H 3.187595 2.161216 2.932054 4.235579 4.830946 15 S 2.601573 2.601573 3.963682 4.961129 4.961129 16 O 3.466317 3.466317 4.712622 5.688117 5.688117 17 O 3.611561 3.611561 4.922439 5.949247 5.949247 18 H 3.259063 2.162339 2.852607 4.177794 4.827018 19 H 2.162339 3.259063 4.465706 4.827018 4.177794 6 7 8 9 10 6 C 0.000000 7 C 2.552698 0.000000 8 C 3.756753 2.695516 0.000000 9 H 3.906760 4.618128 2.804029 0.000000 10 H 3.415175 5.370123 4.705330 2.486774 0.000000 11 H 2.158723 4.705330 5.370123 4.312368 2.484902 12 H 1.088414 2.804030 4.618128 4.995156 4.312368 13 H 2.932054 1.109886 3.414206 5.290508 5.903428 14 H 4.415539 3.414206 1.109886 2.944592 5.023949 15 S 3.963682 1.779870 1.779870 4.472503 5.984871 16 O 4.712622 2.638760 2.638760 5.148366 6.672880 17 O 4.922439 2.641381 2.641381 5.341744 6.954703 18 H 4.465706 3.538637 1.109653 2.803336 4.937055 19 H 2.852607 1.109653 3.538637 5.364862 5.897707 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023949 2.944592 0.000000 14 H 5.903428 5.290507 3.867517 0.000000 15 S 5.984871 4.472503 2.429025 2.429025 0.000000 16 O 6.672880 5.148366 3.463255 3.463255 1.446150 17 O 6.954703 5.341744 2.704606 2.704606 1.446649 18 H 5.897707 5.364862 4.388944 1.750167 2.428906 19 H 4.937055 2.803336 1.750167 4.388944 2.428906 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720282 3.369173 0.000000 19 H 2.720282 3.369173 4.188669 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256228 0.6775296 0.6016395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0491592748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101355618679 A.U. after 12 cycles NFock= 11 Conv=0.67D-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=1.33D-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 6 -0.000029904 0.000011412 0.000137173 2 6 -0.000029903 -0.000011389 0.000137180 3 6 -0.000015814 0.000019302 -0.000037132 4 6 0.000005648 -0.000008656 -0.000222630 5 6 0.000005648 0.000008619 -0.000222611 6 6 -0.000015811 -0.000019308 -0.000037130 7 6 -0.000020488 0.000015509 0.000284457 8 6 -0.000020487 -0.000015460 0.000284460 9 1 -0.000001205 0.000001731 -0.000003262 10 1 0.000011018 0.000003258 -0.000030983 11 1 0.000011019 -0.000003263 -0.000030976 12 1 -0.000001204 -0.000001732 -0.000003256 13 1 -0.000007306 0.000002578 0.000056546 14 1 -0.000007305 -0.000002577 0.000056546 15 16 0.000074001 -0.000000005 0.000041488 16 8 0.000434278 0.000000003 -0.000208981 17 8 -0.000381267 -0.000000027 -0.000236833 18 1 -0.000005461 0.000032578 0.000017972 19 1 -0.000005459 -0.000032574 0.000017971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434278 RMS 0.000115367 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 = 0.039211917 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 19.78154 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740972 0.709688 -0.123746 2 6 0 -0.740937 -0.709745 -0.123626 3 6 0 -1.944767 -1.409200 -0.170320 4 6 0 -3.152733 -0.697956 -0.213589 5 6 0 -3.152767 0.697764 -0.213707 6 6 0 -1.944837 1.409076 -0.170558 7 6 0 0.604311 1.348108 -0.053959 8 6 0 0.604378 -1.348087 -0.053731 9 1 0 -1.950207 -2.497603 -0.169999 10 1 0 -4.095718 -1.242581 -0.245888 11 1 0 -4.095779 1.242337 -0.246098 12 1 0 -1.950330 2.497478 -0.170422 13 1 0 0.821496 1.942778 -0.965613 14 1 0 0.821592 -1.942901 -0.965283 15 16 0 1.746296 0.000057 0.161301 16 8 0 2.235961 0.000184 1.522075 17 8 0 2.701741 -0.000012 -0.924943 18 1 0 0.664729 -2.087076 0.771921 19 1 0 0.664626 2.087240 0.771567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419433 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793943 2.413501 1.402470 0.000000 5 C 2.413501 2.793943 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402470 7 C 1.490718 2.459534 3.756873 4.281032 3.816295 8 C 2.459534 1.490718 2.552542 3.816295 4.281032 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 H 2.161148 3.191554 4.418197 4.830477 4.232043 14 H 3.191555 2.161148 2.927379 4.232043 4.830478 15 S 2.602179 2.602179 3.964837 4.962686 4.962686 16 O 3.474803 3.474803 4.725364 5.704205 5.704205 17 O 3.605255 3.605255 4.913788 5.938688 5.938688 18 H 3.255780 2.162161 2.856012 4.180179 4.827015 19 H 2.162161 3.255780 4.463315 4.827015 4.180179 6 7 8 9 10 6 C 0.000000 7 C 2.552542 0.000000 8 C 3.756873 2.696195 0.000000 9 H 3.906682 4.618281 2.803713 0.000000 10 H 3.415150 5.370175 4.705205 2.486776 0.000000 11 H 2.158718 4.705205 5.370175 4.312357 2.484919 12 H 1.088416 2.803713 4.618281 4.995081 4.312357 13 H 2.927379 1.109916 3.421763 5.294556 5.902839 14 H 4.418197 3.421763 1.109916 2.936502 5.018757 15 S 3.964837 1.779806 1.779806 4.473500 5.986575 16 O 4.725363 2.638762 2.638762 5.160045 6.690316 17 O 4.913788 2.641070 2.641070 5.333716 6.943382 18 H 4.463314 3.533584 1.109706 2.809561 4.940745 19 H 2.856011 1.109706 3.533584 5.361407 5.897779 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018757 2.936502 0.000000 14 H 5.902840 5.294556 3.885679 0.000000 15 S 5.986575 4.473500 2.428859 2.428859 0.000000 16 O 6.690316 5.160045 3.458753 3.458753 1.446195 17 O 6.943382 5.333716 2.703961 2.703961 1.446651 18 H 5.897779 5.361406 4.391278 1.750220 2.428738 19 H 4.940745 2.809561 1.750220 4.391278 2.428738 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.718117 3.374108 0.000000 19 H 2.718117 3.374108 4.174316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259775 0.6771942 0.6013139 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0296820479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412362022 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=5.77D-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= 55 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 6 -0.000027394 0.000011611 0.000122322 2 6 -0.000027394 -0.000011593 0.000122324 3 6 -0.000012641 0.000019088 -0.000033234 4 6 0.000009359 -0.000008581 -0.000198591 5 6 0.000009359 0.000008546 -0.000198611 6 6 -0.000012643 -0.000019094 -0.000033229 7 6 -0.000017024 0.000013900 0.000254856 8 6 -0.000017024 -0.000013860 0.000254861 9 1 -0.000000955 0.000001714 -0.000002905 10 1 0.000011338 0.000003249 -0.000027545 11 1 0.000011337 -0.000003252 -0.000027548 12 1 -0.000000956 -0.000001714 -0.000002909 13 1 -0.000006979 0.000000296 0.000053153 14 1 -0.000006981 -0.000000279 0.000053153 15 16 0.000067357 0.000000016 0.000037371 16 8 0.000381821 -0.000000018 -0.000199335 17 8 -0.000350793 -0.000000029 -0.000201445 18 1 -0.000004893 0.000031338 0.000013649 19 1 -0.000004893 -0.000031337 0.000013662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381821 RMS 0.000103456 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 = 0.043911181 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.02582 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741734 0.709661 -0.117700 2 6 0 -0.741699 -0.709718 -0.117580 3 6 0 -1.945254 -1.409165 -0.171957 4 6 0 -3.152900 -0.697965 -0.223372 5 6 0 -3.152934 0.697771 -0.223490 6 6 0 -1.945324 1.409040 -0.172196 7 6 0 0.603005 1.348414 -0.041442 8 6 0 0.603071 -1.348391 -0.041214 9 1 0 -1.950666 -2.497570 -0.171722 10 1 0 -4.095639 -1.242590 -0.262191 11 1 0 -4.095700 1.242344 -0.262402 12 1 0 -1.950789 2.497444 -0.172145 13 1 0 0.819989 1.951792 -0.947434 14 1 0 0.820085 -1.951912 -0.947104 15 16 0 1.746734 0.000057 0.161844 16 8 0 2.250893 0.000184 1.517362 17 8 0 2.690571 -0.000013 -0.934498 18 1 0 0.662245 -2.079768 0.791337 19 1 0 0.662142 2.079935 0.790985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413549 1.402447 0.000000 5 C 2.413549 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402447 7 C 1.490685 2.459660 3.756980 4.281072 3.816223 8 C 2.459660 1.490685 2.552401 3.816223 4.281072 9 H 3.427939 2.158923 1.088419 2.164859 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906613 3.414430 2.164859 13 H 2.161094 3.195491 4.420856 4.830044 4.228568 14 H 3.195491 2.161094 2.922761 4.228568 4.830044 15 S 2.602720 2.602720 3.965867 4.964074 4.964074 16 O 3.483188 3.483188 4.737902 5.720012 5.720012 17 O 3.598821 3.598821 4.904901 5.927815 5.927815 18 H 3.252449 2.161996 2.859492 4.182624 4.827027 19 H 2.161995 3.252449 4.460896 4.827027 4.182624 6 7 8 9 10 6 C 0.000000 7 C 2.552401 0.000000 8 C 3.756980 2.696804 0.000000 9 H 3.906613 4.618419 2.803430 0.000000 10 H 3.415127 5.370222 4.705093 2.486778 0.000000 11 H 2.158713 4.705093 5.370222 4.312348 2.484934 12 H 1.088419 2.803430 4.618419 4.995014 4.312348 13 H 2.922761 1.109942 3.429212 5.298592 5.902290 14 H 4.420856 3.429212 1.109942 2.928485 5.013640 15 S 3.965867 1.779749 1.779749 4.474390 5.988096 16 O 4.737902 2.638774 2.638774 5.171545 6.707440 17 O 4.904901 2.640783 2.640783 5.325476 6.931712 18 H 4.460896 3.528379 1.109754 2.815909 4.944516 19 H 2.859492 1.109754 3.528379 5.357902 5.897866 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013640 2.928485 0.000000 14 H 5.902290 5.298592 3.903704 0.000000 15 S 5.988096 4.474390 2.428708 2.428708 0.000000 16 O 6.707440 5.171545 3.454198 3.454198 1.446239 17 O 6.931712 5.325476 2.703477 2.703476 1.446649 18 H 5.897866 5.357903 4.393369 1.750268 2.428590 19 H 4.944516 2.815909 1.750268 4.393369 2.428590 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716085 3.379053 0.000000 19 H 2.716085 3.379053 4.159703 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262921 0.6768951 0.6010235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0123018201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101462793008 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 6 -0.000025018 0.000011788 0.000107697 2 6 -0.000025015 -0.000011769 0.000107697 3 6 -0.000009855 0.000018892 -0.000029355 4 6 0.000012442 -0.000008504 -0.000174901 5 6 0.000012442 0.000008477 -0.000174887 6 6 -0.000009851 -0.000018898 -0.000029351 7 6 -0.000013646 0.000012447 0.000225426 8 6 -0.000013644 -0.000012408 0.000225424 9 1 -0.000000737 0.000001698 -0.000002564 10 1 0.000011590 0.000003238 -0.000024162 11 1 0.000011592 -0.000003242 -0.000024159 12 1 -0.000000736 -0.000001699 -0.000002560 13 1 -0.000006667 -0.000001955 0.000049722 14 1 -0.000006666 0.000001956 0.000049722 15 16 0.000061489 -0.000000007 0.000033339 16 8 0.000330482 0.000000002 -0.000188792 17 8 -0.000319529 -0.000000018 -0.000167082 18 1 -0.000004339 0.000030040 0.000009394 19 1 -0.000004335 -0.000030037 0.000009392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330482 RMS 0.000091729 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 = 0.049722003 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.27010 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742472 0.709638 -0.111662 2 6 0 -0.742437 -0.709694 -0.111542 3 6 0 -1.945665 -1.409133 -0.173595 4 6 0 -3.152936 -0.697972 -0.233141 5 6 0 -3.152970 0.697777 -0.233259 6 6 0 -1.945734 1.409008 -0.173833 7 6 0 0.601711 1.348683 -0.028906 8 6 0 0.601777 -1.348658 -0.028677 9 1 0 -1.951050 -2.497540 -0.173444 10 1 0 -4.095383 -1.242598 -0.278469 11 1 0 -4.095444 1.242349 -0.278679 12 1 0 -1.951173 2.497415 -0.173867 13 1 0 0.818506 1.960732 -0.929135 14 1 0 0.818602 -1.960850 -0.928803 15 16 0 1.747112 0.000057 0.162382 16 8 0 2.265712 0.000184 1.512487 17 8 0 2.679228 -0.000014 -0.943936 18 1 0 0.659780 -2.072333 0.810718 19 1 0 0.659678 2.072503 0.810367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818141 2.429036 1.402426 7 C 1.490656 2.459772 3.757074 4.281107 3.816159 8 C 2.459772 1.490656 2.552277 3.816159 4.281107 9 H 3.427896 2.158928 1.088421 2.164841 3.414417 10 H 3.883434 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883434 3.415107 2.157601 1.089440 12 H 2.158928 3.427896 3.906552 3.414417 2.164841 13 H 2.161053 3.199403 4.423513 4.829644 4.225153 14 H 3.199403 2.161053 2.918202 4.225153 4.829644 15 S 2.603197 2.603197 3.966774 4.965295 4.965295 16 O 3.491469 3.491469 4.750236 5.735537 5.735537 17 O 3.592258 3.592258 4.895781 5.916629 5.916629 18 H 3.249071 2.161842 2.863049 4.185129 4.827055 19 H 2.161842 3.249071 4.458450 4.827055 4.185129 6 7 8 9 10 6 C 0.000000 7 C 2.552277 0.000000 8 C 3.757074 2.697342 0.000000 9 H 3.906552 4.618540 2.803179 0.000000 10 H 3.415107 5.370262 4.704993 2.486780 0.000000 11 H 2.158709 4.704993 5.370262 4.312340 2.484947 12 H 1.088421 2.803179 4.618540 4.994955 4.312340 13 H 2.918202 1.109963 3.436548 5.302613 5.901779 14 H 4.423514 3.436548 1.109963 2.920544 5.008600 15 S 3.966774 1.779699 1.779699 4.475173 5.989432 16 O 4.750235 2.638795 2.638796 5.182864 6.724252 17 O 4.895781 2.640519 2.640519 5.317026 6.919697 18 H 4.458450 3.523023 1.109799 2.822377 4.948370 19 H 2.863049 1.109799 3.523023 5.354352 5.897971 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008600 2.920544 0.000000 14 H 5.901779 5.302613 3.921582 0.000000 15 S 5.989432 4.475173 2.428573 2.428573 0.000000 16 O 6.724252 5.182863 3.449591 3.449591 1.446281 17 O 6.919697 5.317026 2.703152 2.703152 1.446644 18 H 5.897971 5.354351 4.395213 1.750311 2.428463 19 H 4.948370 2.822377 1.750311 4.395213 2.428463 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714189 3.384005 0.000000 19 H 2.714189 3.384004 4.144836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265673 0.6766323 0.6007683 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9970203936 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101506974990 A.U. after 12 cycles NFock= 11 Conv=0.85D-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=4.45D-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 6 -0.000022780 0.000011963 0.000093270 2 6 -0.000022781 -0.000011950 0.000093275 3 6 -0.000007418 0.000018720 -0.000025490 4 6 0.000014898 -0.000008428 -0.000151468 5 6 0.000014898 0.000008402 -0.000151483 6 6 -0.000007420 -0.000018725 -0.000025491 7 6 -0.000010361 0.000011172 0.000196133 8 6 -0.000010361 -0.000011141 0.000196139 9 1 -0.000000546 0.000001686 -0.000002227 10 1 0.000011781 0.000003231 -0.000020813 11 1 0.000011779 -0.000003233 -0.000020815 12 1 -0.000000548 -0.000001686 -0.000002229 13 1 -0.000006357 -0.000004143 0.000046251 14 1 -0.000006359 0.000004157 0.000046250 15 16 0.000056305 0.000000017 0.000029292 16 8 0.000280273 -0.000000019 -0.000177214 17 8 -0.000287419 -0.000000023 -0.000133757 18 1 -0.000003792 0.000028682 0.000005183 19 1 -0.000003792 -0.000028683 0.000005194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287419 RMS 0.000080186 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 = 0.057093005 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.51438 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743188 0.709618 -0.105629 2 6 0 -0.743153 -0.709673 -0.105509 3 6 0 -1.945997 -1.409106 -0.175231 4 6 0 -3.152840 -0.697979 -0.242896 5 6 0 -3.152875 0.697783 -0.243014 6 6 0 -1.946067 1.408980 -0.175470 7 6 0 0.600429 1.348917 -0.016352 8 6 0 0.600496 -1.348890 -0.016124 9 1 0 -1.951359 -2.497515 -0.175165 10 1 0 -4.094952 -1.242605 -0.294722 11 1 0 -4.095013 1.242353 -0.294932 12 1 0 -1.951482 2.497389 -0.175588 13 1 0 0.817045 1.969596 -0.910718 14 1 0 0.817142 -1.969709 -0.910385 15 16 0 1.747432 0.000057 0.162916 16 8 0 2.280416 0.000184 1.507452 17 8 0 2.667713 -0.000015 -0.953255 18 1 0 0.657337 -2.064772 0.830058 19 1 0 0.657235 2.064945 0.829709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429017 1.402408 7 C 1.490631 2.459869 3.757156 4.281137 3.816103 8 C 2.459869 1.490631 2.552169 3.816103 4.281137 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906499 3.414406 2.164826 13 H 2.161027 3.203289 4.426168 4.829278 4.221800 14 H 3.203288 2.161027 2.913703 4.221800 4.829278 15 S 2.603610 2.603610 3.967557 4.966348 4.966348 16 O 3.499645 3.499645 4.762362 5.750776 5.750776 17 O 3.585567 3.585567 4.886428 5.905133 5.905133 18 H 3.245647 2.161701 2.866680 4.187697 4.827101 19 H 2.161701 3.245647 4.455979 4.827101 4.187697 6 7 8 9 10 6 C 0.000000 7 C 2.552170 0.000000 8 C 3.757156 2.697807 0.000000 9 H 3.906499 4.618645 2.802962 0.000000 10 H 3.415089 5.370296 4.704906 2.486782 0.000000 11 H 2.158705 4.704907 5.370296 4.312332 2.484958 12 H 1.088422 2.802962 4.618645 4.994904 4.312332 13 H 2.913703 1.109979 3.443768 5.306616 5.901305 14 H 4.426168 3.443768 1.109979 2.912684 5.003637 15 S 3.967557 1.779656 1.779656 4.475849 5.990584 16 O 4.762362 2.638829 2.638828 5.193999 6.740748 17 O 4.886428 2.640277 2.640277 5.308367 6.907339 18 H 4.455980 3.517516 1.109839 2.828964 4.952307 19 H 2.866680 1.109839 3.517516 5.350755 5.898094 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003637 2.912683 0.000000 14 H 5.901304 5.306616 3.939305 0.000000 15 S 5.990584 4.475849 2.428455 2.428455 0.000000 16 O 6.740748 5.193999 3.444936 3.444936 1.446323 17 O 6.907339 5.308367 2.702989 2.702988 1.446635 18 H 5.898094 5.350755 4.396809 1.750348 2.428355 19 H 4.952307 2.828964 1.750348 4.396809 2.428355 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712433 3.388958 0.000000 19 H 2.712433 3.388959 4.129717 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268034 0.6764055 0.6005481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9838314114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101544963767 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=1.33D-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 6 -0.000020658 0.000012095 0.000079009 2 6 -0.000020657 -0.000012081 0.000079009 3 6 -0.000005380 0.000018572 -0.000021655 4 6 0.000016762 -0.000008377 -0.000128318 5 6 0.000016761 0.000008357 -0.000128307 6 6 -0.000005375 -0.000018576 -0.000021643 7 6 -0.000007145 0.000010047 0.000166982 8 6 -0.000007144 -0.000010018 0.000166983 9 1 -0.000000388 0.000001674 -0.000001892 10 1 0.000011902 0.000003223 -0.000017509 11 1 0.000011904 -0.000003225 -0.000017508 12 1 -0.000000386 -0.000001674 -0.000001889 13 1 -0.000006065 -0.000006297 0.000042739 14 1 -0.000006063 0.000006296 0.000042738 15 16 0.000051899 -0.000000009 0.000025408 16 8 0.000231059 0.000000004 -0.000164838 17 8 -0.000254516 -0.000000012 -0.000101378 18 1 -0.000003256 0.000027270 0.000001035 19 1 -0.000003253 -0.000027269 0.000001033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254516 RMS 0.000068852 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 42 Maximum DWI gradient std dev = 0.066810032 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 20.75867 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001429 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697492 0.732677 -0.667344 2 6 0 -0.697432 -0.732764 -0.667257 3 6 0 -1.846338 -1.414309 -0.077441 4 6 0 -2.895915 -0.725259 0.426744 5 6 0 -2.896002 0.725095 0.426618 6 6 0 -1.846498 1.414185 -0.077664 7 6 0 0.429158 1.421950 -1.023588 8 6 0 0.429329 -1.421911 -1.023501 9 1 0 -1.828293 -2.504188 -0.077708 10 1 0 -3.763457 -1.231524 0.848905 11 1 0 -3.763616 1.231330 0.848668 12 1 0 -1.828587 2.504066 -0.078123 13 1 0 1.142281 1.089442 -1.772343 14 1 0 1.142265 -1.089307 -1.772409 15 16 0 1.775500 0.000095 0.359265 16 8 0 1.377288 0.000357 1.724224 17 8 0 3.084198 -0.000288 -0.202325 18 1 0 0.543877 -2.475909 -0.798300 19 1 0 0.543451 2.475997 -0.798441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465442 0.000000 3 C 2.505471 1.460264 0.000000 4 C 2.855813 2.455651 1.352997 0.000000 5 C 2.455658 2.855806 2.435758 1.450355 0.000000 6 C 1.460270 2.505467 2.828494 2.435760 1.352998 7 C 1.367972 2.457432 3.757318 4.215457 3.693967 8 C 2.457402 1.368000 2.464498 3.694019 4.215484 9 H 3.479034 2.182741 1.090029 2.135152 3.438403 10 H 3.944266 3.456590 2.137023 1.089565 2.181551 11 H 3.456597 3.944259 3.396032 2.181551 1.089566 12 H 2.182745 3.479032 3.918415 3.438404 2.135153 13 H 2.175562 2.815350 4.251271 4.943293 4.612582 14 H 2.815226 2.175538 3.451129 4.612559 4.943215 15 S 2.776020 2.776008 3.912667 4.727875 4.727906 16 O 3.249708 3.249786 3.954623 4.524404 4.524383 17 O 3.880033 3.879872 5.130813 6.056654 6.056777 18 H 3.442843 2.143961 2.712888 4.049404 4.855885 19 H 2.143896 3.442841 4.622274 4.855755 4.049231 6 7 8 9 10 6 C 0.000000 7 C 2.464435 0.000000 8 C 3.757318 2.843861 0.000000 9 H 3.918415 4.626590 2.676323 0.000000 10 H 3.396033 5.303317 4.595824 2.494623 0.000000 11 H 2.137024 4.595762 5.303347 4.307870 2.462854 12 H 1.090028 2.676245 4.626578 5.008254 4.307869 13 H 3.451115 1.086159 2.715872 4.960874 6.026947 14 H 4.251157 2.715818 1.086170 3.701096 5.563957 15 S 3.912725 2.397205 2.397149 4.410182 5.695320 16 O 3.954555 3.235792 3.235964 4.449208 5.358262 17 O 5.131085 3.121934 3.121486 5.515217 7.036434 18 H 4.622341 3.906049 1.083857 2.479363 4.776494 19 H 2.712715 1.083868 3.906068 5.562991 5.916834 11 12 13 14 15 11 H 0.000000 12 H 2.494622 0.000000 13 H 5.563961 3.701026 0.000000 14 H 6.026862 4.960735 2.178749 0.000000 15 S 5.695372 4.410285 2.476165 2.476251 0.000000 16 O 5.358245 4.449118 3.669784 3.670020 1.421860 17 O 7.036621 5.515675 2.724612 2.724377 1.424105 18 H 5.916977 5.563037 3.744138 1.797114 2.997907 19 H 4.776295 2.479155 1.797114 3.744140 2.998052 16 17 18 19 16 O 0.000000 17 O 2.573934 0.000000 18 H 3.631748 3.596820 0.000000 19 H 3.631517 3.597602 4.951906 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9898872 0.6992466 0.6531713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4176600748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= 0.014226 0.000003 -0.026963 Rot= 0.999997 0.000009 -0.002398 -0.000003 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376766899393E-02 A.U. after 20 cycles NFock= 19 Conv=0.67D-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=1.94D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.90D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.71D-08 Max=8.63D-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=2.61D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000194305 0.000124192 -0.000130759 2 6 -0.000165385 -0.000135171 -0.000137375 3 6 0.000014075 -0.000144475 0.000078007 4 6 -0.000068578 0.000027124 0.000118921 5 6 -0.000067451 -0.000025425 0.000118131 6 6 0.000007589 0.000141526 0.000079315 7 6 -0.001446087 0.001564283 -0.002381983 8 6 -0.001471250 -0.001546981 -0.002377654 9 1 -0.000012484 -0.000011637 0.000025187 10 1 -0.000001609 0.000009758 0.000014216 11 1 -0.000001234 -0.000009990 0.000014520 12 1 -0.000012812 0.000011631 0.000025957 13 1 -0.000085220 0.000106245 0.000229990 14 1 -0.000083037 -0.000108251 0.000236027 15 16 0.003914962 -0.000004427 0.004262371 16 8 -0.000247029 -0.000000874 0.000980352 17 8 0.000431619 0.000003600 -0.000402175 18 1 -0.000258239 -0.000147936 -0.000375385 19 1 -0.000253525 0.000146806 -0.000377663 ------------------------------------------------------------------- Cartesian Forces: Max 0.004262371 RMS 0.000992261 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 = 0.000003588 at pt 22 Maximum DWI gradient std dev = 0.058288823 at pt 26 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.24422 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696191 0.734845 -0.668904 2 6 0 -0.696115 -0.734913 -0.668821 3 6 0 -1.847332 -1.414859 -0.076408 4 6 0 -2.895745 -0.726044 0.427190 5 6 0 -2.895840 0.725875 0.427069 6 6 0 -1.847506 1.414739 -0.076622 7 6 0 0.417702 1.430233 -1.036662 8 6 0 0.417844 -1.430205 -1.036555 9 1 0 -1.829125 -2.504833 -0.076273 10 1 0 -3.763706 -1.231177 0.849878 11 1 0 -3.763873 1.230966 0.849658 12 1 0 -1.829436 2.504716 -0.076663 13 1 0 1.147598 1.088740 -1.764256 14 1 0 1.147664 -1.088685 -1.764221 15 16 0 1.783999 0.000089 0.368534 16 8 0 1.376308 0.000352 1.728700 17 8 0 3.086219 -0.000269 -0.204029 18 1 0 0.527418 -2.486690 -0.821409 19 1 0 0.527133 2.486749 -0.821593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469758 0.000000 3 C 2.509464 1.462389 0.000000 4 C 2.858961 2.457578 1.351757 0.000000 5 C 2.457579 2.858962 2.436308 1.451919 0.000000 6 C 1.462388 2.509463 2.829599 2.436306 1.351756 7 C 1.363660 2.462469 3.761252 4.215605 3.690283 8 C 2.462455 1.363659 2.460313 3.690293 4.215611 9 H 3.482853 2.183447 1.090126 2.134302 3.439289 10 H 3.947353 3.458734 2.136407 1.089578 2.182203 11 H 3.458734 3.947353 3.395750 2.182204 1.089578 12 H 2.183445 3.482852 3.919616 3.439287 2.134301 13 H 2.173614 2.815132 4.252817 4.944138 4.613347 14 H 2.815100 2.173610 3.453275 4.613345 4.944118 15 S 2.787021 2.786988 3.922578 4.736108 4.736146 16 O 3.253188 3.253253 3.956399 4.524601 4.524585 17 O 3.881124 3.880951 5.133934 6.058802 6.058927 18 H 3.449458 2.142204 2.709850 4.046840 4.857773 19 H 2.142196 3.449460 4.627735 4.857736 4.046799 6 7 8 9 10 6 C 0.000000 7 C 2.460302 0.000000 8 C 3.761248 2.860437 0.000000 9 H 3.919615 4.631989 2.669426 0.000000 10 H 3.395748 5.303425 4.591689 2.494506 0.000000 11 H 2.136406 4.591675 5.303432 4.307760 2.462144 12 H 1.090126 2.669408 4.631982 5.009548 4.307758 13 H 3.453264 1.085707 2.721612 4.962251 6.027987 14 H 4.252784 2.721605 1.085712 3.703500 5.565553 15 S 3.922656 2.426242 2.426190 4.418953 5.703047 16 O 3.956344 3.257408 3.257573 4.450694 5.358054 17 O 5.134211 3.140158 3.139751 5.518130 7.038986 18 H 4.627755 3.924366 1.083723 2.471608 4.773181 19 H 2.709815 1.083723 3.924369 5.569860 5.918454 11 12 13 14 15 11 H 0.000000 12 H 2.494505 0.000000 13 H 5.565548 3.703470 0.000000 14 H 6.027964 4.962208 2.177426 0.000000 15 S 5.703106 4.419080 2.477693 2.477700 0.000000 16 O 5.358039 4.450614 3.665739 3.665894 1.419952 17 O 7.039173 5.518590 2.716340 2.716034 1.422535 18 H 5.918497 5.569877 3.749305 1.796668 3.029691 19 H 4.773134 2.471571 1.796668 3.749311 3.029783 16 17 18 19 16 O 0.000000 17 O 2.580550 0.000000 18 H 3.661836 3.620898 0.000000 19 H 3.661593 3.621541 4.973438 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9744794 0.6972136 0.6516881 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1089204754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000254 -0.000001 -0.000267 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318010468681E-02 A.U. after 15 cycles NFock= 14 Conv=0.95D-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=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.15D-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=5.04D-08 Max=5.96D-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=2.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053770 0.000359744 -0.000336470 2 6 0.000053528 -0.000357374 -0.000336408 3 6 -0.000140940 -0.000159516 0.000196535 4 6 -0.000024755 -0.000084157 0.000163097 5 6 -0.000025019 0.000083607 0.000163588 6 6 -0.000141514 0.000160419 0.000197523 7 6 -0.002756494 0.002280644 -0.003679101 8 6 -0.002756812 -0.002283261 -0.003677926 9 1 -0.000020718 -0.000013836 0.000036008 10 1 -0.000002463 0.000010642 0.000024599 11 1 -0.000002521 -0.000010772 0.000024670 12 1 -0.000020852 0.000013896 0.000036142 13 1 -0.000011208 0.000081229 0.000243919 14 1 -0.000011863 -0.000082177 0.000244899 15 16 0.006250409 -0.000000904 0.006830474 16 8 -0.000338711 -0.000000677 0.001653369 17 8 0.000712442 0.000002544 -0.000608778 18 1 -0.000408379 -0.000217490 -0.000587962 19 1 -0.000407900 0.000217437 -0.000588177 ------------------------------------------------------------------- Cartesian Forces: Max 0.006830474 RMS 0.001590045 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 = 0.000003096 at pt 14 Maximum DWI gradient std dev = 0.030100318 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 = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 0.48842 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695226 0.736665 -0.670401 2 6 0 -0.695150 -0.736727 -0.670318 3 6 0 -1.848250 -1.415305 -0.075519 4 6 0 -2.895645 -0.726671 0.427723 5 6 0 -2.895740 0.726500 0.427604 6 6 0 -1.848425 1.415187 -0.075731 7 6 0 0.406554 1.438128 -1.049876 8 6 0 0.406692 -1.438107 -1.049765 9 1 0 -1.829919 -2.505356 -0.074810 10 1 0 -3.763845 -1.230864 0.851056 11 1 0 -3.764012 1.230650 0.850838 12 1 0 -1.830234 2.505241 -0.075194 13 1 0 1.151641 1.089009 -1.757603 14 1 0 1.151708 -1.088971 -1.757562 15 16 0 1.792574 0.000088 0.377943 16 8 0 1.375462 0.000350 1.733388 17 8 0 3.088237 -0.000264 -0.205664 18 1 0 0.509991 -2.497323 -0.845965 19 1 0 0.509722 2.497373 -0.846162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473392 0.000000 3 C 2.512832 1.464204 0.000000 4 C 2.861656 2.459263 1.350742 0.000000 5 C 2.459264 2.861654 2.436739 1.453172 0.000000 6 C 1.464204 2.512830 2.830492 2.436738 1.350742 7 C 1.360136 2.467349 3.765049 4.215943 3.687073 8 C 2.467342 1.360136 2.456509 3.687078 4.215946 9 H 3.486109 2.184119 1.090205 2.133548 3.439955 10 H 3.949990 3.460583 2.135898 1.089583 2.182703 11 H 3.460584 3.949988 3.395491 2.182703 1.089583 12 H 2.184119 3.486107 3.920587 3.439954 2.133548 13 H 2.171883 2.815340 4.254450 4.944985 4.613875 14 H 2.815321 2.171880 3.454782 4.613871 4.944970 15 S 2.798342 2.798307 3.932502 4.744477 4.744516 16 O 3.257010 3.257073 3.958351 4.525006 4.524991 17 O 3.882479 3.882306 5.136943 6.060998 6.061122 18 H 3.455727 2.140774 2.706595 4.044237 4.859426 19 H 2.140767 3.455726 4.632814 4.859400 4.044211 6 7 8 9 10 6 C 0.000000 7 C 2.456505 0.000000 8 C 3.765048 2.876235 0.000000 9 H 3.920587 4.637201 2.663078 0.000000 10 H 3.395490 5.303705 4.587967 2.494318 0.000000 11 H 2.135898 4.587961 5.303709 4.307584 2.461514 12 H 1.090205 2.663072 4.637199 5.010596 4.307582 13 H 3.454777 1.085319 2.728058 4.963966 6.029006 14 H 4.254429 2.728058 1.085322 3.705119 5.566658 15 S 3.932582 2.455133 2.455082 4.427719 5.710768 16 O 3.958299 3.279108 3.279271 4.452259 5.357880 17 O 5.137219 3.158020 3.157623 5.520949 7.041453 18 H 4.632831 3.942087 1.083579 2.463722 4.769641 19 H 2.706575 1.083579 3.942090 5.576397 5.919769 11 12 13 14 15 11 H 0.000000 12 H 2.494317 0.000000 13 H 5.566658 3.705103 0.000000 14 H 6.028989 4.963940 2.177980 0.000000 15 S 5.710829 4.427851 2.481350 2.481358 0.000000 16 O 5.357866 4.452183 3.663645 3.663798 1.418173 17 O 7.041638 5.521407 2.710246 2.709947 1.421035 18 H 5.919800 5.576413 3.755606 1.796181 3.062684 19 H 4.769612 2.463706 1.796184 3.755617 3.062772 16 17 18 19 16 O 0.000000 17 O 2.587184 0.000000 18 H 3.693301 3.645907 0.000000 19 H 3.693062 3.646528 4.994696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9592605 0.6951049 0.6502171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7970251704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.237934163317E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-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=7.95D-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=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081142 0.000412273 -0.000428623 2 6 0.000081289 -0.000411223 -0.000428676 3 6 -0.000208095 -0.000147011 0.000222080 4 6 -0.000028346 -0.000103964 0.000215738 5 6 -0.000028372 0.000103816 0.000216111 6 6 -0.000208341 0.000147582 0.000222735 7 6 -0.003402359 0.002599177 -0.004502699 8 6 -0.003403345 -0.002601219 -0.004501303 9 1 -0.000022856 -0.000012927 0.000043241 10 1 -0.000000863 0.000010480 0.000036307 11 1 -0.000000871 -0.000010531 0.000036375 12 1 -0.000022906 0.000012975 0.000043353 13 1 -0.000007696 0.000089325 0.000217581 14 1 -0.000007635 -0.000089671 0.000217686 15 16 0.007669596 -0.000000342 0.008438977 16 8 -0.000337229 -0.000000540 0.002128762 17 8 0.000876180 0.000002025 -0.000698031 18 1 -0.000514803 -0.000253024 -0.000739644 19 1 -0.000514486 0.000252797 -0.000739968 ------------------------------------------------------------------- Cartesian Forces: Max 0.008438977 RMS 0.001947074 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 = 0.000002221 at pt 67 Maximum DWI gradient std dev = 0.016361939 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 0.73265 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694595 0.738168 -0.671855 2 6 0 -0.694519 -0.738228 -0.671772 3 6 0 -1.849113 -1.415640 -0.074769 4 6 0 -2.895624 -0.727160 0.428352 5 6 0 -2.895719 0.726989 0.428233 6 6 0 -1.849289 1.415524 -0.074980 7 6 0 0.395716 1.445518 -1.063295 8 6 0 0.395852 -1.445503 -1.063180 9 1 0 -1.830655 -2.505752 -0.073332 10 1 0 -3.763879 -1.230595 0.852463 11 1 0 -3.764047 1.230380 0.852248 12 1 0 -1.830971 2.505639 -0.073714 13 1 0 1.154283 1.090008 -1.752673 14 1 0 1.154351 -1.089980 -1.752629 15 16 0 1.801214 0.000088 0.387496 16 8 0 1.374811 0.000349 1.738323 17 8 0 3.090256 -0.000260 -0.207182 18 1 0 0.491794 -2.507587 -0.871810 19 1 0 0.491533 2.507630 -0.872016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476396 0.000000 3 C 2.515614 1.465738 0.000000 4 C 2.863943 2.460744 1.349934 0.000000 5 C 2.460745 2.863940 2.437058 1.454148 0.000000 6 C 1.465738 2.515611 2.831164 2.437058 1.349933 7 C 1.357331 2.471972 3.768642 4.216451 3.684357 8 C 2.471968 1.357330 2.453104 3.684359 4.216453 9 H 3.488822 2.184738 1.090269 2.132894 3.440428 10 H 3.952225 3.462180 2.135492 1.089580 2.183073 11 H 3.462181 3.952222 3.395254 2.183073 1.089580 12 H 2.184737 3.488820 3.921321 3.440428 2.132894 13 H 2.170325 2.815824 4.256058 4.945778 4.614180 14 H 2.815813 2.170323 3.455730 4.614176 4.945767 15 S 2.809990 2.809953 3.942444 4.752983 4.753023 16 O 3.261253 3.261315 3.960558 4.525695 4.525679 17 O 3.884108 3.883936 5.139864 6.063254 6.063377 18 H 3.461564 2.139622 2.703233 4.041651 4.860847 19 H 2.139616 3.461561 4.637486 4.860829 4.041634 6 7 8 9 10 6 C 0.000000 7 C 2.453103 0.000000 8 C 3.768643 2.891020 0.000000 9 H 3.921320 4.642121 2.657303 0.000000 10 H 3.395254 5.304144 4.584674 2.494088 0.000000 11 H 2.135492 4.584672 5.304146 4.307364 2.460975 12 H 1.090270 2.657303 4.642122 5.011391 4.307364 13 H 3.455728 1.084921 2.734855 4.965837 6.029946 14 H 4.256044 2.734860 1.084923 3.706038 5.567340 15 S 3.942526 2.483844 2.483794 4.436448 5.718482 16 O 3.960506 3.300940 3.301101 4.453948 5.357808 17 O 5.140139 3.175492 3.175102 5.523656 7.043844 18 H 4.637500 3.958905 1.083444 2.455879 4.765981 19 H 2.703222 1.083444 3.958908 5.582513 5.920869 11 12 13 14 15 11 H 0.000000 12 H 2.494087 0.000000 13 H 5.567341 3.706029 0.000000 14 H 6.029933 4.965821 2.179988 0.000000 15 S 5.718543 4.436582 2.487321 2.487331 0.000000 16 O 5.357794 4.453874 3.663747 3.663901 1.416529 17 O 7.044028 5.524112 2.706514 2.706220 1.419603 18 H 5.920891 5.582528 3.762646 1.795671 3.096589 19 H 4.765964 2.455873 1.795674 3.762659 3.096675 16 17 18 19 16 O 0.000000 17 O 2.593789 0.000000 18 H 3.725890 3.671570 0.000000 19 H 3.725655 3.672176 5.015217 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9442531 0.6929098 0.6487625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4823748699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000342 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146127853412E-02 A.U. after 13 cycles NFock= 12 Conv=0.77D-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= 40 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=3.11D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048717 0.000397126 -0.000486652 2 6 0.000048813 -0.000396572 -0.000486608 3 6 -0.000241189 -0.000113755 0.000212335 4 6 -0.000040582 -0.000096461 0.000263320 5 6 -0.000040502 0.000096510 0.000263640 6 6 -0.000241210 0.000114149 0.000212785 7 6 -0.003696546 0.002619170 -0.004950316 8 6 -0.003697169 -0.002620962 -0.004949272 9 1 -0.000022566 -0.000010038 0.000046361 10 1 0.000001663 0.000009254 0.000046502 11 1 0.000001677 -0.000009266 0.000046564 12 1 -0.000022574 0.000010073 0.000046442 13 1 -0.000021042 0.000096339 0.000166231 14 1 -0.000021016 -0.000096579 0.000166279 15 16 0.008399403 0.000000030 0.009317924 16 8 -0.000257720 -0.000000445 0.002441534 17 8 0.000956154 0.000001649 -0.000692183 18 1 -0.000577252 -0.000255177 -0.000832311 19 1 -0.000577056 0.000254956 -0.000832574 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317924 RMS 0.002128801 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 = 0.000001575 at pt 45 Maximum DWI gradient std dev = 0.011085118 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.97690 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694267 0.739404 -0.673327 2 6 0 -0.694191 -0.739463 -0.673244 3 6 0 -1.849943 -1.415868 -0.074136 4 6 0 -2.895667 -0.727540 0.429083 5 6 0 -2.895762 0.727369 0.428965 6 6 0 -1.850118 1.415752 -0.074346 7 6 0 0.385127 1.452324 -1.076920 8 6 0 0.385262 -1.452314 -1.076803 9 1 0 -1.831335 -2.506028 -0.071867 10 1 0 -3.763815 -1.230374 0.854101 11 1 0 -3.763982 1.230159 0.853888 12 1 0 -1.831651 2.505916 -0.072246 13 1 0 1.155665 1.091450 -1.749411 14 1 0 1.155733 -1.091428 -1.749366 15 16 0 1.809892 0.000088 0.397179 16 8 0 1.374414 0.000348 1.743510 17 8 0 3.092271 -0.000257 -0.208538 18 1 0 0.473089 -2.517268 -0.898659 19 1 0 0.472833 2.517304 -0.898873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478867 0.000000 3 C 2.517899 1.467044 0.000000 4 C 2.865902 2.462065 1.349282 0.000000 5 C 2.462066 2.865899 2.437276 1.454910 0.000000 6 C 1.467044 2.517896 2.831620 2.437276 1.349282 7 C 1.355077 2.476249 3.771954 4.217044 3.682048 8 C 2.476247 1.355077 2.450063 3.682048 4.217045 9 H 3.491061 2.185293 1.090322 2.132316 3.440741 10 H 3.954135 3.463578 2.135167 1.089570 2.183350 11 H 3.463578 3.954132 3.395030 2.183350 1.089570 12 H 2.185293 3.491059 3.921827 3.440741 2.132316 13 H 2.168903 2.816441 4.257565 4.946498 4.614318 14 H 2.816435 2.168902 3.456262 4.614314 4.946490 15 S 2.821947 2.821909 3.952400 4.761591 4.761630 16 O 3.265998 3.266059 3.963078 4.526713 4.526698 17 O 3.886000 3.885829 5.142713 6.065550 6.065673 18 H 3.466901 2.138678 2.699889 4.039126 4.862038 19 H 2.138673 3.466898 4.641694 4.862024 4.039115 6 7 8 9 10 6 C 0.000000 7 C 2.450064 0.000000 8 C 3.771955 2.904638 0.000000 9 H 3.921826 4.646654 2.652077 0.000000 10 H 3.395031 5.304661 4.581756 2.493830 0.000000 11 H 2.135167 4.581756 5.304663 4.307115 2.460533 12 H 1.090322 2.652080 4.646656 5.011944 4.307115 13 H 3.456262 1.084528 2.741652 4.967713 6.030789 14 H 4.257557 2.741658 1.084531 3.706437 5.567702 15 S 3.952483 2.512352 2.512303 4.445128 5.726170 16 O 3.963027 3.322913 3.323073 4.455822 5.357903 17 O 5.142986 3.192602 3.192217 5.526252 7.046155 18 H 4.641706 3.974566 1.083317 2.448282 4.762312 19 H 2.699883 1.083317 3.974568 5.588112 5.921756 11 12 13 14 15 11 H 0.000000 12 H 2.493829 0.000000 13 H 5.567704 3.706433 0.000000 14 H 6.030779 4.967703 2.182877 0.000000 15 S 5.726232 4.445263 2.495382 2.495394 0.000000 16 O 5.357889 4.455748 3.665903 3.666058 1.415007 17 O 7.046338 5.526706 2.704913 2.704623 1.418235 18 H 5.921773 5.588126 3.769951 1.795195 3.131026 19 H 4.762302 2.448283 1.795198 3.769965 3.131111 16 17 18 19 16 O 0.000000 17 O 2.600293 0.000000 18 H 3.759233 3.697529 0.000000 19 H 3.759003 3.698125 5.034572 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9294931 0.6906306 0.6473307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1667325681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.492390655097E-03 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-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= 39 RMS=6.26D-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 6 -0.000016940 0.000349997 -0.000532546 2 6 -0.000016867 -0.000349749 -0.000532463 3 6 -0.000254960 -0.000074569 0.000186549 4 6 -0.000053779 -0.000078738 0.000305419 5 6 -0.000053650 0.000078898 0.000305700 6 6 -0.000254872 0.000074847 0.000186855 7 6 -0.003761703 0.002449661 -0.005136961 8 6 -0.003762135 -0.002451265 -0.005136155 9 1 -0.000021088 -0.000006551 0.000046390 10 1 0.000004435 0.000007577 0.000054934 11 1 0.000004459 -0.000007566 0.000054993 12 1 -0.000021074 0.000006577 0.000046449 13 1 -0.000042457 0.000097342 0.000107158 14 1 -0.000042438 -0.000097509 0.000107181 15 16 0.008638806 0.000000274 0.009674305 16 8 -0.000121416 -0.000000382 0.002631800 17 8 0.000979377 0.000001370 -0.000618001 18 1 -0.000601913 -0.000234645 -0.000875698 19 1 -0.000601784 0.000234431 -0.000875909 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674305 RMS 0.002189445 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 = 0.000001110 at pt 45 Maximum DWI gradient std dev = 0.008580834 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.22114 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694237 0.740416 -0.674883 2 6 0 -0.694161 -0.740474 -0.674800 3 6 0 -1.850757 -1.415999 -0.073604 4 6 0 -2.895759 -0.727836 0.429925 5 6 0 -2.895853 0.727666 0.429808 6 6 0 -1.850932 1.415884 -0.073813 7 6 0 0.374742 1.458484 -1.090762 8 6 0 0.374876 -1.458478 -1.090643 9 1 0 -1.831966 -2.506197 -0.070432 10 1 0 -3.763655 -1.230200 0.855976 11 1 0 -3.763821 1.229985 0.855765 12 1 0 -1.832280 2.506085 -0.070810 13 1 0 1.155888 1.093062 -1.747768 14 1 0 1.155957 -1.093044 -1.747723 15 16 0 1.818587 0.000089 0.406982 16 8 0 1.374337 0.000348 1.748958 17 8 0 3.094282 -0.000254 -0.209689 18 1 0 0.454154 -2.526185 -0.926238 19 1 0 0.453901 2.526216 -0.926459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480890 0.000000 3 C 2.519761 1.468157 0.000000 4 C 2.867588 2.463252 1.348754 0.000000 5 C 2.463253 2.867585 2.437406 1.455503 0.000000 6 C 1.468157 2.519759 2.831883 2.437407 1.348754 7 C 1.353254 2.480120 3.774932 4.217661 3.680085 8 C 2.480119 1.353253 2.447369 3.680084 4.217661 9 H 3.492890 2.185781 1.090364 2.131802 3.440925 10 H 3.955778 3.464809 2.134905 1.089556 2.183561 11 H 3.464810 3.955775 3.394815 2.183561 1.089556 12 H 2.185780 3.492888 3.922128 3.440926 2.131802 13 H 2.167580 2.817054 4.258888 4.947106 4.614321 14 H 2.817051 2.167581 3.456487 4.614318 4.947099 15 S 2.834220 2.834182 3.962367 4.770268 4.770308 16 O 3.271346 3.271407 3.965981 4.528114 4.528098 17 O 3.888171 3.888001 5.145509 6.067872 6.067994 18 H 3.471695 2.137899 2.696686 4.036726 4.863020 19 H 2.137895 3.471692 4.645414 4.863009 4.036718 6 7 8 9 10 6 C 0.000000 7 C 2.447371 0.000000 8 C 3.774934 2.916963 0.000000 9 H 3.922128 4.650734 2.647394 0.000000 10 H 3.394816 5.305200 4.579179 2.493557 0.000000 11 H 2.134905 4.579180 5.305200 4.306851 2.460185 12 H 1.090365 2.647399 4.650738 5.012282 4.306851 13 H 3.456488 1.084149 2.748117 4.969445 6.031495 14 H 4.258882 2.748125 1.084151 3.706479 5.567822 15 S 3.962450 2.540638 2.540591 4.453754 5.733814 16 O 3.965930 3.345051 3.345210 4.457951 5.358230 17 O 5.145780 3.209378 3.208998 5.528748 7.048384 18 H 4.645424 3.988855 1.083196 2.441136 4.758759 19 H 2.696683 1.083196 3.988858 5.593134 5.922458 11 12 13 14 15 11 H 0.000000 12 H 2.493556 0.000000 13 H 5.567825 3.706477 0.000000 14 H 6.031487 4.969440 2.186106 0.000000 15 S 5.733876 4.453890 2.505336 2.505349 0.000000 16 O 5.358215 4.457877 3.669991 3.670146 1.413597 17 O 7.048565 5.529199 2.705254 2.704966 1.416927 18 H 5.922471 5.593146 3.777074 1.794786 3.165630 19 H 4.758752 2.441141 1.794788 3.777089 3.165715 16 17 18 19 16 O 0.000000 17 O 2.606628 0.000000 18 H 3.792991 3.723445 0.000000 19 H 3.792765 3.724033 5.052401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149968 0.6882673 0.6459254 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8512091862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481931752518E-03 A.U. after 13 cycles NFock= 12 Conv=0.51D-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= 39 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 6 -0.000099396 0.000293284 -0.000578881 2 6 -0.000099340 -0.000293235 -0.000578772 3 6 -0.000258904 -0.000038488 0.000155198 4 6 -0.000063454 -0.000059690 0.000342091 5 6 -0.000063304 0.000059912 0.000342341 6 6 -0.000258765 0.000038689 0.000155407 7 6 -0.003681167 0.002167252 -0.005140409 8 6 -0.003681478 -0.002168696 -0.005139779 9 1 -0.000019137 -0.000003296 0.000044351 10 1 0.000007197 0.000005838 0.000061801 11 1 0.000007227 -0.000005814 0.000061855 12 1 -0.000019112 0.000003317 0.000044395 13 1 -0.000065176 0.000090430 0.000048486 14 1 -0.000065166 -0.000090556 0.000048500 15 16 0.008533333 0.000000445 0.009659687 16 8 0.000053245 -0.000000347 0.002730690 17 8 0.000965779 0.000001155 -0.000497582 18 1 -0.000596235 -0.000200442 -0.000879607 19 1 -0.000596147 0.000200241 -0.000879773 ------------------------------------------------------------------- Cartesian Forces: Max 0.009659687 RMS 0.002167504 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= -0.0001831649 Current lowest Hessian eigenvalue = 0.0000547517 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000778 at pt 45 Maximum DWI gradient std dev = 0.007303920 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.46539 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694518 0.741239 -0.676593 2 6 0 -0.694441 -0.741298 -0.676509 3 6 0 -1.851572 -1.416049 -0.073161 4 6 0 -2.895886 -0.728067 0.430891 5 6 0 -2.895980 0.727897 0.430774 6 6 0 -1.851747 1.415935 -0.073369 7 6 0 0.364531 1.463945 -1.104829 8 6 0 0.364664 -1.463943 -1.104708 9 1 0 -1.832555 -2.506275 -0.069040 10 1 0 -3.763396 -1.230067 0.858109 11 1 0 -3.763561 1.229854 0.857899 12 1 0 -1.832869 2.506164 -0.069417 13 1 0 1.155033 1.094594 -1.747700 14 1 0 1.155102 -1.094580 -1.747655 15 16 0 1.827274 0.000089 0.416893 16 8 0 1.374647 0.000347 1.754684 17 8 0 3.096294 -0.000252 -0.210590 18 1 0 0.435263 -2.534196 -0.954280 19 1 0 0.435012 2.534221 -0.954505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482537 0.000000 3 C 2.521269 1.469105 0.000000 4 C 2.869042 2.464319 1.348325 0.000000 5 C 2.464321 2.869039 2.437467 1.455964 0.000000 6 C 1.469106 2.521267 2.831984 2.437468 1.348325 7 C 1.351767 2.483541 3.777542 4.218255 3.678421 8 C 2.483541 1.351767 2.445012 3.678419 4.218254 9 H 3.494367 2.186199 1.090399 2.131344 3.441011 10 H 3.957192 3.465895 2.134695 1.089538 2.183724 11 H 3.465896 3.957189 3.394610 2.183724 1.089538 12 H 2.186199 3.494365 3.922260 3.441012 2.131344 13 H 2.166326 2.817535 4.259940 4.947555 4.614209 14 H 2.817534 2.166327 3.456495 4.614206 4.947549 15 S 2.846831 2.846792 3.972343 4.778980 4.779019 16 O 3.277419 3.277478 3.969343 4.529952 4.529936 17 O 3.890658 3.890489 5.148276 6.070209 6.070330 18 H 3.475916 2.137258 2.693740 4.034520 4.863826 19 H 2.137254 3.475912 4.648642 4.863818 4.034515 6 7 8 9 10 6 C 0.000000 7 C 2.445016 0.000000 8 C 3.777543 2.927888 0.000000 9 H 3.922259 4.654320 2.643263 0.000000 10 H 3.394611 5.305715 4.576923 2.493282 0.000000 11 H 2.134695 4.576925 5.305715 4.306583 2.459921 12 H 1.090399 2.643268 4.654324 5.012439 4.306583 13 H 3.456496 1.083788 2.753948 4.970899 6.032017 14 H 4.259936 2.753957 1.083790 3.706309 5.567763 15 S 3.972426 2.568682 2.568635 4.462325 5.741388 16 O 3.969293 3.367383 3.367541 4.460412 5.358848 17 O 5.148546 3.225843 3.225467 5.531161 7.050525 18 H 4.648650 4.001600 1.083076 2.434631 4.755443 19 H 2.693739 1.083076 4.001602 5.597545 5.923011 11 12 13 14 15 11 H 0.000000 12 H 2.493282 0.000000 13 H 5.567765 3.706309 0.000000 14 H 6.032010 4.970896 2.189174 0.000000 15 S 5.741449 4.462461 2.517004 2.517018 0.000000 16 O 5.358833 4.460339 3.675908 3.676064 1.412288 17 O 7.050705 5.531610 2.707377 2.707092 1.415679 18 H 5.923021 5.597556 3.783609 1.794465 3.200064 19 H 4.755439 2.434637 1.794467 3.783624 3.200147 16 17 18 19 16 O 0.000000 17 O 2.612733 0.000000 18 H 3.826857 3.749004 0.000000 19 H 3.826635 3.749584 5.068416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9007687 0.6858183 0.6445484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5364611650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143119648118E-02 A.U. after 13 cycles NFock= 12 Conv=0.45D-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= 39 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 6 -0.000190116 0.000238052 -0.000630767 2 6 -0.000190075 -0.000238128 -0.000630652 3 6 -0.000258367 -0.000010383 0.000122819 4 6 -0.000067551 -0.000042986 0.000373915 5 6 -0.000067397 0.000043240 0.000374135 6 6 -0.000258203 0.000010529 0.000122958 7 6 -0.003508470 0.001826702 -0.005015511 8 6 -0.003508711 -0.001828007 -0.005015011 9 1 -0.000017118 -0.000000713 0.000041033 10 1 0.000009905 0.000004285 0.000067476 11 1 0.000009935 -0.000004253 0.000067526 12 1 -0.000017089 0.000000729 0.000041063 13 1 -0.000085881 0.000076404 -0.000005448 14 1 -0.000085873 -0.000076500 -0.000005437 15 16 0.008189793 0.000000558 0.009385013 16 8 0.000250511 -0.000000328 0.002762668 17 8 0.000929974 0.000000988 -0.000348808 18 1 -0.000567666 -0.000159845 -0.000853420 19 1 -0.000567601 0.000159656 -0.000853550 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385013 RMS 0.002090359 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 = 0.000000539 at pt 45 Maximum DWI gradient std dev = 0.006529412 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 1.70964 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695135 0.741906 -0.678529 2 6 0 -0.695058 -0.741964 -0.678444 3 6 0 -1.852404 -1.416039 -0.072800 4 6 0 -2.896033 -0.728247 0.431997 5 6 0 -2.896127 0.728078 0.431881 6 6 0 -1.852578 1.415925 -0.073008 7 6 0 0.354477 1.468661 -1.119120 8 6 0 0.354610 -1.468663 -1.118998 9 1 0 -1.833115 -2.506284 -0.067701 10 1 0 -3.763027 -1.229971 0.860531 11 1 0 -3.763191 1.229758 0.860323 12 1 0 -1.833428 2.506173 -0.068077 13 1 0 1.153159 1.095820 -1.749172 14 1 0 1.153228 -1.095809 -1.749126 15 16 0 1.835925 0.000090 0.426896 16 8 0 1.375416 0.000346 1.760709 17 8 0 3.098314 -0.000250 -0.211195 18 1 0 0.416680 -2.541190 -0.982523 19 1 0 0.416432 2.541209 -0.982753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483870 0.000000 3 C 2.522480 1.469909 0.000000 4 C 2.870291 2.465271 1.347976 0.000000 5 C 2.465272 2.870288 2.437478 1.456325 0.000000 6 C 1.469909 2.522478 2.831964 2.437479 1.347976 7 C 1.350548 2.486480 3.779763 4.218790 3.677023 8 C 2.486481 1.350548 2.442992 3.677020 4.218789 9 H 3.495546 2.186550 1.090427 2.130940 3.441028 10 H 3.958404 3.466847 2.134527 1.089516 2.183853 11 H 3.466848 3.958401 3.394417 2.183852 1.089516 12 H 2.186550 3.495544 3.922261 3.441028 2.130940 13 H 2.165115 2.817768 4.260642 4.947795 4.613994 14 H 2.817769 2.165116 3.456363 4.613991 4.947791 15 S 2.859811 2.859773 3.982323 4.787686 4.787725 16 O 3.284353 3.284411 3.973251 4.532285 4.532268 17 O 3.893514 3.893345 5.151041 6.072550 6.072670 18 H 3.479549 2.136735 2.691153 4.032580 4.864498 19 H 2.136732 3.479546 4.651391 4.864492 4.032577 6 7 8 9 10 6 C 0.000000 7 C 2.442996 0.000000 8 C 3.779765 2.937324 0.000000 9 H 3.922261 4.657384 2.639701 0.000000 10 H 3.394418 5.306173 4.574980 2.493020 0.000000 11 H 2.134527 4.574982 5.306173 4.306325 2.459729 12 H 1.090427 2.639707 4.657388 5.012456 4.306325 13 H 3.456364 1.083452 2.758872 4.971954 6.032308 14 H 4.260640 2.758880 1.083454 3.706059 5.567573 15 S 3.982406 2.596451 2.596405 4.470838 5.748857 16 O 3.973202 3.389938 3.390095 4.463289 5.359813 17 O 5.151309 3.242016 3.241644 5.533514 7.052574 18 H 4.651399 4.012659 1.082956 2.428929 4.752483 19 H 2.691153 1.082955 4.012661 5.601335 5.923459 11 12 13 14 15 11 H 0.000000 12 H 2.493019 0.000000 13 H 5.567576 3.706060 0.000000 14 H 6.032302 4.971953 2.191630 0.000000 15 S 5.748917 4.470973 2.530230 2.530245 0.000000 16 O 5.359798 4.463217 3.683575 3.683730 1.411073 17 O 7.052752 5.533960 2.711156 2.710874 1.414491 18 H 5.923467 5.601345 3.789194 1.794242 3.234010 19 H 4.752481 2.428936 1.794244 3.789208 3.234093 16 17 18 19 16 O 0.000000 17 O 2.618546 0.000000 18 H 3.860557 3.773921 0.000000 19 H 3.860339 3.774494 5.082398 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868055 0.6832821 0.6432002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2228143727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233564675312E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-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= 37 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 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 6 -0.000283558 0.000189118 -0.000688779 2 6 -0.000283534 -0.000189277 -0.000688667 3 6 -0.000256378 0.000007976 0.000090669 4 6 -0.000065352 -0.000029795 0.000401616 5 6 -0.000065204 0.000030061 0.000401806 6 6 -0.000256209 -0.000007869 0.000090764 7 6 -0.003279506 0.001467395 -0.004801587 8 6 -0.003279701 -0.001468573 -0.004801182 9 1 -0.000015300 0.000001048 0.000036935 10 1 0.000012632 0.000003051 0.000072349 11 1 0.000012662 -0.000003015 0.000072393 12 1 -0.000015270 -0.000001034 0.000036957 13 1 -0.000102935 0.000057202 -0.000052414 14 1 -0.000102931 -0.000057281 -0.000052401 15 16 0.007687335 0.000000635 0.008932242 16 8 0.000457183 -0.000000323 0.002746504 17 8 0.000882404 0.000000854 -0.000185909 18 1 -0.000523194 -0.000118373 -0.000805598 19 1 -0.000523144 0.000118200 -0.000805697 ------------------------------------------------------------------- Cartesian Forces: Max 0.008932242 RMS 0.001977756 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 = 0.006028545 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 1.95388 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696123 0.742440 -0.680766 2 6 0 -0.696046 -0.742499 -0.680682 3 6 0 -1.853271 -1.415989 -0.072523 4 6 0 -2.896182 -0.728389 0.433262 5 6 0 -2.896276 0.728221 0.433147 6 6 0 -1.853445 1.415876 -0.072731 7 6 0 0.344576 1.472598 -1.133626 8 6 0 0.344708 -1.472602 -1.133503 9 1 0 -1.833657 -2.506244 -0.066428 10 1 0 -3.762529 -1.229903 0.863289 11 1 0 -3.762692 1.229692 0.863082 12 1 0 -1.833969 2.506134 -0.066803 13 1 0 1.150317 1.096546 -1.752147 14 1 0 1.150386 -1.096538 -1.752101 15 16 0 1.844509 0.000091 0.436972 16 8 0 1.376719 0.000345 1.767057 17 8 0 3.100351 -0.000248 -0.211455 18 1 0 0.398655 -2.547096 -1.010718 19 1 0 0.398407 2.547109 -1.010951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484940 0.000000 3 C 2.523444 1.470584 0.000000 4 C 2.871351 2.466104 1.347693 0.000000 5 C 2.466106 2.871348 2.437457 1.456609 0.000000 6 C 1.470584 2.523442 2.831865 2.437458 1.347693 7 C 1.349543 2.488917 3.781588 4.219241 3.675866 8 C 2.488918 1.349543 2.441310 3.675864 4.219240 9 H 3.496476 2.186838 1.090448 2.130592 3.441002 10 H 3.959430 3.467669 2.134394 1.089493 2.183956 11 H 3.467669 3.959427 3.394241 2.183956 1.089493 12 H 2.186838 3.496475 3.922175 3.441002 2.130592 13 H 2.163929 2.817656 4.260929 4.947784 4.613685 14 H 2.817658 2.163930 3.456152 4.613682 4.947780 15 S 2.873192 2.873153 3.992298 4.796337 4.796376 16 O 3.292296 3.292354 3.977800 4.535168 4.535152 17 O 3.896800 3.896632 5.153833 6.074888 6.075007 18 H 3.482592 2.136319 2.689011 4.030971 4.865080 19 H 2.136316 3.482589 4.653692 4.865075 4.030968 6 7 8 9 10 6 C 0.000000 7 C 2.441314 0.000000 8 C 3.781589 2.945200 0.000000 9 H 3.922175 4.659913 2.636729 0.000000 10 H 3.394242 5.306552 4.573344 2.492783 0.000000 11 H 2.134394 4.573347 5.306551 4.306087 2.459594 12 H 1.090448 2.636734 4.659917 5.012378 4.306087 13 H 3.456154 1.083144 2.762653 4.972509 6.032324 14 H 4.260928 2.762662 1.083146 3.705844 5.567296 15 S 3.992381 2.623900 2.623856 4.479289 5.756171 16 O 3.977751 3.412741 3.412897 4.466674 5.361174 17 O 5.154100 3.257909 3.257540 5.535836 7.054520 18 H 4.653699 4.021935 1.082831 2.424163 4.749984 19 H 2.689011 1.082830 4.021938 5.604517 5.923848 11 12 13 14 15 11 H 0.000000 12 H 2.492783 0.000000 13 H 5.567299 3.705845 0.000000 14 H 6.032319 4.972509 2.193084 0.000000 15 S 5.756231 4.479424 2.544869 2.544885 0.000000 16 O 5.361158 4.466602 3.692927 3.693081 1.409948 17 O 7.054697 5.536279 2.716491 2.716211 1.413364 18 H 5.923855 5.604526 3.793526 1.794120 3.267179 19 H 4.749983 2.424169 1.794122 3.793539 3.267261 16 17 18 19 16 O 0.000000 17 O 2.624008 0.000000 18 H 3.893854 3.797949 0.000000 19 H 3.893639 3.798516 5.094205 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730993 0.6806576 0.6418806 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9103716194 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000437 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318343127537E-02 A.U. after 13 cycles NFock= 12 Conv=0.30D-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=5.40D-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 6 -0.000375035 0.000148064 -0.000750638 2 6 -0.000375027 -0.000148272 -0.000750536 3 6 -0.000254679 0.000017006 0.000058340 4 6 -0.000056907 -0.000020157 0.000425902 5 6 -0.000056770 0.000020423 0.000426063 6 6 -0.000254514 -0.000016928 0.000058405 7 6 -0.003019456 0.001117724 -0.004527829 8 6 -0.003019623 -0.001118789 -0.004527492 9 1 -0.000013857 0.000002005 0.000032274 10 1 0.000015472 0.000002175 0.000076723 11 1 0.000015499 -0.000002138 0.000076759 12 1 -0.000013828 -0.000001994 0.000032289 13 1 -0.000115702 0.000035281 -0.000091250 14 1 -0.000115699 -0.000035348 -0.000091236 15 16 0.007085601 0.000000685 0.008363214 16 8 0.000662366 -0.000000325 0.002696254 17 8 0.000830272 0.000000745 -0.000020125 18 1 -0.000469076 -0.000079936 -0.000743519 19 1 -0.000469035 0.000079780 -0.000743596 ------------------------------------------------------------------- Cartesian Forces: Max 0.008363214 RMS 0.001844201 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 = 0.005658924 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.19811 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697518 0.742864 -0.683380 2 6 0 -0.697441 -0.742924 -0.683295 3 6 0 -1.854191 -1.415922 -0.072341 4 6 0 -2.896313 -0.728501 0.434709 5 6 0 -2.896406 0.728334 0.434594 6 6 0 -1.854364 1.415809 -0.072549 7 6 0 0.334834 1.475735 -1.148320 8 6 0 0.334965 -1.475743 -1.148196 9 1 0 -1.834200 -2.506178 -0.065245 10 1 0 -3.761877 -1.229854 0.866438 11 1 0 -3.762039 1.229644 0.866232 12 1 0 -1.834511 2.506068 -0.065619 13 1 0 1.146558 1.096618 -1.756580 14 1 0 1.146627 -1.096612 -1.756533 15 16 0 1.852983 0.000092 0.447093 16 8 0 1.378633 0.000345 1.773751 17 8 0 3.102419 -0.000247 -0.211326 18 1 0 0.381408 -2.551882 -1.038618 19 1 0 0.381161 2.551890 -1.038853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485789 0.000000 3 C 2.524206 1.471142 0.000000 4 C 2.872236 2.466816 1.347467 0.000000 5 C 2.466817 2.872233 2.437423 1.456835 0.000000 6 C 1.471142 2.524205 2.831731 2.437424 1.347467 7 C 1.348710 2.490841 3.783020 4.219591 3.674933 8 C 2.490842 1.348710 2.439968 3.674931 4.219590 9 H 3.497201 2.187069 1.090462 2.130299 3.440958 10 H 3.960283 3.468362 2.134290 1.089470 2.184039 11 H 3.468363 3.960280 3.394087 2.184039 1.089470 12 H 2.187068 3.497199 3.922045 3.440958 2.130299 13 H 2.162757 2.817124 4.260752 4.947485 4.613289 14 H 2.817126 2.162758 3.455917 4.613286 4.947482 15 S 2.886994 2.886956 4.002255 4.804875 4.804913 16 O 3.301398 3.301455 3.983091 4.538658 4.538642 17 O 3.900586 3.900418 5.156688 6.077212 6.077330 18 H 3.485058 2.136000 2.687377 4.029747 4.865617 19 H 2.135997 3.485055 4.655585 4.865613 4.029746 6 7 8 9 10 6 C 0.000000 7 C 2.439971 0.000000 8 C 3.783021 2.951479 0.000000 9 H 3.922045 4.661909 2.634360 0.000000 10 H 3.394088 5.306835 4.572015 2.492584 0.000000 11 H 2.134290 4.572018 5.306834 4.305878 2.459498 12 H 1.090462 2.634366 4.661912 5.012246 4.305878 13 H 3.455918 1.082869 2.765114 4.972491 6.032033 14 H 4.260751 2.765122 1.082871 3.705760 5.566968 15 S 4.002337 2.650971 2.650928 4.487672 5.763269 16 O 3.983043 3.435811 3.435965 4.470666 5.362970 17 O 5.156953 3.273532 3.273167 5.538162 7.056349 18 H 4.655591 4.029380 1.082700 2.420426 4.748031 19 H 2.687377 1.082699 4.029382 5.607120 5.924229 11 12 13 14 15 11 H 0.000000 12 H 2.492583 0.000000 13 H 5.566971 3.705761 0.000000 14 H 6.032028 4.972492 2.193230 0.000000 15 S 5.763328 4.487806 2.560777 2.560794 0.000000 16 O 5.362954 4.470596 3.703905 3.704058 1.408911 17 O 7.056525 5.538603 2.723291 2.723014 1.412304 18 H 5.924234 5.607128 3.796377 1.794094 3.299309 19 H 4.748031 2.420431 1.794096 3.796389 3.299389 16 17 18 19 16 O 0.000000 17 O 2.629062 0.000000 18 H 3.926542 3.820884 0.000000 19 H 3.926331 3.821445 5.103772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8596392 0.6779458 0.6405889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5990933180 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396855676502E-02 A.U. after 12 cycles NFock= 11 Conv=0.80D-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= 39 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 6 -0.000460087 0.000114798 -0.000812504 2 6 -0.000460089 -0.000115034 -0.000812413 3 6 -0.000254196 0.000018506 0.000024803 4 6 -0.000042753 -0.000013640 0.000447297 5 6 -0.000042632 0.000013897 0.000447428 6 6 -0.000254037 -0.000018450 0.000024851 7 6 -0.002746750 0.000798052 -0.004216509 8 6 -0.002746900 -0.000799014 -0.004216221 9 1 -0.000012930 0.000002309 0.000027063 10 1 0.000018508 0.000001637 0.000080770 11 1 0.000018532 -0.000001599 0.000080800 12 1 -0.000012903 -0.000002300 0.000027074 13 1 -0.000124062 0.000013077 -0.000121479 14 1 -0.000124062 -0.000013137 -0.000121464 15 16 0.006430504 0.000000717 0.007725565 16 8 0.000857212 -0.000000334 0.002622190 17 8 0.000778093 0.000000655 0.000139843 18 1 -0.000410742 -0.000047003 -0.000673518 19 1 -0.000410708 0.000046864 -0.000673578 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725565 RMS 0.001700479 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 = 0.005330250 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 2.44234 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699353 0.743197 -0.686437 2 6 0 -0.699276 -0.743258 -0.686352 3 6 0 -1.855182 -1.415857 -0.072277 4 6 0 -2.896402 -0.728593 0.436362 5 6 0 -2.896495 0.728426 0.436248 6 6 0 -1.855354 1.415743 -0.072484 7 6 0 0.325261 1.478078 -1.163162 8 6 0 0.325392 -1.478090 -1.163037 9 1 0 -1.834769 -2.506105 -0.064192 10 1 0 -3.761035 -1.229816 0.870043 11 1 0 -3.761196 1.229609 0.869839 12 1 0 -1.835078 2.505996 -0.064565 13 1 0 1.141942 1.095934 -1.762398 14 1 0 1.142010 -1.095930 -1.762350 15 16 0 1.861302 0.000093 0.457222 16 8 0 1.381231 0.000344 1.780814 17 8 0 3.104530 -0.000245 -0.210762 18 1 0 0.365120 -2.555561 -1.065993 19 1 0 0.364875 2.555564 -1.066232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486454 0.000000 3 C 2.524806 1.471596 0.000000 4 C 2.872954 2.467400 1.347288 0.000000 5 C 2.467401 2.872952 2.437392 1.457019 0.000000 6 C 1.471596 2.524804 2.831600 2.437392 1.347288 7 C 1.348018 2.492259 3.784074 4.219832 3.674207 8 C 2.492260 1.348017 2.438961 3.674204 4.219831 9 H 3.497759 2.187249 1.090470 2.130064 3.440915 10 H 3.960973 3.468929 2.134210 1.089447 2.184107 11 H 3.468930 3.960970 3.393959 2.184107 1.089447 12 H 2.187249 3.497758 3.921911 3.440915 2.130064 13 H 2.161592 2.816129 4.260088 4.946884 4.612816 14 H 2.816132 2.161594 3.455700 4.612814 4.946881 15 S 2.901226 2.901188 4.012173 4.813228 4.813267 16 O 3.311795 3.311851 3.989227 4.542801 4.542785 17 O 3.904933 3.904766 5.159639 6.079511 6.079628 18 H 3.486971 2.135770 2.686288 4.028947 4.866152 19 H 2.135767 3.486969 4.657121 4.866149 4.028946 6 7 8 9 10 6 C 0.000000 7 C 2.438964 0.000000 8 C 3.784075 2.956168 0.000000 9 H 3.921911 4.663387 2.632597 0.000000 10 H 3.393960 5.307017 4.570988 2.492430 0.000000 11 H 2.134210 4.570991 5.307015 4.305705 2.459425 12 H 1.090470 2.632602 4.663390 5.012101 4.305705 13 H 3.455701 1.082629 2.766150 4.971860 6.031421 14 H 4.260087 2.766157 1.082630 3.705880 5.566621 15 S 4.012255 2.677593 2.677551 4.495980 5.770075 16 O 3.989180 3.459156 3.459308 4.475375 5.365230 17 O 5.159903 3.288897 3.288535 5.540532 7.058043 18 H 4.657126 4.035006 1.082562 2.417760 4.746682 19 H 2.686288 1.082562 4.035008 5.609190 5.924643 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566624 3.705881 0.000000 14 H 6.031416 4.971861 2.191864 0.000000 15 S 5.770134 4.496114 2.577801 2.577818 0.000000 16 O 5.365214 4.475306 3.716439 3.716592 1.407965 17 O 7.058218 5.540970 2.731471 2.731197 1.411318 18 H 5.924647 5.609197 3.797610 1.794155 3.330182 19 H 4.746682 2.417765 1.794157 3.797621 3.330261 16 17 18 19 16 O 0.000000 17 O 2.633654 0.000000 18 H 3.958464 3.842581 0.000000 19 H 3.958257 3.843136 5.111125 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464123 0.6751502 0.6393236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2888623773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468933362447E-02 A.U. after 12 cycles NFock= 11 Conv=0.66D-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=7.77D-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= 37 RMS=4.91D-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 6 -0.000534562 0.000088546 -0.000869815 2 6 -0.000534575 -0.000088799 -0.000869734 3 6 -0.000255231 0.000014949 -0.000010916 4 6 -0.000023812 -0.000009589 0.000466073 5 6 -0.000023705 0.000009835 0.000466182 6 6 -0.000255087 -0.000014908 -0.000010877 7 6 -0.002475168 0.000522136 -0.003885312 8 6 -0.002475301 -0.000523003 -0.003885057 9 1 -0.000012626 0.000002147 0.000021212 10 1 0.000021762 0.000001377 0.000084516 11 1 0.000021783 -0.000001340 0.000084540 12 1 -0.000012601 -0.000002140 0.000021222 13 1 -0.000128270 -0.000007211 -0.000143174 14 1 -0.000128270 0.000007155 -0.000143155 15 16 0.005757638 0.000000737 0.007056677 16 8 0.001034682 -0.000000346 0.002531891 17 8 0.000728636 0.000000576 0.000287243 18 1 -0.000352662 -0.000020796 -0.000600736 19 1 -0.000352632 0.000020673 -0.000600782 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056677 RMS 0.001554617 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 = 0.004994078 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.68656 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701650 0.743453 -0.689995 2 6 0 -0.701573 -0.743515 -0.689910 3 6 0 -1.856264 -1.415808 -0.072360 4 6 0 -2.896424 -0.728669 0.438247 5 6 0 -2.896515 0.728504 0.438133 6 6 0 -1.856436 1.415695 -0.072568 7 6 0 0.315873 1.479660 -1.178092 8 6 0 0.316003 -1.479675 -1.177966 9 1 0 -1.835397 -2.506042 -0.063329 10 1 0 -3.759963 -1.229783 0.874172 11 1 0 -3.760124 1.229577 0.873969 12 1 0 -1.835705 2.505933 -0.063702 13 1 0 1.136546 1.094459 -1.769494 14 1 0 1.136614 -1.094458 -1.769446 15 16 0 1.869412 0.000094 0.467315 16 8 0 1.384579 0.000343 1.788261 17 8 0 3.106699 -0.000243 -0.209726 18 1 0 0.349917 -2.558192 -1.092636 19 1 0 0.349674 2.558189 -1.092877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486969 0.000000 3 C 2.525275 1.471956 0.000000 4 C 2.873518 2.467859 1.347150 0.000000 5 C 2.467860 2.873515 2.437375 1.457172 0.000000 6 C 1.471957 2.525274 2.831503 2.437376 1.347150 7 C 1.347439 2.493196 3.784780 4.219966 3.673671 8 C 2.493197 1.347439 2.438275 3.673668 4.219965 9 H 3.498186 2.187386 1.090471 2.129885 3.440889 10 H 3.961510 3.469374 2.134150 1.089425 2.184161 11 H 3.469375 3.961507 3.393860 2.184161 1.089425 12 H 2.187386 3.498185 3.921804 3.440890 2.129885 13 H 2.160437 2.814664 4.258945 4.945984 4.612280 14 H 2.814667 2.160438 3.455530 4.612278 4.945982 15 S 2.915872 2.915834 4.022026 4.821321 4.821359 16 O 3.323601 3.323656 3.996306 4.547635 4.547619 17 O 3.909893 3.909727 5.162722 6.081772 6.081889 18 H 3.488377 2.135620 2.685748 4.028584 4.866718 19 H 2.135617 3.488374 4.658355 4.866716 4.028583 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784780 2.959335 0.000000 9 H 3.921804 4.664383 2.631419 0.000000 10 H 3.393860 5.307100 4.570253 2.492328 0.000000 11 H 2.134150 4.570256 5.307098 4.305572 2.459361 12 H 1.090471 2.631423 4.664386 5.011974 4.305572 13 H 3.455531 1.082424 2.765748 4.970618 6.030495 14 H 4.258946 2.765755 1.082425 3.706245 5.566283 15 S 4.022107 2.703694 2.703654 4.504210 5.776504 16 O 3.996259 3.482781 3.482931 4.480914 5.367969 17 O 5.162984 3.304021 3.303663 5.542992 7.059579 18 H 4.658359 4.038899 1.082419 2.416152 4.745958 19 H 2.685748 1.082418 4.038901 5.610787 5.925127 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566285 3.706246 0.000000 14 H 6.030491 4.970620 2.188917 0.000000 15 S 5.776562 4.504343 2.595774 2.595792 0.000000 16 O 5.367953 4.480846 3.730447 3.730597 1.407111 17 O 7.059752 5.543428 2.740940 2.740669 1.410412 18 H 5.925130 5.610793 3.797207 1.794291 3.359633 19 H 4.745959 2.416156 1.794292 3.797217 3.359711 16 17 18 19 16 O 0.000000 17 O 2.637735 0.000000 18 H 3.989510 3.862962 0.000000 19 H 3.989306 3.863511 5.116381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334025 0.6722778 0.6380825 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9794958879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000420 0.000000 -0.000622 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534711551614E-02 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 37 RMS=4.72D-08 Max=5.35D-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 6 -0.000595049 0.000068173 -0.000918255 2 6 -0.000595070 -0.000068429 -0.000918181 3 6 -0.000257628 0.000008909 -0.000049203 4 6 -0.000001288 -0.000007320 0.000482140 5 6 -0.000001196 0.000007554 0.000482230 6 6 -0.000257496 -0.000008882 -0.000049165 7 6 -0.002214889 0.000297773 -0.003548372 8 6 -0.002215006 -0.000298556 -0.003548142 9 1 -0.000013001 0.000001715 0.000014656 10 1 0.000025201 0.000001318 0.000087856 11 1 0.000025219 -0.000001283 0.000087877 12 1 -0.000012979 -0.000001709 0.000014664 13 1 -0.000128836 -0.000023884 -0.000156799 14 1 -0.000128837 0.000023831 -0.000156780 15 16 0.005094633 0.000000750 0.006385940 16 8 0.001189503 -0.000000360 0.002430803 17 8 0.000683169 0.000000507 0.000417132 18 1 -0.000298237 -0.000001526 -0.000529181 19 1 -0.000298211 0.000001420 -0.000529220 ------------------------------------------------------------------- Cartesian Forces: Max 0.006385940 RMS 0.001412448 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 = 0.004631236 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 2.93077 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704414 0.743648 -0.694093 2 6 0 -0.704338 -0.743712 -0.694007 3 6 0 -1.857457 -1.415787 -0.072631 4 6 0 -2.896350 -0.728734 0.440388 5 6 0 -2.896442 0.728570 0.440275 6 6 0 -1.857628 1.415674 -0.072839 7 6 0 0.306681 1.480548 -1.193040 8 6 0 0.306810 -1.480566 -1.192913 9 1 0 -1.836127 -2.505999 -0.062738 10 1 0 -3.758620 -1.229749 0.878884 11 1 0 -3.758780 1.229545 0.878682 12 1 0 -1.836434 2.505890 -0.063111 13 1 0 1.130465 1.092233 -1.777729 14 1 0 1.130534 -1.092234 -1.777680 15 16 0 1.877261 0.000095 0.477324 16 8 0 1.388733 0.000341 1.796101 17 8 0 3.108936 -0.000242 -0.208189 18 1 0 0.335854 -2.559876 -1.118369 19 1 0 0.335611 2.559869 -1.118612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487360 0.000000 3 C 2.525645 1.472235 0.000000 4 C 2.873941 2.468197 1.347045 0.000000 5 C 2.468198 2.873939 2.437381 1.457304 0.000000 6 C 1.472235 2.525643 2.831461 2.437382 1.347045 7 C 1.346953 2.493697 3.785177 4.220003 3.673307 8 C 2.493698 1.346953 2.437884 3.673304 4.220001 9 H 3.498512 2.187488 1.090465 2.129760 3.440890 10 H 3.961909 3.469706 2.134107 1.089405 2.184203 11 H 3.469706 3.961907 3.393789 2.184203 1.089405 12 H 2.187488 3.498511 3.921745 3.440890 2.129760 13 H 2.159297 2.812765 4.257370 4.944816 4.611699 14 H 2.812768 2.159298 3.455425 4.611698 4.944814 15 S 2.930893 2.930856 4.031785 4.829070 4.829108 16 O 3.336890 3.336944 4.004413 4.553179 4.553164 17 O 3.915497 3.915332 5.165966 6.083980 6.084097 18 H 3.489332 2.135541 2.685725 4.028641 4.867338 19 H 2.135539 3.489330 4.659341 4.867336 4.028641 6 7 8 9 10 6 C 0.000000 7 C 2.437887 0.000000 8 C 3.785177 2.961114 0.000000 9 H 3.921744 4.664950 2.630777 0.000000 10 H 3.393790 5.307094 4.569790 2.492277 0.000000 11 H 2.134107 4.569793 5.307093 4.305480 2.459294 12 H 1.090466 2.630781 4.664952 5.011889 4.305480 13 H 3.455426 1.082253 2.764003 4.968816 6.029291 14 H 4.257370 2.764009 1.082254 3.706862 5.565974 15 S 4.031866 2.729209 2.729169 4.512363 5.782467 16 O 4.004368 3.506681 3.506829 4.487398 5.371187 17 O 5.166227 3.318931 3.318577 5.545595 7.060931 18 H 4.659345 4.041219 1.082271 2.415524 4.745837 19 H 2.685726 1.082271 4.041221 5.611981 5.925700 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 5.565976 3.706863 0.000000 14 H 6.029287 4.968817 2.184467 0.000000 15 S 5.782525 4.512495 2.614523 2.614542 0.000000 16 O 5.371172 4.487332 3.745823 3.745971 1.406354 17 O 7.061104 5.546029 2.751600 2.751332 1.409593 18 H 5.925702 5.611986 3.795268 1.794486 3.387569 19 H 4.745838 2.415528 1.794487 3.795277 3.387645 16 17 18 19 16 O 0.000000 17 O 2.641264 0.000000 18 H 4.019627 3.882028 0.000000 19 H 4.019427 3.882572 5.119745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8205902 0.6693387 0.6368626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6707592035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000406 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594525300369E-02 A.U. after 12 cycles NFock= 11 Conv=0.53D-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= 37 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.85D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639327 0.000052553 -0.000954436 2 6 -0.000639352 -0.000052809 -0.000954372 3 6 -0.000260948 0.000002595 -0.000089496 4 6 0.000023438 -0.000006261 0.000495013 5 6 0.000023518 0.000006482 0.000495088 6 6 -0.000260827 -0.000002580 -0.000089457 7 6 -0.001973061 0.000127219 -0.003216884 8 6 -0.001973160 -0.000127923 -0.003216666 9 1 -0.000014035 0.000001183 0.000007443 10 1 0.000028731 0.000001386 0.000090590 11 1 0.000028746 -0.000001352 0.000090606 12 1 -0.000014015 -0.000001179 0.000007451 13 1 -0.000126368 -0.000035917 -0.000163288 14 1 -0.000126369 0.000035867 -0.000163267 15 16 0.004462421 0.000000757 0.005736117 16 8 0.001318164 -0.000000374 0.002322803 17 8 0.000641884 0.000000445 0.000526200 18 1 -0.000249731 0.000011360 -0.000461706 19 1 -0.000249709 -0.000011452 -0.000461738 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736117 RMS 0.001278008 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 = 0.004244726 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 = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 3.17499 # 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 6 0 -0.707633 0.743794 -0.698748 2 6 0 -0.707557 -0.743859 -0.698662 3 6 0 -1.858776 -1.415796 -0.073134 4 6 0 -2.896155 -0.728792 0.442804 5 6 0 -2.896246 0.728629 0.442691 6 6 0 -1.858947 1.415683 -0.073341 7 6 0 0.297691 1.480841 -1.207931 8 6 0 0.297820 -1.480863 -1.207803 9 1 0 -1.837008 -2.505983 -0.062516 10 1 0 -3.756965 -1.229712 0.884225 11 1 0 -3.757124 1.229509 0.884024 12 1 0 -1.837314 2.505874 -0.062889 13 1 0 1.123810 1.089364 -1.786931 14 1 0 1.123879 -1.089369 -1.786881 15 16 0 1.884800 0.000096 0.487202 16 8 0 1.393727 0.000340 1.804331 17 8 0 3.111252 -0.000240 -0.206138 18 1 0 0.322911 -2.560754 -1.143056 19 1 0 0.322670 2.560742 -1.143300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487653 0.000000 3 C 2.525937 1.472445 0.000000 4 C 2.874244 2.468428 1.346968 0.000000 5 C 2.468429 2.874242 2.437412 1.457421 0.000000 6 C 1.472445 2.525935 2.831480 2.437413 1.346968 7 C 1.346544 2.493826 3.785317 4.219959 3.673093 8 C 2.493827 1.346544 2.437748 3.673090 4.219957 9 H 3.498761 2.187561 1.090455 2.129683 3.440920 10 H 3.962191 3.469939 2.134077 1.089388 2.184236 11 H 3.469940 3.962189 3.393747 2.184236 1.089388 12 H 2.187561 3.498760 3.921743 3.440920 2.129683 13 H 2.158181 2.810505 4.255438 4.943433 4.611095 14 H 2.810508 2.158183 3.455389 4.611094 4.943431 15 S 2.946230 2.946193 4.041422 4.836401 4.836439 16 O 3.351693 3.351746 4.013614 4.559438 4.559423 17 O 3.921751 3.921587 5.169397 6.086119 6.086235 18 H 3.489910 2.135523 2.686154 4.029073 4.868019 19 H 2.135521 3.489908 4.660131 4.868017 4.029073 6 7 8 9 10 6 C 0.000000 7 C 2.437750 0.000000 8 C 3.785317 2.961704 0.000000 9 H 3.921742 4.665156 2.630597 0.000000 10 H 3.393747 5.307019 4.569566 2.492272 0.000000 11 H 2.134077 4.569569 5.307017 4.305425 2.459221 12 H 1.090455 2.630601 4.665158 5.011857 4.305425 13 H 3.455389 1.082113 2.761108 4.966545 6.027865 14 H 4.255438 2.761114 1.082114 3.707705 5.565711 15 S 4.041501 2.754087 2.754049 4.520451 5.787881 16 O 4.013569 3.530851 3.530996 4.494933 5.374872 17 O 5.169657 3.333665 3.333313 5.548391 7.062074 18 H 4.660134 4.042195 1.082122 2.415743 4.746254 19 H 2.686154 1.082121 4.042196 5.612842 5.926366 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565713 3.707705 0.000000 14 H 6.027862 4.966547 2.178733 0.000000 15 S 5.787938 4.520581 2.633873 2.633892 0.000000 16 O 5.374857 4.494868 3.762445 3.762591 1.405697 17 O 7.062246 5.548823 2.763344 2.763078 1.408866 18 H 5.926368 5.612847 3.792015 1.794724 3.413970 19 H 4.746255 2.415746 1.794725 3.792023 3.414044 16 17 18 19 16 O 0.000000 17 O 2.644216 0.000000 18 H 4.048819 3.899857 0.000000 19 H 4.048624 3.900397 5.121496 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8079530 0.6663454 0.6356600 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3623752723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000391 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648824710134E-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=2.46D-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=2.09D-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= 37 RMS=4.41D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.68D-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 6 -0.000666698 0.000040677 -0.000976366 2 6 -0.000666724 -0.000040927 -0.000976308 3 6 -0.000264552 -0.000002445 -0.000130304 4 6 0.000048896 -0.000005989 0.000503874 5 6 0.000048966 0.000006200 0.000503937 6 6 -0.000264440 0.000002450 -0.000130260 7 6 -0.001753977 0.000007723 -0.002899404 8 6 -0.001754057 -0.000008357 -0.002899192 9 1 -0.000015613 0.000000677 -0.000000190 10 1 0.000032216 0.000001522 0.000092485 11 1 0.000032229 -0.000001489 0.000092499 12 1 -0.000015595 -0.000000675 -0.000000181 13 1 -0.000121601 -0.000043028 -0.000163886 14 1 -0.000121600 0.000042980 -0.000163865 15 16 0.003876058 0.000000761 0.005124103 16 8 0.001418878 -0.000000387 0.002210611 17 8 0.000604203 0.000000388 0.000612658 18 1 -0.000208304 0.000018880 -0.000400091 19 1 -0.000208286 -0.000018960 -0.000400120 ------------------------------------------------------------------- Cartesian Forces: Max 0.005124103 RMS 0.001153831 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 = 0.003854259 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.41920 # 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 6 0 -0.711276 0.743902 -0.703958 2 6 0 -0.711200 -0.743968 -0.703872 3 6 0 -1.860235 -1.415835 -0.073909 4 6 0 -2.895815 -0.728844 0.445505 5 6 0 -2.895906 0.728681 0.445392 6 6 0 -1.860406 1.415722 -0.074115 7 6 0 0.288899 1.480662 -1.222690 8 6 0 0.289028 -1.480687 -1.222561 9 1 0 -1.838089 -2.505995 -0.062759 10 1 0 -3.754965 -1.229670 0.890219 11 1 0 -3.755123 1.229470 0.890019 12 1 0 -1.838395 2.505886 -0.063131 13 1 0 1.116697 1.086019 -1.796915 14 1 0 1.116766 -1.086027 -1.796863 15 16 0 1.891988 0.000098 0.496906 16 8 0 1.399577 0.000338 1.812942 17 8 0 3.113650 -0.000239 -0.203574 18 1 0 0.311006 -2.560989 -1.166604 19 1 0 0.310765 2.560972 -1.166851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526170 1.472597 0.000000 4 C 2.874449 2.468571 1.346913 0.000000 5 C 2.468572 2.874447 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831557 2.437466 1.346913 7 C 1.346198 2.493662 3.785257 4.219858 3.673004 8 C 2.493663 1.346198 2.437815 3.673002 4.219856 9 H 3.498953 2.187611 1.090442 2.129644 3.440977 10 H 3.962377 3.470092 2.134057 1.089374 2.184261 11 H 3.470093 3.962375 3.393728 2.184260 1.089374 12 H 2.187611 3.498953 3.921797 3.440977 2.129644 13 H 2.157101 2.807989 4.253252 4.941905 4.610490 14 H 2.807992 2.157102 3.455413 4.610488 4.941903 15 S 2.961808 2.961772 4.050911 4.843249 4.843286 16 O 3.367993 3.368044 4.023944 4.566398 4.566383 17 O 3.928637 3.928473 5.173032 6.088172 6.088287 18 H 3.490187 2.135553 2.686940 4.029808 4.868752 19 H 2.135552 3.490185 4.660768 4.868751 4.029808 6 7 8 9 10 6 C 0.000000 7 C 2.437817 0.000000 8 C 3.785258 2.961349 0.000000 9 H 3.921797 4.665078 2.630784 0.000000 10 H 3.393729 5.306894 4.569543 2.492305 0.000000 11 H 2.134057 4.569546 5.306892 4.305403 2.459140 12 H 1.090442 2.630787 4.665080 5.011881 4.305403 13 H 3.455413 1.082001 2.757335 4.963932 6.026292 14 H 4.253252 2.757341 1.082002 3.708719 5.565501 15 S 4.050990 2.778305 2.778268 4.528488 5.792677 16 O 4.023901 3.555281 3.555423 4.503603 5.379000 17 O 5.173290 3.348265 3.347917 5.551428 7.062984 18 H 4.660771 4.042100 1.081974 2.416631 4.747109 19 H 2.686941 1.081973 4.042101 5.613443 5.927113 11 12 13 14 15 11 H 0.000000 12 H 2.492304 0.000000 13 H 5.565503 3.708719 0.000000 14 H 6.026289 4.963933 2.172045 0.000000 15 S 5.792733 4.528617 2.653661 2.653680 0.000000 16 O 5.378986 4.503541 3.780184 3.780326 1.405140 17 O 7.063155 5.551858 2.776060 2.775797 1.408236 18 H 5.927114 5.613448 3.787756 1.794990 3.438886 19 H 4.747110 2.416634 1.794992 3.787764 3.438958 16 17 18 19 16 O 0.000000 17 O 2.646579 0.000000 18 H 4.077141 3.916590 0.000000 19 H 4.076950 3.917125 5.121961 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7954670 0.6633120 0.6344700 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0540611720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000375 0.000000 -0.000603 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698110911281E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 35 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 6 -0.000678032 0.000031673 -0.000983515 2 6 -0.000678058 -0.000031915 -0.000983462 3 6 -0.000267713 -0.000005432 -0.000169422 4 6 0.000073611 -0.000006219 0.000507761 5 6 0.000073671 0.000006419 0.000507819 6 6 -0.000267608 0.000005428 -0.000169375 7 6 -0.001559450 -0.000067390 -0.002602093 8 6 -0.001559508 0.000066819 -0.002601883 9 1 -0.000017539 0.000000281 -0.000007841 10 1 0.000035491 0.000001682 0.000093324 11 1 0.000035502 -0.000001651 0.000093335 12 1 -0.000017522 -0.000000281 -0.000007833 13 1 -0.000115237 -0.000045626 -0.000160030 14 1 -0.000115235 0.000045580 -0.000160009 15 16 0.003345346 0.000000763 0.004561431 16 8 0.001491417 -0.000000398 0.002096199 17 8 0.000569134 0.000000335 0.000676050 18 1 -0.000174141 0.000022247 -0.000345215 19 1 -0.000174126 -0.000022316 -0.000345242 ------------------------------------------------------------------- Cartesian Forces: Max 0.004561431 RMS 0.001041229 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 = 0.003483320 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.66342 # 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 6 0 -0.715299 0.743981 -0.709699 2 6 0 -0.715223 -0.744049 -0.709612 3 6 0 -1.861842 -1.415897 -0.074989 4 6 0 -2.895313 -0.728890 0.448489 5 6 0 -2.895404 0.728729 0.448376 6 6 0 -1.862011 1.415784 -0.075195 7 6 0 0.280297 1.480142 -1.237251 8 6 0 0.280425 -1.480170 -1.237120 9 1 0 -1.839414 -2.506032 -0.063550 10 1 0 -3.752598 -1.229626 0.896861 11 1 0 -3.752755 1.229427 0.896662 12 1 0 -1.839719 2.505923 -0.063921 13 1 0 1.109239 1.082390 -1.807497 14 1 0 1.109308 -1.082401 -1.807444 15 16 0 1.898802 0.000100 0.506407 16 8 0 1.406275 0.000337 1.821911 17 8 0 3.116129 -0.000238 -0.200518 18 1 0 0.300006 -2.560750 -1.188967 19 1 0 0.299766 2.560729 -1.189216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488030 0.000000 3 C 2.526359 1.472705 0.000000 4 C 2.874580 2.468648 1.346874 0.000000 5 C 2.468649 2.874578 2.437536 1.457620 0.000000 6 C 1.472705 2.526358 2.831681 2.437537 1.346875 7 C 1.345903 2.493288 3.785056 4.219721 3.673014 8 C 2.493289 1.345903 2.438030 3.673012 4.219718 9 H 3.499104 2.187644 1.090426 2.129633 3.441055 10 H 3.962492 3.470185 2.134045 1.089362 2.184279 11 H 3.470186 3.962490 3.393729 2.184279 1.089362 12 H 2.187644 3.499103 3.921898 3.441055 2.129633 13 H 2.156066 2.805333 4.250923 4.940309 4.609903 14 H 2.805336 2.156068 3.455481 4.609902 4.940307 15 S 2.977549 2.977513 4.060235 4.849569 4.849606 16 O 3.385725 3.385775 4.035410 4.574027 4.574013 17 O 3.936111 3.935948 5.176875 6.090121 6.090236 18 H 3.490243 2.135621 2.687978 4.030762 4.869519 19 H 2.135619 3.490241 4.661288 4.869518 4.030762 6 7 8 9 10 6 C 0.000000 7 C 2.438032 0.000000 8 C 3.785056 2.960312 0.000000 9 H 3.921898 4.664797 2.631232 0.000000 10 H 3.393730 5.306742 4.569674 2.492363 0.000000 11 H 2.134045 4.569677 5.306740 4.305408 2.459053 12 H 1.090426 2.631234 4.664798 5.011955 4.305408 13 H 3.455481 1.081912 2.752994 4.961117 6.024652 14 H 4.250923 2.752999 1.081913 3.709832 5.565345 15 S 4.060312 2.801861 2.801826 4.536497 5.796809 16 O 4.035369 3.579961 3.580099 4.513463 5.383540 17 O 5.177132 3.362779 3.362433 5.554743 7.063642 18 H 4.661290 4.041228 1.081830 2.417991 4.748281 19 H 2.687978 1.081830 4.041229 5.613848 5.927914 11 12 13 14 15 11 H 0.000000 12 H 2.492362 0.000000 13 H 5.565347 3.709832 0.000000 14 H 6.024649 4.961119 2.164791 0.000000 15 S 5.796865 4.536624 2.673745 2.673763 0.000000 16 O 5.383526 4.513403 3.798904 3.799042 1.404683 17 O 7.063812 5.555171 2.789636 2.789376 1.407703 18 H 5.927914 5.613851 3.782844 1.795271 3.462426 19 H 4.748282 2.417992 1.795272 3.782851 3.462496 16 17 18 19 16 O 0.000000 17 O 2.648361 0.000000 18 H 4.104678 3.932404 0.000000 19 H 4.104493 3.932934 5.121479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831104 0.6602529 0.6332878 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7455847675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000361 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742891702487E-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=1.48D-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= 35 RMS=4.15D-08 Max=4.50D-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 6 -0.000675437 0.000024827 -0.000976622 2 6 -0.000675462 -0.000025061 -0.000976571 3 6 -0.000269724 -0.000006259 -0.000204406 4 6 0.000096213 -0.000006780 0.000505806 5 6 0.000096267 0.000006972 0.000505858 6 6 -0.000269627 0.000006247 -0.000204354 7 6 -0.001389284 -0.000107225 -0.002328963 8 6 -0.001389320 0.000106710 -0.002328751 9 1 -0.000019568 0.000000039 -0.000015021 10 1 0.000038383 0.000001844 0.000092957 11 1 0.000038393 -0.000001814 0.000092967 12 1 -0.000019552 -0.000000040 -0.000015012 13 1 -0.000107924 -0.000044610 -0.000153158 14 1 -0.000107922 0.000044567 -0.000153136 15 16 0.002875531 0.000000763 0.004054863 16 8 0.001536876 -0.000000408 0.001981074 17 8 0.000535549 0.000000287 0.000717049 18 1 -0.000146701 0.000022670 -0.000297277 19 1 -0.000146690 -0.000022730 -0.000297303 ------------------------------------------------------------------- Cartesian Forces: Max 0.004054863 RMS 0.000940564 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 = 0.003157038 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 = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 3.90765 # 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 6 0 -0.719651 0.744039 -0.715926 2 6 0 -0.719575 -0.744108 -0.715840 3 6 0 -1.863596 -1.415974 -0.076391 4 6 0 -2.894640 -0.728932 0.451741 5 6 0 -2.894730 0.728773 0.451629 6 6 0 -1.863766 1.415861 -0.076597 7 6 0 0.271866 1.479407 -1.251560 8 6 0 0.271995 -1.479439 -1.251428 9 1 0 -1.841013 -2.506089 -0.064940 10 1 0 -3.749858 -1.229580 0.904116 11 1 0 -3.750015 1.229384 0.903917 12 1 0 -1.841316 2.505980 -0.065310 13 1 0 1.101537 1.078671 -1.818511 14 1 0 1.101607 -1.078685 -1.818456 15 16 0 1.905231 0.000102 0.515685 16 8 0 1.413791 0.000335 1.831210 17 8 0 3.118681 -0.000236 -0.197007 18 1 0 0.289760 -2.560197 -1.210141 19 1 0 0.289520 2.560172 -1.210392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526514 1.472781 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468681 2.874658 2.437617 1.457705 0.000000 6 C 1.472781 2.526513 2.831834 2.437618 1.346848 7 C 1.345651 2.492784 3.784766 4.219569 3.673096 8 C 2.492785 1.345651 2.438337 3.673094 4.219567 9 H 3.499224 2.187663 1.090409 2.129642 3.441146 10 H 3.962557 3.470238 2.134038 1.089353 2.184292 11 H 3.470239 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499223 3.922033 3.441147 2.129642 13 H 2.155087 2.802652 4.248559 4.938715 4.609351 14 H 2.802655 2.155089 3.455573 4.609350 4.938714 15 S 2.993379 2.993344 4.069383 4.855341 4.855377 16 O 3.404788 3.404836 4.047980 4.582286 4.582273 17 O 3.944112 3.943950 5.180921 6.091953 6.092068 18 H 3.490148 2.135713 2.689159 4.031846 4.870295 19 H 2.135711 3.490146 4.661717 4.870294 4.031846 6 7 8 9 10 6 C 0.000000 7 C 2.438339 0.000000 8 C 3.784766 2.958846 0.000000 9 H 3.922033 4.664387 2.631837 0.000000 10 H 3.393744 5.306583 4.569912 2.492435 0.000000 11 H 2.134038 4.569915 5.306580 4.305430 2.458964 12 H 1.090409 2.631840 4.664389 5.012069 4.305430 13 H 3.455573 1.081840 2.748391 4.958238 6.023019 14 H 4.248560 2.748395 1.081841 3.710972 5.565239 15 S 4.069460 2.824779 2.824745 4.544498 5.800261 16 O 4.047941 3.604874 3.605008 4.524522 5.388457 17 O 5.181177 3.377244 3.376901 5.558355 7.064035 18 H 4.661719 4.039856 1.081692 2.419629 4.749646 19 H 2.689159 1.081692 4.039857 5.614110 5.928738 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565240 3.710972 0.000000 14 H 6.023017 4.958240 2.157356 0.000000 15 S 5.800316 4.544623 2.694013 2.694032 0.000000 16 O 5.388444 4.524464 3.818479 3.818613 1.404321 17 O 7.064204 5.558780 2.803959 2.803701 1.407264 18 H 5.928739 5.614113 3.777626 1.795556 3.484731 19 H 4.749647 2.419631 1.795557 3.777632 3.484798 16 17 18 19 16 O 0.000000 17 O 2.649588 0.000000 18 H 4.131535 3.947484 0.000000 19 H 4.131355 3.948010 5.120368 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7708672 0.6571813 0.6321088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4368222504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000348 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783653286993E-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=2.50D-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= 37 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-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 6 -0.000661703 0.000019596 -0.000957306 2 6 -0.000661728 -0.000019820 -0.000957257 3 6 -0.000269986 -0.000005291 -0.000233093 4 6 0.000115555 -0.000007561 0.000497460 5 6 0.000115606 0.000007744 0.000497513 6 6 -0.000269896 0.000005273 -0.000233038 7 6 -0.001241899 -0.000121630 -0.002082156 8 6 -0.001241911 0.000121166 -0.002081941 9 1 -0.000021453 -0.000000035 -0.000021258 10 1 0.000040735 0.000001993 0.000091327 11 1 0.000040744 -0.000001964 0.000091337 12 1 -0.000021438 0.000000033 -0.000021248 13 1 -0.000100230 -0.000041128 -0.000144543 14 1 -0.000100225 0.000041087 -0.000144520 15 16 0.002468047 0.000000765 0.003607086 16 8 0.001557380 -0.000000416 0.001866503 17 8 0.000502426 0.000000239 0.000737214 18 1 -0.000125016 0.000021217 -0.000256027 19 1 -0.000125008 -0.000021269 -0.000256053 ------------------------------------------------------------------- Cartesian Forces: Max 0.003607086 RMS 0.000851494 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 = 0.002901437 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 = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 4.15188 # 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 6 0 -0.724278 0.744081 -0.722586 2 6 0 -0.724202 -0.744152 -0.722499 3 6 0 -1.865494 -1.416058 -0.078115 4 6 0 -2.893795 -0.728970 0.455232 5 6 0 -2.893884 0.728811 0.455120 6 6 0 -1.865662 1.415945 -0.078321 7 6 0 0.263589 1.478567 -1.265583 8 6 0 0.263717 -1.478601 -1.265450 9 1 0 -1.842899 -2.506160 -0.066942 10 1 0 -3.746757 -1.229535 0.911919 11 1 0 -3.746913 1.229342 0.911721 12 1 0 -1.843201 2.506051 -0.067311 13 1 0 1.093673 1.075027 -1.829824 14 1 0 1.093742 -1.075044 -1.829767 15 16 0 1.911283 0.000104 0.524738 16 8 0 1.422075 0.000332 1.840805 17 8 0 3.121292 -0.000235 -0.193098 18 1 0 0.280114 -2.559464 -1.230157 19 1 0 0.279875 2.559435 -1.230411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488233 0.000000 3 C 2.526641 1.472832 0.000000 4 C 2.874706 2.468686 1.346830 0.000000 5 C 2.468687 2.874705 2.437702 1.457781 0.000000 6 C 1.472833 2.526641 2.832002 2.437702 1.346830 7 C 1.345435 2.492217 3.784432 4.219418 3.673226 8 C 2.492218 1.345435 2.438691 3.673223 4.219416 9 H 3.499321 2.187672 1.090393 2.129660 3.441243 10 H 3.962593 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499321 3.922187 3.441243 2.129660 13 H 2.154169 2.800044 4.246251 4.937183 4.608844 14 H 2.800047 2.154171 3.455669 4.608843 4.937182 15 S 3.009236 3.009202 4.078356 4.860571 4.860607 16 O 3.425050 3.425096 4.061591 4.591124 4.591112 17 O 3.952565 3.952404 5.185152 6.093656 6.093770 18 H 3.489963 2.135819 2.690392 4.032981 4.871055 19 H 2.135818 3.489961 4.662074 4.871055 4.032982 6 7 8 9 10 6 C 0.000000 7 C 2.438693 0.000000 8 C 3.784432 2.957168 0.000000 9 H 3.922187 4.663912 2.632514 0.000000 10 H 3.393767 5.306430 4.570215 2.492511 0.000000 11 H 2.134036 4.570218 5.306428 4.305464 2.458877 12 H 1.090393 2.632516 4.663913 5.012210 4.305464 13 H 3.455669 1.081782 2.743785 4.955411 6.021454 14 H 4.246252 2.743790 1.081783 3.712076 5.565172 15 S 4.078432 2.847104 2.847071 4.552507 5.803045 16 O 4.061553 3.630002 3.630131 4.536744 5.393721 17 O 5.185407 3.391688 3.391347 5.562262 7.064158 18 H 4.662076 4.038220 1.081563 2.421383 4.751093 19 H 2.690392 1.081563 4.038221 5.614274 5.929556 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565173 3.712075 0.000000 14 H 6.021452 4.955413 2.150070 0.000000 15 S 5.803100 4.552630 2.714389 2.714408 0.000000 16 O 5.393709 4.536690 3.838793 3.838923 1.404050 17 O 7.064327 5.562686 2.818918 2.818662 1.406915 18 H 5.929556 5.614278 3.772400 1.795836 3.505961 19 H 4.751094 2.421384 1.795837 3.772406 3.506026 16 17 18 19 16 O 0.000000 17 O 2.650302 0.000000 18 H 4.157817 3.961999 0.000000 19 H 4.157643 3.962522 5.118899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587284 0.6541083 0.6309288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1277903141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000336 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820843542181E-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=1.17D-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= 37 RMS=4.07D-08 Max=4.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.81D-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 6 -0.000639766 0.000015586 -0.000927664 2 6 -0.000639783 -0.000015796 -0.000927614 3 6 -0.000268071 -0.000003114 -0.000254023 4 6 0.000130807 -0.000008476 0.000482668 5 6 0.000130855 0.000008650 0.000482720 6 6 -0.000267982 0.000003089 -0.000253967 7 6 -0.001114959 -0.000119717 -0.001862242 8 6 -0.001114952 0.000119297 -0.001862025 9 1 -0.000022987 0.000000046 -0.000026202 10 1 0.000042423 0.000002123 0.000088478 11 1 0.000042432 -0.000002096 0.000088488 12 1 -0.000022973 -0.000000050 -0.000026192 13 1 -0.000092605 -0.000036288 -0.000135201 14 1 -0.000092600 0.000036250 -0.000135178 15 16 0.002121324 0.000000767 0.003217486 16 8 0.001555778 -0.000000423 0.001753648 17 8 0.000468999 0.000000196 0.000738756 18 1 -0.000107972 0.000018762 -0.000220955 19 1 -0.000107968 -0.000018808 -0.000220982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003217486 RMS 0.000773197 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 = 0.002745889 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 = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 4.39612 # 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 6 0 -0.729127 0.744112 -0.729614 2 6 0 -0.729051 -0.744184 -0.729526 3 6 0 -1.867521 -1.416142 -0.080142 4 6 0 -2.892788 -0.729003 0.458918 5 6 0 -2.892877 0.728846 0.458806 6 6 0 -1.867689 1.416029 -0.080348 7 6 0 0.255442 1.477703 -1.279306 8 6 0 0.255570 -1.477740 -1.279171 9 1 0 -1.845063 -2.506238 -0.069525 10 1 0 -3.743321 -1.229493 0.920179 11 1 0 -3.743477 1.229302 0.919982 12 1 0 -1.845364 2.506129 -0.069894 13 1 0 1.085702 1.071578 -1.841335 14 1 0 1.085772 -1.071598 -1.841276 15 16 0 1.916986 0.000106 0.533579 16 8 0 1.431060 0.000330 1.850657 17 8 0 3.123940 -0.000234 -0.188859 18 1 0 0.270931 -2.558656 -1.249084 19 1 0 0.270692 2.558623 -1.249340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488297 0.000000 3 C 2.526748 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468682 2.874734 2.437785 1.457849 0.000000 6 C 1.472869 2.526747 2.832171 2.437785 1.346818 7 C 1.345248 2.491639 3.784086 4.219280 3.673382 8 C 2.491640 1.345248 2.439054 3.673380 4.219278 9 H 3.499401 2.187674 1.090378 2.129681 3.441339 10 H 3.962613 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962612 3.393794 2.184310 1.089339 12 H 2.187674 3.499400 3.922347 3.441339 2.129681 13 H 2.153314 2.797577 4.244064 4.935750 4.608384 14 H 2.797580 2.153316 3.455755 4.608383 4.935749 15 S 3.025081 3.025047 4.087164 4.865295 4.865330 16 O 3.446363 3.446408 4.076152 4.600491 4.600480 17 O 3.961388 3.961228 5.189538 6.095222 6.095336 18 H 3.489733 2.135933 2.691605 4.034106 4.871779 19 H 2.135931 3.489732 4.662375 4.871779 4.034107 6 7 8 9 10 6 C 0.000000 7 C 2.439055 0.000000 8 C 3.784086 2.955443 0.000000 9 H 3.922347 4.663419 2.633194 0.000000 10 H 3.393794 5.306294 4.570547 2.492584 0.000000 11 H 2.134035 4.570550 5.306292 4.305503 2.458795 12 H 1.090379 2.633196 4.663420 5.012367 4.305503 13 H 3.455755 1.081732 2.739373 4.952722 6.019996 14 H 4.244065 2.739378 1.081734 3.713097 5.565133 15 S 4.087237 2.868897 2.868865 4.560538 5.805209 16 O 4.076117 3.655321 3.655446 4.550051 5.399303 17 O 5.189792 3.406120 3.405782 5.566443 7.064016 18 H 4.662377 4.036501 1.081443 2.423125 4.752536 19 H 2.691605 1.081443 4.036501 5.614374 5.930341 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565134 3.713096 0.000000 14 H 6.019994 4.952724 2.143176 0.000000 15 S 5.805262 4.560658 2.734831 2.734849 0.000000 16 O 5.399293 4.550000 3.859747 3.859873 1.403859 17 O 7.064185 5.566866 2.834409 2.834155 1.406647 18 H 5.930341 5.614377 3.767387 1.796106 3.526279 19 H 4.752537 2.423126 1.796108 3.767393 3.526343 16 17 18 19 16 O 0.000000 17 O 2.650560 0.000000 18 H 4.183623 3.976086 0.000000 19 H 4.183455 3.976606 5.117279 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7466923 0.6510424 0.6297443 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8186319825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000328 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854863339271E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 36 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612276 0.000012514 -0.000889949 2 6 -0.000612289 -0.000012712 -0.000889899 3 6 -0.000263738 -0.000000338 -0.000266668 4 6 0.000141492 -0.000009418 0.000461897 5 6 0.000141536 0.000009583 0.000461946 6 6 -0.000263652 0.000000309 -0.000266609 7 6 -0.001005883 -0.000108852 -0.001668527 8 6 -0.001005856 0.000108472 -0.001668305 9 1 -0.000024029 0.000000247 -0.000029674 10 1 0.000043371 0.000002231 0.000084552 11 1 0.000043379 -0.000002205 0.000084562 12 1 -0.000024016 -0.000000251 -0.000029664 13 1 -0.000085380 -0.000031002 -0.000125853 14 1 -0.000085373 0.000030967 -0.000125830 15 16 0.001831522 0.000000768 0.002882948 16 8 0.001535365 -0.000000426 0.001643635 17 8 0.000434872 0.000000155 0.000724307 18 1 -0.000094524 0.000015950 -0.000191420 19 1 -0.000094522 -0.000015991 -0.000191447 ------------------------------------------------------------------- Cartesian Forces: Max 0.002882948 RMS 0.000704571 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 = 0.002712447 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 = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.64037 # 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 6 0 -0.734152 0.744135 -0.736940 2 6 0 -0.734076 -0.744209 -0.736852 3 6 0 -1.869663 -1.416223 -0.082437 4 6 0 -2.891637 -0.729032 0.462750 5 6 0 -2.891726 0.728876 0.462638 6 6 0 -1.869830 1.416109 -0.082642 7 6 0 0.247404 1.476870 -1.292731 8 6 0 0.247532 -1.476911 -1.292594 9 1 0 -1.847483 -2.506318 -0.072625 10 1 0 -3.739595 -1.229455 0.928790 11 1 0 -3.739750 1.229267 0.928594 12 1 0 -1.847782 2.506209 -0.072993 13 1 0 1.077658 1.068397 -1.852981 14 1 0 1.077729 -1.068421 -1.852919 15 16 0 1.922377 0.000108 0.542232 16 8 0 1.440671 0.000327 1.860730 17 8 0 3.126602 -0.000233 -0.184367 18 1 0 0.262096 -2.557843 -1.267013 19 1 0 0.261857 2.557807 -1.267272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526837 1.472895 0.000000 4 C 2.874756 2.468673 1.346808 0.000000 5 C 2.468673 2.874754 2.437862 1.457908 0.000000 6 C 1.472895 2.526836 2.832331 2.437862 1.346808 7 C 1.345086 2.491083 3.783751 4.219158 3.673548 8 C 2.491084 1.345086 2.439401 3.673546 4.219156 9 H 3.499467 2.187671 1.090366 2.129702 3.441429 10 H 3.962626 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962625 3.393821 2.184317 1.089334 12 H 2.187670 3.499467 3.922504 3.441429 2.129702 13 H 2.152522 2.795294 4.242035 4.934437 4.607969 14 H 2.795296 2.152523 3.455820 4.607969 4.934436 15 S 3.040889 3.040857 4.095824 4.869569 4.869603 16 O 3.468573 3.468615 4.091555 4.610337 4.610327 17 O 3.970496 3.970337 5.194042 6.096647 6.096761 18 H 3.489491 2.136047 2.692752 4.035178 4.872454 19 H 2.136046 3.489490 4.662630 4.872455 4.035179 6 7 8 9 10 6 C 0.000000 7 C 2.439403 0.000000 8 C 3.783750 2.953781 0.000000 9 H 3.922504 4.662939 2.633836 0.000000 10 H 3.393821 5.306177 4.570882 2.492649 0.000000 11 H 2.134036 4.570885 5.306175 4.305544 2.458722 12 H 1.090366 2.633838 4.662940 5.012527 4.305544 13 H 3.455820 1.081690 2.735276 4.950223 6.018663 14 H 4.242037 2.735280 1.081691 3.714009 5.565110 15 S 4.095896 2.890234 2.890203 4.568596 5.806822 16 O 4.091522 3.680813 3.680932 4.564328 5.405186 17 O 5.194295 3.420539 3.420202 5.570859 7.063623 18 H 4.662632 4.034822 1.081333 2.424777 4.753914 19 H 2.692752 1.081333 4.034822 5.614433 5.931076 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565111 3.714009 0.000000 14 H 6.018662 4.950226 2.136818 0.000000 15 S 5.806874 4.568714 2.755329 2.755347 0.000000 16 O 5.405176 4.564280 3.881263 3.881384 1.403737 17 O 7.063791 5.571279 2.850336 2.850083 1.406450 18 H 5.931076 5.614436 3.762727 1.796363 3.545845 19 H 4.753915 2.424778 1.796365 3.762732 3.545906 16 17 18 19 16 O 0.000000 17 O 2.650431 0.000000 18 H 4.209044 3.989848 0.000000 19 H 4.208884 3.990365 5.115650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7347621 0.6479888 0.6285521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5095653954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000321 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886064078134E-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=2.52D-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= 36 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.98D-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 6 -0.000581392 0.000010188 -0.000846388 2 6 -0.000581402 -0.000010374 -0.000846338 3 6 -0.000256991 0.000002534 -0.000271362 4 6 0.000147529 -0.000010301 0.000436063 5 6 0.000147572 0.000010455 0.000436113 6 6 -0.000256911 -0.000002565 -0.000271305 7 6 -0.000912177 -0.000094302 -0.001499362 8 6 -0.000912135 0.000093957 -0.001499138 9 1 -0.000024519 0.000000517 -0.000031677 10 1 0.000043559 0.000002314 0.000079751 11 1 0.000043567 -0.000002290 0.000079761 12 1 -0.000024506 -0.000000522 -0.000031667 13 1 -0.000078764 -0.000025892 -0.000116955 14 1 -0.000078755 0.000025860 -0.000116931 15 16 0.001593254 0.000000769 0.002598622 16 8 0.001499681 -0.000000430 0.001537521 17 8 0.000399984 0.000000117 0.000696774 18 1 -0.000083795 0.000013203 -0.000166727 19 1 -0.000083796 -0.000013239 -0.000166754 ------------------------------------------------------------------- Cartesian Forces: Max 0.002598622 RMS 0.000644412 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 = 0.002803914 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.88462 # 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 6 0 -0.739313 0.744153 -0.744498 2 6 0 -0.739237 -0.744228 -0.744410 3 6 0 -1.871899 -1.416295 -0.084956 4 6 0 -2.890369 -0.729057 0.466671 5 6 0 -2.890457 0.728903 0.466560 6 6 0 -1.872065 1.416181 -0.085160 7 6 0 0.239450 1.476101 -1.305877 8 6 0 0.239579 -1.476145 -1.305738 9 1 0 -1.850121 -2.506397 -0.076150 10 1 0 -3.735630 -1.229421 0.937637 11 1 0 -3.735784 1.229235 0.937442 12 1 0 -1.850419 2.506287 -0.076516 13 1 0 1.069555 1.065516 -1.864731 14 1 0 1.069626 -1.065543 -1.864666 15 16 0 1.927509 0.000111 0.550734 16 8 0 1.450830 0.000324 1.870990 17 8 0 3.129248 -0.000233 -0.179704 18 1 0 0.253518 -2.557069 -1.284057 19 1 0 0.253279 2.557030 -1.284319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526912 1.472915 0.000000 4 C 2.874773 2.468667 1.346800 0.000000 5 C 2.468667 2.874772 2.437931 1.457960 0.000000 6 C 1.472915 2.526911 2.832477 2.437931 1.346800 7 C 1.344943 2.490570 3.783438 4.219054 3.673712 8 C 2.490570 1.344943 2.439719 3.673710 4.219052 9 H 3.499522 2.187664 1.090355 2.129720 3.441511 10 H 3.962637 3.470312 2.134037 1.089330 2.184322 11 H 3.470313 3.962635 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.151789 2.793209 4.240181 4.933246 4.607594 14 H 2.793212 2.151791 3.455860 4.607593 4.933246 15 S 3.056659 3.056627 4.104365 4.873469 4.873502 16 O 3.491530 3.491570 4.107683 4.620618 4.620608 17 O 3.979807 3.979648 5.198623 6.097932 6.098045 18 H 3.489255 2.136159 2.693808 4.036173 4.873074 19 H 2.136157 3.489254 4.662849 4.873074 4.036174 6 7 8 9 10 6 C 0.000000 7 C 2.439721 0.000000 8 C 3.783438 2.952246 0.000000 9 H 3.922650 4.662492 2.634417 0.000000 10 H 3.393847 5.306079 4.571203 2.492705 0.000000 11 H 2.134037 4.571205 5.306077 4.305583 2.458656 12 H 1.090355 2.634419 4.662493 5.012684 4.305583 13 H 3.455859 1.081652 2.731551 4.947938 6.017458 14 H 4.240182 2.731555 1.081653 3.714805 5.565092 15 S 4.104434 2.911202 2.911173 4.576685 5.807976 16 O 4.107652 3.706460 3.706574 4.579441 5.411357 17 O 5.198875 3.434932 3.434597 5.575455 7.062996 18 H 4.662851 4.033254 1.081232 2.426294 4.755195 19 H 2.693808 1.081232 4.033255 5.614468 5.931753 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565093 3.714805 0.000000 14 H 6.017457 4.947940 2.131059 0.000000 15 S 5.808027 4.576800 2.775904 2.775921 0.000000 16 O 5.411349 4.579396 3.903282 3.903398 1.403673 17 O 7.063163 5.575874 2.866613 2.866361 1.406313 18 H 5.931753 5.614470 3.758487 1.796606 3.564810 19 H 4.755196 2.426294 1.796607 3.758492 3.564870 16 17 18 19 16 O 0.000000 17 O 2.649988 0.000000 18 H 4.234163 4.003353 0.000000 19 H 4.234010 4.003869 5.114099 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229432 0.6449499 0.6273496 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2008205109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000316 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914750246898E-02 A.U. after 12 cycles NFock= 11 Conv=0.36D-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=6.29D-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= 36 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548790 0.000008455 -0.000799047 2 6 -0.000548798 -0.000008630 -0.000798997 3 6 -0.000248025 0.000005160 -0.000269135 4 6 0.000149167 -0.000011026 0.000406392 5 6 0.000149209 0.000011170 0.000406442 6 6 -0.000247949 -0.000005192 -0.000269079 7 6 -0.000831586 -0.000079328 -0.001352482 8 6 -0.000831529 0.000079014 -0.001352254 9 1 -0.000024466 0.000000806 -0.000032355 10 1 0.000043023 0.000002368 0.000074320 11 1 0.000043032 -0.000002346 0.000074329 12 1 -0.000024454 -0.000000811 -0.000032345 13 1 -0.000072852 -0.000021311 -0.000108752 14 1 -0.000072842 0.000021282 -0.000108727 15 16 0.001400190 0.000000772 0.002358646 16 8 0.001452317 -0.000000432 0.001436274 17 8 0.000364591 0.000000080 0.000659158 18 1 -0.000075117 0.000010750 -0.000146181 19 1 -0.000075120 -0.000010783 -0.000146208 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358646 RMS 0.000591555 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 = 0.002995757 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.12889 # 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 6 0 -0.744575 0.744166 -0.752224 2 6 0 -0.744499 -0.744243 -0.752135 3 6 0 -1.874208 -1.416360 -0.087649 4 6 0 -2.889010 -0.729079 0.470626 5 6 0 -2.889098 0.728926 0.470516 6 6 0 -1.874374 1.416246 -0.087853 7 6 0 0.231558 1.475410 -1.318775 8 6 0 0.231687 -1.475456 -1.318634 9 1 0 -1.852931 -2.506470 -0.079996 10 1 0 -3.731485 -1.229391 0.946606 11 1 0 -3.731638 1.229208 0.946412 12 1 0 -1.853228 2.506360 -0.080361 13 1 0 1.061388 1.062934 -1.876576 14 1 0 1.061461 -1.062964 -1.876508 15 16 0 1.932437 0.000114 0.559127 16 8 0 1.461459 0.000321 1.881407 17 8 0 3.131851 -0.000232 -0.174952 18 1 0 0.245122 -2.556357 -1.300333 19 1 0 0.244883 2.556314 -1.300599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526975 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874788 2.437991 1.458006 0.000000 6 C 1.472931 2.526974 2.832605 2.437992 1.346792 7 C 1.344818 2.490106 3.783154 4.218966 3.673867 8 C 2.490106 1.344818 2.440003 3.673865 4.218964 9 H 3.499568 2.187656 1.090345 2.129733 3.441584 10 H 3.962648 3.470327 2.134038 1.089326 2.184327 11 H 3.470328 3.962646 3.393870 2.184327 1.089326 12 H 2.187656 3.499568 3.922783 3.441584 2.129733 13 H 2.151112 2.791323 4.238500 4.932171 4.607249 14 H 2.791326 2.151114 3.455873 4.607249 4.932171 15 S 3.072401 3.072371 4.112818 4.877080 4.877113 16 O 3.515097 3.515135 4.124421 4.631297 4.631289 17 O 3.989242 3.989083 5.203236 6.099078 6.099191 18 H 3.489036 2.136265 2.694765 4.037081 4.873636 19 H 2.136264 3.489035 4.663039 4.873636 4.037082 6 7 8 9 10 6 C 0.000000 7 C 2.440004 0.000000 8 C 3.783154 2.950866 0.000000 9 H 3.922782 4.662085 2.634928 0.000000 10 H 3.393871 5.305997 4.571498 2.492751 0.000000 11 H 2.134038 4.571500 5.305996 4.305618 2.458598 12 H 1.090345 2.634930 4.662086 5.012830 4.305618 13 H 3.455873 1.081617 2.728209 4.945867 6.016372 14 H 4.238502 2.728213 1.081618 3.715487 5.565070 15 S 4.112885 2.931895 2.931867 4.584807 5.808773 16 O 4.124392 3.732253 3.732361 4.595246 5.417815 17 O 5.203487 3.449283 3.448948 5.580170 7.062160 18 H 4.663040 4.031832 1.081139 2.427661 4.756362 19 H 2.694765 1.081139 4.031832 5.614488 5.932368 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565070 3.715487 0.000000 14 H 6.016372 4.945869 2.125898 0.000000 15 S 5.808822 4.584918 2.796598 2.796615 0.000000 16 O 5.417808 4.595206 3.925766 3.925876 1.403654 17 O 7.062327 5.580587 2.883169 2.882916 1.406224 18 H 5.932368 5.614490 3.754679 1.796833 3.583318 19 H 4.756363 2.427662 1.796834 3.754683 3.583376 16 17 18 19 16 O 0.000000 17 O 2.649306 0.000000 18 H 4.259055 4.016648 0.000000 19 H 4.258911 4.017162 5.112671 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112410 0.6419255 0.6261341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8925899762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000314 0.000000 -0.000502 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941185539767E-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=2.53D-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=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.74D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000515715 0.000007199 -0.000749788 2 6 -0.000515719 -0.000007361 -0.000749737 3 6 -0.000237213 0.000007346 -0.000261410 4 6 0.000146920 -0.000011525 0.000374241 5 6 0.000146960 0.000011658 0.000374291 6 6 -0.000237138 -0.000007379 -0.000261355 7 6 -0.000762134 -0.000065645 -0.001225309 8 6 -0.000762063 0.000065358 -0.001225078 9 1 -0.000023931 0.000001071 -0.000031945 10 1 0.000041847 0.000002391 0.000068512 11 1 0.000041856 -0.000002370 0.000068521 12 1 -0.000023919 -0.000001075 -0.000031935 13 1 -0.000067661 -0.000017396 -0.000101337 14 1 -0.000067650 0.000017369 -0.000101312 15 16 0.001245595 0.000000775 0.002156735 16 8 0.001396785 -0.000000433 0.001340710 17 8 0.000329175 0.000000046 0.000614451 18 1 -0.000067996 0.000008683 -0.000129114 19 1 -0.000068001 -0.000008712 -0.000129141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156735 RMS 0.000544963 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 = 0.003246871 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 5.37316 # 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 6 0 -0.749911 0.744175 -0.760059 2 6 0 -0.749835 -0.744254 -0.759970 3 6 0 -1.876571 -1.416416 -0.090468 4 6 0 -2.887593 -0.729099 0.474561 5 6 0 -2.887681 0.728947 0.474451 6 6 0 -1.876736 1.416301 -0.090671 7 6 0 0.223704 1.474798 -1.331459 8 6 0 0.223834 -1.474847 -1.331315 9 1 0 -1.855867 -2.506537 -0.084059 10 1 0 -3.727220 -1.229364 0.955587 11 1 0 -3.727372 1.229184 0.955395 12 1 0 -1.856162 2.506426 -0.084424 13 1 0 1.053145 1.060633 -1.888523 14 1 0 1.053219 -1.060666 -1.888453 15 16 0 1.937221 0.000117 0.567456 16 8 0 1.472489 0.000318 1.891959 17 8 0 3.134382 -0.000232 -0.170187 18 1 0 0.236850 -2.555714 -1.315961 19 1 0 0.236610 2.555668 -1.316230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488430 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874806 2.468665 1.346784 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832717 2.438044 1.346785 7 C 1.344706 2.489693 3.782900 4.218891 3.674006 8 C 2.489693 1.344706 2.440250 3.674005 4.218889 9 H 3.499606 2.187647 1.090337 2.129743 3.441647 10 H 3.962659 3.470344 2.134038 1.089323 2.184330 11 H 3.470344 3.962658 3.393890 2.184330 1.089323 12 H 2.187647 3.499606 3.922899 3.441647 2.129743 13 H 2.150486 2.789621 4.236981 4.931199 4.606927 14 H 2.789625 2.150487 3.455861 4.606927 4.931199 15 S 3.088138 3.088109 4.121218 4.880493 4.880525 16 O 3.539151 3.539187 4.141661 4.642347 4.642340 17 O 3.998728 3.998570 5.207839 6.100093 6.100205 18 H 3.488839 2.136366 2.695623 4.037901 4.874143 19 H 2.136365 3.488837 4.663204 4.874143 4.037901 6 7 8 9 10 6 C 0.000000 7 C 2.440251 0.000000 8 C 3.782900 2.949645 0.000000 9 H 3.922899 4.661721 2.635372 0.000000 10 H 3.393890 5.305928 4.571762 2.492789 0.000000 11 H 2.134038 4.571764 5.305926 4.305648 2.458548 12 H 1.090337 2.635374 4.661722 5.012963 4.305648 13 H 3.455861 1.081585 2.725233 4.944000 6.015391 14 H 4.236983 2.725237 1.081586 3.716067 5.565035 15 S 4.121283 2.952406 2.952380 4.592962 5.809316 16 O 4.141635 3.758189 3.758291 4.611607 5.424563 17 O 5.208089 3.463570 3.463235 5.584941 7.061141 18 H 4.663205 4.030563 1.081054 2.428881 4.757414 19 H 2.695623 1.081054 4.030563 5.614501 5.932922 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565035 3.716067 0.000000 14 H 6.015391 4.944003 2.121299 0.000000 15 S 5.809364 4.593069 2.817467 2.817482 0.000000 16 O 5.424558 4.611571 3.948692 3.948796 1.403668 17 O 7.061308 5.585357 2.899942 2.899689 1.406170 18 H 5.932922 5.614503 3.751283 1.797045 3.601498 19 H 4.757415 2.428882 1.797047 3.751288 3.601554 16 17 18 19 16 O 0.000000 17 O 2.648459 0.000000 18 H 4.283790 4.029761 0.000000 19 H 4.283654 4.030275 5.111381 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6996602 0.6389137 0.6249028 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5850073326 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000313 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965600595453E-02 A.U. after 11 cycles NFock= 10 Conv=0.70D-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= 34 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 6 -0.000483091 0.000006320 -0.000700234 2 6 -0.000483084 -0.000006471 -0.000700170 3 6 -0.000225052 0.000009025 -0.000249765 4 6 0.000141491 -0.000011766 0.000340967 5 6 0.000141524 0.000011887 0.000341008 6 6 -0.000224989 -0.000009057 -0.000249719 7 6 -0.000702115 -0.000053932 -0.001115213 8 6 -0.000702044 0.000053669 -0.001114998 9 1 -0.000023007 0.000001282 -0.000030714 10 1 0.000040146 0.000002381 0.000062567 11 1 0.000040154 -0.000002363 0.000062575 12 1 -0.000022998 -0.000001286 -0.000030710 13 1 -0.000063147 -0.000014145 -0.000094702 14 1 -0.000063136 0.000014122 -0.000094680 15 16 0.001122800 0.000000776 0.001986696 16 8 0.001336380 -0.000000428 0.001251441 17 8 0.000294330 0.000000011 0.000565514 18 1 -0.000062077 0.000007001 -0.000114919 19 1 -0.000062084 -0.000007027 -0.000114944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986696 RMS 0.000503769 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 = 0.003515646 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.61744 # 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 6 0 -0.755299 0.744183 -0.767955 2 6 0 -0.755222 -0.744263 -0.767865 3 6 0 -1.878969 -1.416463 -0.093367 4 6 0 -2.886148 -0.729115 0.478429 5 6 0 -2.886235 0.728965 0.478320 6 6 0 -1.879133 1.416348 -0.093570 7 6 0 0.215867 1.474262 -1.343964 8 6 0 0.215998 -1.474314 -1.343817 9 1 0 -1.858881 -2.506596 -0.088244 10 1 0 -3.722892 -1.229340 0.964486 11 1 0 -3.723043 1.229163 0.964294 12 1 0 -1.859175 2.506484 -0.088607 13 1 0 1.044807 1.058586 -1.900589 14 1 0 1.044883 -1.058623 -1.900515 15 16 0 1.941914 0.000120 0.575762 16 8 0 1.483860 0.000314 1.902627 17 8 0 3.136818 -0.000232 -0.165478 18 1 0 0.228656 -2.555140 -1.331048 19 1 0 0.228416 2.555090 -1.331321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488446 0.000000 3 C 2.527072 1.472958 0.000000 4 C 2.874822 2.468668 1.346777 0.000000 5 C 2.468669 2.874821 2.438088 1.458080 0.000000 6 C 1.472958 2.527071 2.832811 2.438088 1.346777 7 C 1.344606 2.489329 3.782673 4.218825 3.674129 8 C 2.489329 1.344606 2.440463 3.674128 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441701 10 H 3.962670 3.470360 2.134039 1.089319 2.184333 11 H 3.470361 3.962669 3.393905 2.184333 1.089319 12 H 2.187639 3.499637 3.922999 3.441701 2.129749 13 H 2.149905 2.788088 4.235609 4.930316 4.606621 14 H 2.788091 2.149907 3.455827 4.606621 4.930316 15 S 3.103894 3.103866 4.129599 4.883794 4.883824 16 O 3.563591 3.563624 4.159311 4.653749 4.653742 17 O 4.008204 4.008046 5.212391 6.100984 6.101096 18 H 3.488663 2.136461 2.696391 4.038636 4.874598 19 H 2.136460 3.488662 4.663350 4.874598 4.038637 6 7 8 9 10 6 C 0.000000 7 C 2.440464 0.000000 8 C 3.782673 2.948575 0.000000 9 H 3.922999 4.661399 2.635753 0.000000 10 H 3.393906 5.305867 4.571994 2.492821 0.000000 11 H 2.134038 4.571996 5.305866 4.305674 2.458503 12 H 1.090330 2.635755 4.661399 5.013079 4.305674 13 H 3.455827 1.081554 2.722591 4.942320 6.014501 14 H 4.235611 2.722594 1.081555 3.716558 5.564985 15 S 4.129662 2.972823 2.972798 4.601149 5.809708 16 O 4.159288 3.784267 3.784363 4.628399 5.431613 17 O 5.212642 3.477774 3.477440 5.589708 7.059968 18 H 4.663351 4.029442 1.080976 2.429966 4.758356 19 H 2.696391 1.080975 4.029442 5.614509 5.933420 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564984 3.716558 0.000000 14 H 6.014501 4.942322 2.117209 0.000000 15 S 5.809754 4.601252 2.838567 2.838582 0.000000 16 O 5.431609 4.628368 3.972047 3.972145 1.403704 17 O 7.060134 5.590123 2.916884 2.916631 1.406141 18 H 5.933420 5.614511 3.748265 1.797243 3.619466 19 H 4.758357 2.429966 1.797244 3.748269 3.619518 16 17 18 19 16 O 0.000000 17 O 2.647513 0.000000 18 H 4.308426 4.042711 0.000000 19 H 4.308299 4.043225 5.110230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882046 0.6359115 0.6236529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2781520574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000314 0.000000 -0.000490 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988200492321E-02 A.U. after 11 cycles NFock= 10 Conv=0.90D-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= 34 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 6 -0.000451613 0.000005720 -0.000651730 2 6 -0.000451611 -0.000005856 -0.000651681 3 6 -0.000212058 0.000010204 -0.000235663 4 6 0.000133616 -0.000011728 0.000307756 5 6 0.000133648 0.000011838 0.000307793 6 6 -0.000212000 -0.000010236 -0.000235621 7 6 -0.000650074 -0.000044269 -0.001019732 8 6 -0.000649992 0.000044030 -0.001019513 9 1 -0.000021816 0.000001424 -0.000028949 10 1 0.000038056 0.000002343 0.000056698 11 1 0.000038064 -0.000002326 0.000056705 12 1 -0.000021807 -0.000001428 -0.000028941 13 1 -0.000059246 -0.000011491 -0.000088796 14 1 -0.000059234 0.000011468 -0.000088772 15 16 0.001025522 0.000000784 0.001842772 16 8 0.001274038 -0.000000430 0.001168903 17 8 0.000260725 -0.000000021 0.000514932 18 1 -0.000057106 0.000005659 -0.000103068 19 1 -0.000057112 -0.000005683 -0.000103093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842772 RMS 0.000467267 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 = 0.003769431 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 5.86172 # 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 6 0 -0.760718 0.744188 -0.775869 2 6 0 -0.760642 -0.744270 -0.775779 3 6 0 -1.881386 -1.416503 -0.096309 4 6 0 -2.884703 -0.729130 0.482190 5 6 0 -2.884790 0.728981 0.482081 6 6 0 -1.881550 1.416387 -0.096512 7 6 0 0.208030 1.473794 -1.356319 8 6 0 0.208162 -1.473849 -1.356170 9 1 0 -1.861935 -2.506645 -0.092465 10 1 0 -3.718555 -1.229319 0.973220 11 1 0 -3.718705 1.229144 0.973030 12 1 0 -1.862227 2.506533 -0.092828 13 1 0 1.036358 1.056766 -1.912788 14 1 0 1.036435 -1.056806 -1.912711 15 16 0 1.946566 0.000124 0.584081 16 8 0 1.495521 0.000310 1.913397 17 8 0 3.139137 -0.000232 -0.160880 18 1 0 0.220504 -2.554631 -1.345687 19 1 0 0.220262 2.554578 -1.345963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527109 1.472970 0.000000 4 C 2.874838 2.468674 1.346769 0.000000 5 C 2.468674 2.874837 2.438125 1.458111 0.000000 6 C 1.472970 2.527109 2.832890 2.438126 1.346769 7 C 1.344515 2.489008 3.782473 4.218766 3.674234 8 C 2.489009 1.344515 2.440645 3.674233 4.218765 9 H 3.499662 2.187631 1.090323 2.129752 3.441746 10 H 3.962681 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962680 3.393917 2.184335 1.089315 12 H 2.187631 3.499662 3.923084 3.441746 2.129752 13 H 2.149365 2.786706 4.234369 4.929509 4.606326 14 H 2.786709 2.149367 3.455774 4.606327 4.929510 15 S 3.119693 3.119666 4.137992 4.887060 4.887089 16 O 3.588331 3.588361 4.177293 4.665490 4.665485 17 O 4.017617 4.017458 5.216861 6.101761 6.101873 18 H 3.488508 2.136550 2.697076 4.039294 4.875007 19 H 2.136549 3.488507 4.663479 4.875007 4.039294 6 7 8 9 10 6 C 0.000000 7 C 2.440646 0.000000 8 C 3.782473 2.947644 0.000000 9 H 3.923084 4.661114 2.636080 0.000000 10 H 3.393917 5.305812 4.572194 2.492847 0.000000 11 H 2.134038 4.572195 5.305811 4.305694 2.458463 12 H 1.090323 2.636081 4.661114 5.013178 4.305694 13 H 3.455774 1.081526 2.720247 4.940807 6.013686 14 H 4.234371 2.720251 1.081527 3.716972 5.564916 15 S 4.138052 2.993220 2.993195 4.609369 5.810038 16 O 4.177274 3.810490 3.810578 4.645516 5.438980 17 O 5.217111 3.491879 3.491544 5.594417 7.058666 18 H 4.663480 4.028458 1.080903 2.430929 4.759197 19 H 2.697076 1.080903 4.028458 5.614515 5.933866 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564915 3.716971 0.000000 14 H 6.013687 4.940810 2.113572 0.000000 15 S 5.810083 4.609468 2.859953 2.859967 0.000000 16 O 5.438978 4.645489 3.995826 3.995917 1.403752 17 O 7.058832 5.594832 2.933958 2.933703 1.406127 18 H 5.933866 5.614517 3.745585 1.797426 3.637316 19 H 4.759198 2.430929 1.797427 3.745589 3.637366 16 17 18 19 16 O 0.000000 17 O 2.646526 0.000000 18 H 4.333015 4.055507 0.000000 19 H 4.332898 4.056022 5.109209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6768785 0.6329160 0.6223817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9720678768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000316 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100917072831E-01 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=2.54D-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= 34 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 6 -0.000421779 0.000005344 -0.000605383 2 6 -0.000421779 -0.000005468 -0.000605337 3 6 -0.000198815 0.000010940 -0.000220399 4 6 0.000124082 -0.000011464 0.000275612 5 6 0.000124120 0.000011563 0.000275661 6 6 -0.000198755 -0.000010968 -0.000220356 7 6 -0.000604790 -0.000036471 -0.000936663 8 6 -0.000604691 0.000036249 -0.000936426 9 1 -0.000020453 0.000001499 -0.000026875 10 1 0.000035712 0.000002280 0.000051071 11 1 0.000035721 -0.000002263 0.000051079 12 1 -0.000020441 -0.000001504 -0.000026865 13 1 -0.000055879 -0.000009338 -0.000083527 14 1 -0.000055866 0.000009315 -0.000083503 15 16 0.000948236 0.000000795 0.001719976 16 8 0.001212277 -0.000000439 0.001093195 17 8 0.000228869 -0.000000047 0.000464975 18 1 -0.000052881 0.000004598 -0.000093102 19 1 -0.000052890 -0.000004620 -0.000093133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719976 RMS 0.000434896 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 = 0.003990906 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.10599 # 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 6 0 -0.766156 0.744191 -0.783769 2 6 0 -0.766079 -0.744275 -0.783678 3 6 0 -1.883810 -1.416535 -0.099264 4 6 0 -2.883284 -0.729143 0.485811 5 6 0 -2.883370 0.728995 0.485702 6 6 0 -1.883973 1.416419 -0.099466 7 6 0 0.200178 1.473389 -1.368550 8 6 0 0.200312 -1.473446 -1.368397 9 1 0 -1.864993 -2.506687 -0.096659 10 1 0 -3.714254 -1.229300 0.981725 11 1 0 -3.714403 1.229127 0.981536 12 1 0 -1.865284 2.506574 -0.097019 13 1 0 1.027780 1.055146 -1.925135 14 1 0 1.027860 -1.055189 -1.925054 15 16 0 1.951215 0.000128 0.592441 16 8 0 1.507435 0.000305 1.924257 17 8 0 3.141324 -0.000233 -0.156438 18 1 0 0.212365 -2.554181 -1.359950 19 1 0 0.212121 2.554126 -1.360231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527140 1.472982 0.000000 4 C 2.874853 2.468681 1.346762 0.000000 5 C 2.468681 2.874852 2.438156 1.458138 0.000000 6 C 1.472982 2.527139 2.832954 2.438157 1.346762 7 C 1.344433 2.488727 3.782295 4.218713 3.674322 8 C 2.488728 1.344433 2.440799 3.674321 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441784 10 H 3.962691 3.470393 2.134038 1.089311 2.184337 11 H 3.470393 3.962690 3.393925 2.184336 1.089311 12 H 2.187624 3.499681 3.923153 3.441784 2.129753 13 H 2.148864 2.785458 4.233246 4.928770 4.606041 14 H 2.785461 2.148866 3.455706 4.606041 4.928771 15 S 3.135552 3.135527 4.146421 4.890356 4.890384 16 O 3.613307 3.613333 4.195547 4.677567 4.677564 17 O 4.026923 4.026765 5.221222 6.102434 6.102546 18 H 3.488373 2.136633 2.697687 4.039881 4.875372 19 H 2.136632 3.488372 4.663594 4.875372 4.039881 6 7 8 9 10 6 C 0.000000 7 C 2.440801 0.000000 8 C 3.782295 2.946835 0.000000 9 H 3.923153 4.660863 2.636359 0.000000 10 H 3.393925 5.305761 4.572363 2.492869 0.000000 11 H 2.134038 4.572364 5.305759 4.305709 2.458427 12 H 1.090317 2.636360 4.660863 5.013261 4.305709 13 H 3.455705 1.081499 2.718168 4.939445 6.012937 14 H 4.233248 2.718172 1.081500 3.717320 5.564829 15 S 4.146479 3.013655 3.013631 4.617621 5.810385 16 O 4.195531 3.836857 3.836937 4.662873 5.446681 17 O 5.221472 3.505869 3.505533 5.599026 7.057264 18 H 4.663595 4.027598 1.080835 2.431784 4.759946 19 H 2.697687 1.080835 4.027598 5.614521 5.934264 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564828 3.717320 0.000000 14 H 6.012938 4.939448 2.110335 0.000000 15 S 5.810427 4.617715 2.881664 2.881677 0.000000 16 O 5.446680 4.662850 4.020022 4.020106 1.403807 17 O 7.057430 5.599441 2.951132 2.950875 1.406123 18 H 5.934264 5.614522 3.743204 1.797596 3.655123 19 H 4.759946 2.431785 1.797598 3.743208 3.655171 16 17 18 19 16 O 0.000000 17 O 2.645541 0.000000 18 H 4.357593 4.068156 0.000000 19 H 4.357487 4.068672 5.108307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6656865 0.6299243 0.6210865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6667884919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000319 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102868120435E-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=1.49D-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= 34 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393951 0.000005129 -0.000561927 2 6 -0.000393944 -0.000005244 -0.000561872 3 6 -0.000185820 0.000011310 -0.000205065 4 6 0.000113629 -0.000011016 0.000245358 5 6 0.000113665 0.000011109 0.000245402 6 6 -0.000185760 -0.000011338 -0.000205021 7 6 -0.000565224 -0.000030252 -0.000864122 8 6 -0.000565118 0.000030044 -0.000863886 9 1 -0.000019019 0.000001515 -0.000024690 10 1 0.000033238 0.000002195 0.000045805 11 1 0.000033247 -0.000002181 0.000045813 12 1 -0.000019009 -0.000001518 -0.000024682 13 1 -0.000052961 -0.000007594 -0.000078798 14 1 -0.000052946 0.000007574 -0.000078772 15 16 0.000886160 0.000000808 0.001614067 16 8 0.001153049 -0.000000443 0.001024332 17 8 0.000199286 -0.000000076 0.000417408 18 1 -0.000049256 0.000003761 -0.000084662 19 1 -0.000049266 -0.000003782 -0.000084689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614067 RMS 0.000406188 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 = 0.004164988 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.35027 # 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 6 0 -0.771601 0.744193 -0.791629 2 6 0 -0.771524 -0.744279 -0.791537 3 6 0 -1.886233 -1.416561 -0.102209 4 6 0 -2.881911 -0.729155 0.489267 5 6 0 -2.881997 0.729008 0.489160 6 6 0 -1.886395 1.416445 -0.102410 7 6 0 0.192303 1.473038 -1.380673 8 6 0 0.192438 -1.473098 -1.380517 9 1 0 -1.868030 -2.506720 -0.100775 10 1 0 -3.710027 -1.229282 0.989953 11 1 0 -3.710175 1.229112 0.989766 12 1 0 -1.868319 2.506606 -0.101135 13 1 0 1.019065 1.053703 -1.937635 14 1 0 1.019148 -1.053750 -1.937549 15 16 0 1.955892 0.000133 0.600861 16 8 0 1.519575 0.000300 1.935197 17 8 0 3.143370 -0.000234 -0.152182 18 1 0 0.204222 -2.553785 -1.373894 19 1 0 0.203976 2.553727 -1.374180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488472 0.000000 3 C 2.527165 1.472994 0.000000 4 C 2.874867 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833007 2.438182 1.346755 7 C 1.344358 2.488481 3.782138 4.218663 3.674394 8 C 2.488481 1.344358 2.440930 3.674393 4.218662 9 H 3.499696 2.187619 1.090312 2.129753 3.441815 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393930 2.184337 1.089307 12 H 2.187619 3.499696 3.923209 3.441815 2.129752 13 H 2.148398 2.784330 4.232228 4.928088 4.605763 14 H 2.784333 2.148400 3.455625 4.605764 4.928090 15 S 3.151487 3.151463 4.154907 4.893736 4.893762 16 O 3.638467 3.638490 4.214030 4.689978 4.689976 17 O 4.036094 4.035935 5.225455 6.103015 6.103127 18 H 3.488255 2.136711 2.698233 4.040404 4.875700 19 H 2.136710 3.488254 4.663697 4.875700 4.040404 6 7 8 9 10 6 C 0.000000 7 C 2.440931 0.000000 8 C 3.782138 2.946136 0.000000 9 H 3.923209 4.660642 2.636596 0.000000 10 H 3.393930 5.305712 4.572505 2.492888 0.000000 11 H 2.134037 4.572506 5.305711 4.305720 2.458394 12 H 1.090312 2.636598 4.660642 5.013327 4.305720 13 H 3.455624 1.081474 2.716324 4.938217 6.012246 14 H 4.232231 2.716328 1.081475 3.717614 5.564726 15 S 4.154961 3.034168 3.034146 4.625904 5.810808 16 O 4.214017 3.863367 3.863439 4.680406 5.454731 17 O 5.225705 3.519732 3.519394 5.603503 7.055783 18 H 4.663698 4.026846 1.080772 2.432545 4.760612 19 H 2.698233 1.080771 4.026846 5.614525 5.934619 11 12 13 14 15 11 H 0.000000 12 H 2.492887 0.000000 13 H 5.564725 3.717614 0.000000 14 H 6.012248 4.938220 2.107452 0.000000 15 S 5.810848 4.625992 2.903725 2.903736 0.000000 16 O 5.454732 4.680389 4.044626 4.044702 1.403861 17 O 7.055949 5.603917 2.968382 2.968122 1.406121 18 H 5.934619 5.614527 3.741089 1.797754 3.672942 19 H 4.760612 2.432545 1.797755 3.741092 3.672988 16 17 18 19 16 O 0.000000 17 O 2.644591 0.000000 18 H 4.382191 4.080661 0.000000 19 H 4.382096 4.081180 5.107512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546349 0.6269341 0.6197649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3623544313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000323 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104688834539E-01 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=2.54D-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= 32 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 6 -0.000368366 0.000005028 -0.000521905 2 6 -0.000368357 -0.000005134 -0.000521848 3 6 -0.000173445 0.000011398 -0.000190339 4 6 0.000102847 -0.000010440 0.000217465 5 6 0.000102880 0.000010524 0.000217506 6 6 -0.000173389 -0.000011423 -0.000190298 7 6 -0.000530508 -0.000025322 -0.000800530 8 6 -0.000530394 0.000025128 -0.000800294 9 1 -0.000017599 0.000001487 -0.000022542 10 1 0.000030750 0.000002097 0.000040990 11 1 0.000030759 -0.000002084 0.000040997 12 1 -0.000017589 -0.000001489 -0.000022534 13 1 -0.000050424 -0.000006181 -0.000074527 14 1 -0.000050410 0.000006162 -0.000074502 15 16 0.000835504 0.000000825 0.001521736 16 8 0.001097727 -0.000000448 0.000962056 17 8 0.000172264 -0.000000106 0.000373507 18 1 -0.000046119 0.000003097 -0.000077454 19 1 -0.000046130 -0.000003117 -0.000077482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521736 RMS 0.000380748 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 = 0.004293538 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.59455 # 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 6 0 -0.777045 0.744193 -0.799430 2 6 0 -0.776968 -0.744281 -0.799337 3 6 0 -1.888648 -1.416582 -0.105129 4 6 0 -2.880601 -0.729165 0.492545 5 6 0 -2.880687 0.729019 0.492438 6 6 0 -1.888810 1.416466 -0.105329 7 6 0 0.184398 1.472735 -1.392700 8 6 0 0.184534 -1.472798 -1.392540 9 1 0 -1.871029 -2.506746 -0.104784 10 1 0 -3.705903 -1.229266 0.997873 11 1 0 -3.706050 1.229098 0.997687 12 1 0 -1.871317 2.506632 -0.105142 13 1 0 1.010209 1.052417 -1.950287 14 1 0 1.010293 -1.052468 -1.950196 15 16 0 1.960617 0.000137 0.609350 16 8 0 1.531922 0.000295 1.946209 17 8 0 3.145268 -0.000235 -0.148129 18 1 0 0.196062 -2.553437 -1.387561 19 1 0 0.195815 2.553375 -1.387852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874880 2.468697 1.346747 0.000000 5 C 2.468697 2.874879 2.438203 1.458184 0.000000 6 C 1.473006 2.527185 2.833048 2.438203 1.346747 7 C 1.344289 2.488265 3.781998 4.218617 3.674453 8 C 2.488265 1.344289 2.441040 3.674452 4.218616 9 H 3.499706 2.187615 1.090307 2.129750 3.441840 10 H 3.962707 3.470423 2.134037 1.089302 2.184337 11 H 3.470423 3.962706 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.147964 2.783309 4.231305 4.927461 4.605493 14 H 2.783313 2.147966 3.455534 4.605494 4.927462 15 S 3.167503 3.167480 4.163462 4.897236 4.897260 16 O 3.663775 3.663794 4.232709 4.702724 4.702723 17 O 4.045109 4.044949 5.229551 6.103516 6.103628 18 H 3.488152 2.136783 2.698720 4.040870 4.875993 19 H 2.136782 3.488151 4.663789 4.875993 4.040870 6 7 8 9 10 6 C 0.000000 7 C 2.441041 0.000000 8 C 3.781998 2.945532 0.000000 9 H 3.923252 4.660448 2.636798 0.000000 10 H 3.393932 5.305665 4.572623 2.492904 0.000000 11 H 2.134037 4.572624 5.305664 4.305726 2.458364 12 H 1.090307 2.636800 4.660448 5.013378 4.305726 13 H 3.455533 1.081450 2.714688 4.937110 6.011608 14 H 4.231307 2.714692 1.081451 3.717861 5.564609 15 S 4.163513 3.054783 3.054762 4.634216 5.811353 16 O 4.232700 3.890014 3.890077 4.698074 5.463146 17 O 5.229801 3.533462 3.533121 5.607826 7.054245 18 H 4.663790 4.026192 1.080712 2.433220 4.761203 19 H 2.698720 1.080712 4.026192 5.614529 5.934936 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564608 3.717861 0.000000 14 H 6.011610 4.937113 2.104885 0.000000 15 S 5.811391 4.634299 2.926143 2.926153 0.000000 16 O 5.463149 4.698063 4.069622 4.069690 1.403912 17 O 7.054411 5.608240 2.985688 2.985424 1.406120 18 H 5.934936 5.614531 3.739209 1.797899 3.690806 19 H 4.761203 2.433221 1.797900 3.739212 3.690849 16 17 18 19 16 O 0.000000 17 O 2.643697 0.000000 18 H 4.406823 4.093024 0.000000 19 H 4.406741 4.093546 5.106813 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437308 0.6239440 0.6184148 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0588226099 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000328 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106393589685E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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= 32 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-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 6 -0.000345135 0.000004998 -0.000485563 2 6 -0.000345125 -0.000005095 -0.000485506 3 6 -0.000161983 0.000011280 -0.000176724 4 6 0.000092227 -0.000009782 0.000192231 5 6 0.000092260 0.000009857 0.000192270 6 6 -0.000161931 -0.000011303 -0.000176688 7 6 -0.000499940 -0.000021424 -0.000744599 8 6 -0.000499820 0.000021241 -0.000744362 9 1 -0.000016248 0.000001430 -0.000020524 10 1 0.000028339 0.000001991 0.000036662 11 1 0.000028348 -0.000001979 0.000036669 12 1 -0.000016239 -0.000001433 -0.000020517 13 1 -0.000048204 -0.000005036 -0.000070641 14 1 -0.000048188 0.000005018 -0.000070616 15 16 0.000793321 0.000000845 0.001440401 16 8 0.001047122 -0.000000457 0.000906012 17 8 0.000147966 -0.000000135 0.000334036 18 1 -0.000043380 0.000002572 -0.000071257 19 1 -0.000043392 -0.000002590 -0.000071284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440401 RMS 0.000358223 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 = 0.004380212 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 6.83883 # 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 6 0 -0.782484 0.744192 -0.807162 2 6 0 -0.782407 -0.744282 -0.807068 3 6 0 -1.891055 -1.416598 -0.108017 4 6 0 -2.879367 -0.729173 0.495636 5 6 0 -2.879451 0.729029 0.495530 6 6 0 -1.891215 1.416481 -0.108217 7 6 0 0.176462 1.472473 -1.404635 8 6 0 0.176600 -1.472539 -1.404472 9 1 0 -1.873979 -2.506766 -0.108668 10 1 0 -3.701901 -1.229251 1.005468 11 1 0 -3.702047 1.229086 1.005284 12 1 0 -1.874266 2.506651 -0.109025 13 1 0 1.001211 1.051271 -1.963083 14 1 0 1.001298 -1.051325 -1.962987 15 16 0 1.965401 0.000143 0.617913 16 8 0 1.544465 0.000290 1.957283 17 8 0 3.147019 -0.000237 -0.144283 18 1 0 0.187882 -2.553132 -1.400979 19 1 0 0.187632 2.553067 -1.401276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527201 1.473018 0.000000 4 C 2.874893 2.468706 1.346740 0.000000 5 C 2.468706 2.874892 2.438219 1.458203 0.000000 6 C 1.473018 2.527201 2.833078 2.438219 1.346740 7 C 1.344227 2.488075 3.781875 4.218574 3.674499 8 C 2.488076 1.344226 2.441131 3.674498 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134036 1.089297 2.184336 11 H 3.470437 3.962713 3.393932 2.184336 1.089297 12 H 2.187611 3.499711 3.923284 3.441860 2.129747 13 H 2.147561 2.782386 4.230467 4.926882 4.605232 14 H 2.782390 2.147563 3.455437 4.605233 4.926884 15 S 3.183602 3.183581 4.172095 4.900881 4.900903 16 O 3.689206 3.689222 4.251568 4.715805 4.715805 17 O 4.053958 4.053798 5.233506 6.103947 6.104059 18 H 3.488061 2.136850 2.699155 4.041285 4.876255 19 H 2.136849 3.488060 4.663871 4.876255 4.041285 6 7 8 9 10 6 C 0.000000 7 C 2.441132 0.000000 8 C 3.781875 2.945013 0.000000 9 H 3.923284 4.660277 2.636969 0.000000 10 H 3.393932 5.305621 4.572720 2.492918 0.000000 11 H 2.134036 4.572721 5.305620 4.305729 2.458337 12 H 1.090302 2.636970 4.660277 5.013416 4.305729 13 H 3.455436 1.081428 2.713236 4.936112 6.011018 14 H 4.230470 2.713240 1.081428 3.718067 5.564482 15 S 4.172142 3.075510 3.075490 4.642558 5.812050 16 O 4.251563 3.916791 3.916845 4.715850 5.471935 17 O 5.233756 3.547052 3.546708 5.611985 7.052667 18 H 4.663872 4.025623 1.080657 2.433821 4.761728 19 H 2.699155 1.080656 4.025623 5.614533 5.935218 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564482 3.718067 0.000000 14 H 6.011020 4.936115 2.102596 0.000000 15 S 5.812084 4.642635 2.948910 2.948918 0.000000 16 O 5.471940 4.715845 4.094992 4.095050 1.403959 17 O 7.052832 5.612400 3.003031 3.002763 1.406116 18 H 5.935218 5.614534 3.737537 1.798033 3.708734 19 H 4.761729 2.433822 1.798034 3.737541 3.708774 16 17 18 19 16 O 0.000000 17 O 2.642870 0.000000 18 H 4.431501 4.105246 0.000000 19 H 4.431431 4.105772 5.106199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6329819 0.6209530 0.6170347 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7562697269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000333 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107995495828E-01 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=1.48D-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=5.35D-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= 32 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 6 -0.000324261 0.000005014 -0.000452937 2 6 -0.000324247 -0.000005103 -0.000452877 3 6 -0.000151606 0.000011024 -0.000164471 4 6 0.000082139 -0.000009107 0.000169759 5 6 0.000082170 0.000009175 0.000169795 6 6 -0.000151557 -0.000011046 -0.000164438 7 6 -0.000472917 -0.000018354 -0.000695285 8 6 -0.000472792 0.000018184 -0.000695048 9 1 -0.000015008 0.000001356 -0.000018701 10 1 0.000026064 0.000001883 0.000032824 11 1 0.000026073 -0.000001873 0.000032831 12 1 -0.000015000 -0.000001359 -0.000018694 13 1 -0.000046252 -0.000004104 -0.000067080 14 1 -0.000046235 0.000004086 -0.000067054 15 16 0.000757423 0.000000869 0.001368198 16 8 0.001001560 -0.000000467 0.000855677 17 8 0.000126400 -0.000000162 0.000299300 18 1 -0.000040970 0.000002149 -0.000065885 19 1 -0.000040983 -0.000002166 -0.000065912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368198 RMS 0.000338290 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 = 0.004436542 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.08311 # 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 6 0 -0.787916 0.744190 -0.814818 2 6 0 -0.787838 -0.744281 -0.814723 3 6 0 -1.893452 -1.416609 -0.110870 4 6 0 -2.878214 -0.729181 0.498539 5 6 0 -2.878298 0.729038 0.498434 6 6 0 -1.893612 1.416492 -0.111069 7 6 0 0.168495 1.472249 -1.416481 8 6 0 0.168636 -1.472317 -1.416313 9 1 0 -1.876878 -2.506779 -0.112424 10 1 0 -3.698033 -1.229237 1.012736 11 1 0 -3.698178 1.229074 1.012554 12 1 0 -1.877163 2.506663 -0.112779 13 1 0 0.992077 1.050250 -1.976008 14 1 0 0.992168 -1.050307 -1.975906 15 16 0 1.970250 0.000148 0.626546 16 8 0 1.557197 0.000283 1.968412 17 8 0 3.148626 -0.000240 -0.140640 18 1 0 0.179679 -2.552864 -1.414167 19 1 0 0.179427 2.552796 -1.414470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473030 0.000000 4 C 2.874905 2.468716 1.346734 0.000000 5 C 2.468716 2.874904 2.438232 1.458219 0.000000 6 C 1.473030 2.527213 2.833100 2.438232 1.346734 7 C 1.344169 2.487909 3.781765 4.218535 3.674536 8 C 2.487909 1.344169 2.441207 3.674535 4.218534 9 H 3.499714 2.187609 1.090297 2.129743 3.441875 10 H 3.962720 3.470450 2.134036 1.089292 2.184334 11 H 3.470451 3.962720 3.393929 2.184334 1.089292 12 H 2.187609 3.499713 3.923307 3.441875 2.129743 13 H 2.147187 2.781550 4.229706 4.926349 4.604981 14 H 2.781554 2.147189 3.455335 4.604982 4.926351 15 S 3.199782 3.199763 4.180810 4.904683 4.904703 16 O 3.714743 3.714755 4.270594 4.729219 4.729221 17 O 4.062641 4.062479 5.237322 6.104319 6.104431 18 H 3.487982 2.136912 2.699543 4.041655 4.876489 19 H 2.136911 3.487981 4.663944 4.876489 4.041655 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944566 0.000000 9 H 3.923307 4.660126 2.637113 0.000000 10 H 3.393929 5.305579 4.572800 2.492931 0.000000 11 H 2.134036 4.572801 5.305578 4.305729 2.458311 12 H 1.090297 2.637114 4.660127 5.013443 4.305729 13 H 3.455334 1.081407 2.711948 4.935211 6.010473 14 H 4.229709 2.711951 1.081408 3.718239 5.564350 15 S 4.180853 3.096346 3.096327 4.650930 5.812914 16 O 4.270593 3.943688 3.943732 4.733720 5.481102 17 O 5.237573 3.560502 3.560154 5.615980 7.051061 18 H 4.663945 4.025128 1.080605 2.434355 4.762195 19 H 2.699543 1.080604 4.025128 5.614536 5.935470 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564349 3.718239 0.000000 14 H 6.010475 4.935214 2.100557 0.000000 15 S 5.812945 4.651000 2.972006 2.972012 0.000000 16 O 5.481109 4.733722 4.120708 4.120758 1.404001 17 O 7.051226 5.616395 3.020398 3.020125 1.406110 18 H 5.935470 5.614537 3.736052 1.798156 3.726731 19 H 4.762195 2.434356 1.798157 3.736055 3.726768 16 17 18 19 16 O 0.000000 17 O 2.642111 0.000000 18 H 4.456226 4.117330 0.000000 19 H 4.456171 4.117860 5.105659 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6223959 0.6179610 0.6156234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4547874088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000338 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109506379100E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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= 30 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-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 6 -0.000305660 0.000005054 -0.000423896 2 6 -0.000305646 -0.000005135 -0.000423836 3 6 -0.000142371 0.000010688 -0.000153664 4 6 0.000072816 -0.000008447 0.000149982 5 6 0.000072846 0.000008508 0.000150017 6 6 -0.000142327 -0.000010709 -0.000153636 7 6 -0.000448949 -0.000015938 -0.000651693 8 6 -0.000448817 0.000015777 -0.000651455 9 1 -0.000013898 0.000001278 -0.000017093 10 1 0.000023969 0.000001776 0.000029459 11 1 0.000023977 -0.000001767 0.000029465 12 1 -0.000013890 -0.000001280 -0.000017087 13 1 -0.000044522 -0.000003345 -0.000063799 14 1 -0.000044505 0.000003330 -0.000063774 15 16 0.000726249 0.000000898 0.001303683 16 8 0.000960964 -0.000000481 0.000810520 17 8 0.000107453 -0.000000190 0.000269248 18 1 -0.000038836 0.000001810 -0.000061206 19 1 -0.000038850 -0.000001826 -0.000061233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303683 RMS 0.000320649 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 = 0.004475148 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.32738 # 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 6 0 -0.793340 0.744186 -0.822396 2 6 0 -0.793262 -0.744279 -0.822301 3 6 0 -1.895842 -1.416616 -0.113688 4 6 0 -2.877147 -0.729188 0.501259 5 6 0 -2.877230 0.729046 0.501154 6 6 0 -1.896001 1.416499 -0.113887 7 6 0 0.160501 1.472055 -1.428237 8 6 0 0.160644 -1.472127 -1.428064 9 1 0 -1.879726 -2.506788 -0.116055 10 1 0 -3.694304 -1.229224 1.019684 11 1 0 -3.694447 1.229063 1.019503 12 1 0 -1.880010 2.506671 -0.116409 13 1 0 0.982817 1.049338 -1.989044 14 1 0 0.982911 -1.049399 -1.988937 15 16 0 1.975163 0.000155 0.635245 16 8 0 1.570113 0.000277 1.979587 17 8 0 3.150095 -0.000242 -0.137189 18 1 0 0.171457 -2.552628 -1.427139 19 1 0 0.171202 2.552557 -1.427448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488465 0.000000 3 C 2.527221 1.473042 0.000000 4 C 2.874916 2.468727 1.346728 0.000000 5 C 2.468727 2.874916 2.438241 1.458234 0.000000 6 C 1.473042 2.527221 2.833115 2.438241 1.346728 7 C 1.344116 2.487762 3.781667 4.218498 3.674564 8 C 2.487762 1.344116 2.441270 3.674563 4.218498 9 H 3.499712 2.187607 1.090293 2.129738 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184332 11 H 3.470464 3.962726 3.393924 2.184332 1.089287 12 H 2.187607 3.499712 3.923320 3.441886 2.129738 13 H 2.146839 2.780793 4.229015 4.925859 4.604741 14 H 2.780797 2.146841 3.455231 4.604742 4.925861 15 S 3.216040 3.216022 4.189609 4.908646 4.908664 16 O 3.740377 3.740385 4.289782 4.742963 4.742967 17 O 4.071162 4.070999 5.241007 6.104639 6.104752 18 H 3.487912 2.136970 2.699889 4.041985 4.876699 19 H 2.136969 3.487911 4.664009 4.876699 4.041985 6 7 8 9 10 6 C 0.000000 7 C 2.441271 0.000000 8 C 3.781667 2.944182 0.000000 9 H 3.923320 4.659993 2.637234 0.000000 10 H 3.393925 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637235 4.659994 5.013459 4.305727 13 H 3.455230 1.081387 2.710803 4.934397 6.009971 14 H 4.229018 2.710807 1.081388 3.718381 5.564213 15 S 4.189647 3.117282 3.117265 4.659333 5.813951 16 O 4.289787 3.970693 3.970726 4.751682 5.490644 17 O 5.241258 3.573813 3.573461 5.619815 7.049436 18 H 4.664009 4.024698 1.080556 2.434830 4.762610 19 H 2.699889 1.080555 4.024698 5.614537 5.935694 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564212 3.718381 0.000000 14 H 6.009973 4.934401 2.098737 0.000000 15 S 5.813979 4.659396 2.995402 2.995406 0.000000 16 O 5.490653 4.751691 4.146744 4.146783 1.404037 17 O 7.049602 5.620232 3.037776 3.037497 1.406101 18 H 5.935694 5.614539 3.734729 1.798269 3.744795 19 H 4.762610 2.434831 1.798270 3.734733 3.744829 16 17 18 19 16 O 0.000000 17 O 2.641417 0.000000 18 H 4.480998 4.129277 0.000000 19 H 4.480958 4.129814 5.105186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6119800 0.6149680 0.6141801 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1544780375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000343 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110936766406E-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=2.54D-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= 28 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.10D-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 6 -0.000289174 0.000005094 -0.000398185 2 6 -0.000289151 -0.000005169 -0.000398110 3 6 -0.000134273 0.000010314 -0.000144270 4 6 0.000064392 -0.000007837 0.000132732 5 6 0.000064421 0.000007891 0.000132764 6 6 -0.000134239 -0.000010333 -0.000144251 7 6 -0.000427614 -0.000014041 -0.000613062 8 6 -0.000427486 0.000013887 -0.000612843 9 1 -0.000012921 0.000001201 -0.000015699 10 1 0.000022080 0.000001676 0.000026528 11 1 0.000022087 -0.000001669 0.000026533 12 1 -0.000012917 -0.000001202 -0.000015696 13 1 -0.000042974 -0.000002727 -0.000060764 14 1 -0.000042956 0.000002714 -0.000060740 15 16 0.000698689 0.000000930 0.001245761 16 8 0.000924998 -0.000000495 0.000769957 17 8 0.000090914 -0.000000219 0.000243583 18 1 -0.000036932 0.000001536 -0.000057107 19 1 -0.000036945 -0.000001551 -0.000057131 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245761 RMS 0.000305016 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 = 0.004508408 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.57166 # 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 6 0 -0.798757 0.744181 -0.829898 2 6 0 -0.798678 -0.744276 -0.829801 3 6 0 -1.898227 -1.416620 -0.116477 4 6 0 -2.876164 -0.729194 0.503802 5 6 0 -2.876247 0.729053 0.503697 6 6 0 -1.898386 1.416502 -0.116676 7 6 0 0.152483 1.471889 -1.439902 8 6 0 0.152628 -1.471963 -1.439725 9 1 0 -1.882529 -2.506792 -0.119573 10 1 0 -3.690710 -1.229212 1.026326 11 1 0 -3.690853 1.229053 1.026146 12 1 0 -1.882811 2.506675 -0.119926 13 1 0 0.973441 1.048524 -2.002172 14 1 0 0.973538 -1.048588 -2.002059 15 16 0 1.980139 0.000162 0.644003 16 8 0 1.583211 0.000269 1.990800 17 8 0 3.151434 -0.000246 -0.133915 18 1 0 0.163220 -2.552421 -1.439907 19 1 0 0.162962 2.552348 -1.440222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488457 0.000000 3 C 2.527225 1.473053 0.000000 4 C 2.874928 2.468739 1.346723 0.000000 5 C 2.468739 2.874927 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487632 3.781580 4.218465 3.674587 8 C 2.487633 1.344068 2.441322 3.674586 4.218464 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134037 1.089282 2.184329 11 H 3.470478 3.962731 3.393918 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.146517 2.780106 4.228387 4.925408 4.604513 14 H 2.780110 2.146519 3.455127 4.604515 4.925410 15 S 3.232369 3.232354 4.198491 4.912768 4.912784 16 O 3.766101 3.766104 4.309131 4.757027 4.757033 17 O 4.079531 4.079366 5.244568 6.104915 6.105028 18 H 3.487850 2.137023 2.700199 4.042279 4.876887 19 H 2.137022 3.487849 4.664065 4.876887 4.042279 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781580 2.943852 0.000000 9 H 3.923327 4.659875 2.637335 0.000000 10 H 3.393919 5.305502 4.572918 2.492953 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637336 4.659876 5.013467 4.305722 13 H 3.455126 1.081369 2.709785 4.933661 6.009508 14 H 4.228391 2.709789 1.081369 3.718498 5.564077 15 S 4.198524 3.138306 3.138291 4.667768 5.815158 16 O 4.309140 3.997794 3.997816 4.769736 5.500553 17 O 5.244822 3.586989 3.586632 5.623500 7.047798 18 H 4.664066 4.024324 1.080510 2.435252 4.762979 19 H 2.700199 1.080510 4.024324 5.614538 5.935894 11 12 13 14 15 11 H 0.000000 12 H 2.492952 0.000000 13 H 5.564076 3.718499 0.000000 14 H 6.009510 4.933665 2.097112 0.000000 15 S 5.815183 4.667824 3.019064 3.019067 0.000000 16 O 5.500565 4.769753 4.173066 4.173095 1.404070 17 O 7.047964 5.623920 3.055153 3.054867 1.406090 18 H 5.935894 5.614539 3.733551 1.798373 3.762918 19 H 4.762979 2.435253 1.798374 3.733555 3.762948 16 17 18 19 16 O 0.000000 17 O 2.640783 0.000000 18 H 4.505813 4.141091 0.000000 19 H 4.505788 4.141635 5.104769 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017399 0.6127047 0.6119746 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8554505364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000348 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112295898095E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 28 RMS=3.62D-08 Max=3.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.04D-09 Max=7.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274618 0.000005129 -0.000375487 2 6 -0.000274602 -0.000005201 -0.000375427 3 6 -0.000127194 0.000009929 -0.000136157 4 6 0.000056895 -0.000007266 0.000117767 5 6 0.000056919 0.000007315 0.000117792 6 6 -0.000127168 -0.000009948 -0.000136141 7 6 -0.000408519 -0.000012539 -0.000578717 8 6 -0.000408382 0.000012400 -0.000578492 9 1 -0.000012079 0.000001130 -0.000014510 10 1 0.000020394 0.000001582 0.000023995 11 1 0.000020402 -0.000001575 0.000024001 12 1 -0.000012073 -0.000001132 -0.000014504 13 1 -0.000041576 -0.000002229 -0.000057949 14 1 -0.000041560 0.000002214 -0.000057925 15 16 0.000673973 0.000000963 0.001193547 16 8 0.000893129 -0.000000517 0.000733434 17 8 0.000076532 -0.000000241 0.000221822 18 1 -0.000035230 0.000001316 -0.000053511 19 1 -0.000035244 -0.000001329 -0.000053537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193547 RMS 0.000291122 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 = 0.004541272 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 7.81594 # 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 6 0 -0.804169 0.744176 -0.837328 2 6 0 -0.804090 -0.744271 -0.837230 3 6 0 -1.900611 -1.416621 -0.119241 4 6 0 -2.875263 -0.729199 0.506180 5 6 0 -2.875346 0.729059 0.506076 6 6 0 -1.900769 1.416503 -0.119440 7 6 0 0.144444 1.471745 -1.451475 8 6 0 0.144591 -1.471822 -1.451293 9 1 0 -1.885292 -2.506792 -0.122990 10 1 0 -3.687248 -1.229201 1.032680 11 1 0 -3.687389 1.229044 1.032502 12 1 0 -1.885574 2.506675 -0.123343 13 1 0 0.963961 1.047795 -2.015371 14 1 0 0.964061 -1.047862 -2.015252 15 16 0 1.985171 0.000169 0.652812 16 8 0 1.596487 0.000261 2.002041 17 8 0 3.152650 -0.000250 -0.130799 18 1 0 0.154972 -2.552238 -1.452480 19 1 0 0.154710 2.552162 -1.452802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473065 0.000000 4 C 2.874939 2.468752 1.346718 0.000000 5 C 2.468752 2.874939 2.438252 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344024 2.487517 3.781502 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674603 4.218434 9 H 3.499700 2.187605 1.090285 2.129727 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184326 11 H 3.470492 3.962737 3.393911 2.184325 1.089277 12 H 2.187605 3.499699 3.923328 3.441898 2.129727 13 H 2.146218 2.779482 4.227816 4.924994 4.604298 14 H 2.779486 2.146221 3.455023 4.604300 4.924996 15 S 3.248766 3.248752 4.207453 4.917042 4.917056 16 O 3.791909 3.791907 4.328637 4.771401 4.771410 17 O 4.087758 4.087591 5.248017 6.105149 6.105263 18 H 3.487794 2.137072 2.700476 4.042542 4.877056 19 H 2.137071 3.487793 4.664115 4.877056 4.042542 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781501 2.943567 0.000000 9 H 3.923328 4.659770 2.637419 0.000000 10 H 3.393912 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572963 5.305468 4.305716 2.458245 12 H 1.090285 2.637420 4.659770 5.013468 4.305716 13 H 3.455022 1.081351 2.708878 4.932995 6.009082 14 H 4.227819 2.708881 1.081352 3.718595 5.563942 15 S 4.207482 3.159404 3.159390 4.676239 5.816527 16 O 4.328652 4.024980 4.024991 4.787888 5.510816 17 O 5.248272 3.600035 3.599673 5.627049 7.046148 18 H 4.664116 4.023997 1.080467 2.435628 4.763308 19 H 2.700476 1.080467 4.023997 5.614537 5.936074 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563941 3.718595 0.000000 14 H 6.009084 4.932999 2.095657 0.000000 15 S 5.816548 4.676286 3.042957 3.042959 0.000000 16 O 5.510831 4.787914 4.199645 4.199663 1.404099 17 O 7.046316 5.627470 3.072518 3.072226 1.406077 18 H 5.936074 5.614538 3.732499 1.798468 3.781093 19 H 4.763308 2.435629 1.798469 3.732502 3.781119 16 17 18 19 16 O 0.000000 17 O 2.640199 0.000000 18 H 4.530667 4.152777 0.000000 19 H 4.530658 4.153329 5.104401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5916802 0.6111973 0.6089818 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5578135144 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000352 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113591763536E-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=2.55D-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= 28 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 6 -0.000261724 0.000005157 -0.000355432 2 6 -0.000261703 -0.000005220 -0.000355366 3 6 -0.000121076 0.000009558 -0.000129169 4 6 0.000050332 -0.000006782 0.000104811 5 6 0.000050351 0.000006825 0.000104832 6 6 -0.000121046 -0.000009577 -0.000129151 7 6 -0.000391365 -0.000011364 -0.000548075 8 6 -0.000391219 0.000011229 -0.000547844 9 1 -0.000011351 0.000001066 -0.000013501 10 1 0.000018905 0.000001500 0.000021800 11 1 0.000018913 -0.000001493 0.000021806 12 1 -0.000011346 -0.000001067 -0.000013496 13 1 -0.000040299 -0.000001824 -0.000055330 14 1 -0.000040283 0.000001811 -0.000055309 15 16 0.000651498 0.000001006 0.001146260 16 8 0.000864809 -0.000000541 0.000700369 17 8 0.000064000 -0.000000271 0.000203480 18 1 -0.000033690 0.000001138 -0.000050327 19 1 -0.000033707 -0.000001151 -0.000050357 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146260 RMS 0.000278717 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 = 0.004589142 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.06022 # 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 6 0 -0.809578 0.744169 -0.844689 2 6 0 -0.809499 -0.744266 -0.844590 3 6 0 -1.902996 -1.416620 -0.121987 4 6 0 -2.874440 -0.729203 0.508403 5 6 0 -2.874522 0.729064 0.508300 6 6 0 -1.903154 1.416502 -0.122185 7 6 0 0.136388 1.471620 -1.462955 8 6 0 0.136539 -1.471699 -1.462768 9 1 0 -1.888023 -2.506790 -0.126323 10 1 0 -3.683907 -1.229191 1.038769 11 1 0 -3.684047 1.229035 1.038593 12 1 0 -1.888304 2.506672 -0.126674 13 1 0 0.954389 1.047140 -2.028621 14 1 0 0.954493 -1.047210 -2.028495 15 16 0 1.990254 0.000177 0.661664 16 8 0 1.609938 0.000253 2.013305 17 8 0 3.153751 -0.000254 -0.127825 18 1 0 0.146718 -2.552076 -1.464867 19 1 0 0.146452 2.551997 -1.465196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468765 2.874950 2.438254 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438255 1.346714 7 C 1.343983 2.487414 3.781431 4.218408 3.674618 8 C 2.487414 1.343983 2.441400 3.674617 4.218407 9 H 3.499690 2.187605 1.090281 2.129721 3.441900 10 H 3.962743 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393903 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.145942 2.778914 4.227294 4.924613 4.604096 14 H 2.778918 2.145944 3.454922 4.604098 4.924616 15 S 3.265224 3.265213 4.216494 4.921457 4.921468 16 O 3.817800 3.817793 4.348299 4.786072 4.786083 17 O 4.095856 4.095687 5.251363 6.105345 6.105460 18 H 3.487743 2.137118 2.700725 4.042779 4.877209 19 H 2.137117 3.487742 4.664159 4.877209 4.042779 6 7 8 9 10 6 C 0.000000 7 C 2.441401 0.000000 8 C 3.781430 2.943319 0.000000 9 H 3.923323 4.659675 2.637490 0.000000 10 H 3.393904 5.305437 4.572998 2.492970 0.000000 11 H 2.134040 4.572999 5.305436 4.305708 2.458226 12 H 1.090281 2.637491 4.659676 5.013463 4.305708 13 H 3.454921 1.081335 2.708065 4.932389 6.008689 14 H 4.227298 2.708069 1.081336 3.718674 5.563811 15 S 4.216518 3.180561 3.180549 4.684746 5.818046 16 O 4.348321 4.052240 4.052238 4.806142 5.521417 17 O 5.251620 3.612957 3.612588 5.630472 7.044487 18 H 4.664160 4.023710 1.080427 2.435965 4.763603 19 H 2.700725 1.080427 4.023709 5.614535 5.936234 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563809 3.718674 0.000000 14 H 6.008692 4.932393 2.094350 0.000000 15 S 5.818064 4.684785 3.067048 3.067047 0.000000 16 O 5.521436 4.806178 4.226450 4.226456 1.404127 17 O 7.044655 5.630897 3.089863 3.089563 1.406065 18 H 5.936235 5.614536 3.731555 1.798555 3.799310 19 H 4.763603 2.435965 1.798557 3.731559 3.799332 16 17 18 19 16 O 0.000000 17 O 2.639658 0.000000 18 H 4.555554 4.164339 0.000000 19 H 4.555563 4.164900 5.104074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818041 0.6096584 0.6059906 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2616729696 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000356 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114831163935E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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= 28 RMS=3.56D-08 Max=3.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250292 0.000005157 -0.000337639 2 6 -0.000250272 -0.000005216 -0.000337572 3 6 -0.000115739 0.000009206 -0.000123162 4 6 0.000044627 -0.000006344 0.000093606 5 6 0.000044647 0.000006383 0.000093628 6 6 -0.000115713 -0.000009223 -0.000123149 7 6 -0.000375812 -0.000010433 -0.000520567 8 6 -0.000375657 0.000010305 -0.000520335 9 1 -0.000010728 0.000001012 -0.000012645 10 1 0.000017602 0.000001423 0.000019899 11 1 0.000017608 -0.000001417 0.000019902 12 1 -0.000010723 -0.000001014 -0.000012641 13 1 -0.000039121 -0.000001494 -0.000052889 14 1 -0.000039102 0.000001481 -0.000052864 15 16 0.000630797 0.000001056 0.001103202 16 8 0.000839448 -0.000000568 0.000670239 17 8 0.000053037 -0.000000302 0.000188016 18 1 -0.000032297 0.000000994 -0.000047501 19 1 -0.000032314 -0.000001007 -0.000047530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103202 RMS 0.000267566 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 = 0.004652675 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.30449 # 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 6 0 -0.814986 0.744161 -0.851988 2 6 0 -0.814906 -0.744260 -0.851888 3 6 0 -1.905386 -1.416617 -0.124719 4 6 0 -2.873689 -0.729207 0.510485 5 6 0 -2.873770 0.729068 0.510382 6 6 0 -1.905543 1.416498 -0.124916 7 6 0 0.128321 1.471510 -1.474343 8 6 0 0.128474 -1.471592 -1.474151 9 1 0 -1.890730 -2.506786 -0.129586 10 1 0 -3.680678 -1.229181 1.044614 11 1 0 -3.680817 1.229027 1.044439 12 1 0 -1.891009 2.506667 -0.129936 13 1 0 0.944737 1.046548 -2.041904 14 1 0 0.944846 -1.046622 -2.041771 15 16 0 1.995383 0.000186 0.670553 16 8 0 1.623559 0.000243 2.024582 17 8 0 3.154744 -0.000260 -0.124974 18 1 0 0.138463 -2.551932 -1.477077 19 1 0 0.138193 2.551850 -1.477414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488420 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874961 2.468780 1.346710 0.000000 5 C 2.468780 2.874960 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487320 3.781366 4.218383 3.674630 8 C 2.487321 1.343946 2.441429 3.674629 4.218383 9 H 3.499677 2.187605 1.090278 2.129715 3.441901 10 H 3.962748 3.470522 2.134042 1.089266 2.184318 11 H 3.470522 3.962747 3.393895 2.184318 1.089266 12 H 2.187605 3.499677 3.923314 3.441901 2.129715 13 H 2.145685 2.778394 4.226817 4.924263 4.603906 14 H 2.778398 2.145687 3.454824 4.603908 4.924266 15 S 3.281738 3.281730 4.225611 4.926002 4.926010 16 O 3.843771 3.843758 4.368117 4.801023 4.801038 17 O 4.103836 4.103664 5.254615 6.105503 6.105619 18 H 3.487697 2.137160 2.700950 4.042993 4.877346 19 H 2.137159 3.487695 4.664196 4.877346 4.042993 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781366 2.943102 0.000000 9 H 3.923314 4.659589 2.637549 0.000000 10 H 3.393895 5.305408 4.573028 2.492977 0.000000 11 H 2.134042 4.573029 5.305407 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454823 1.081320 2.707334 4.931836 6.008328 14 H 4.226820 2.707338 1.081321 3.718739 5.563684 15 S 4.225628 3.201765 3.201755 4.693293 5.819702 16 O 4.368145 4.079564 4.079548 4.824506 5.532338 17 O 5.254875 3.625761 3.625383 5.633782 7.042811 18 H 4.664197 4.023456 1.080390 2.436267 4.763868 19 H 2.700950 1.080389 4.023455 5.614531 5.936379 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563682 3.718739 0.000000 14 H 6.008330 4.931841 2.093170 0.000000 15 S 5.819716 4.693322 3.091303 3.091300 0.000000 16 O 5.532360 4.824552 4.253453 4.253446 1.404154 17 O 7.042980 5.634211 3.107178 3.106868 1.406052 18 H 5.936379 5.614532 3.730706 1.798635 3.817561 19 H 4.763868 2.436267 1.798637 3.730709 3.817578 16 17 18 19 16 O 0.000000 17 O 2.639151 0.000000 18 H 4.580472 4.175782 0.000000 19 H 4.580501 4.176354 5.103782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721134 0.6080888 0.6030019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9671303421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000360 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116019797481E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 27 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.27D-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 6 -0.000240059 0.000005151 -0.000321752 2 6 -0.000240035 -0.000005205 -0.000321685 3 6 -0.000111074 0.000008881 -0.000117944 4 6 0.000039706 -0.000005986 0.000083874 5 6 0.000039725 0.000006023 0.000083894 6 6 -0.000111049 -0.000008899 -0.000117931 7 6 -0.000361603 -0.000009694 -0.000495703 8 6 -0.000361440 0.000009573 -0.000495462 9 1 -0.000010189 0.000000964 -0.000011919 10 1 0.000016460 0.000001359 0.000018241 11 1 0.000016466 -0.000001353 0.000018244 12 1 -0.000010186 -0.000000966 -0.000011918 13 1 -0.000038016 -0.000001230 -0.000050599 14 1 -0.000037995 0.000001217 -0.000050574 15 16 0.000611492 0.000001103 0.001063732 16 8 0.000816490 -0.000000590 0.000642548 17 8 0.000043357 -0.000000335 0.000174926 18 1 -0.000031017 0.000000879 -0.000044972 19 1 -0.000031035 -0.000000891 -0.000045000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063732 RMS 0.000257456 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 = 0.004737195 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.54877 # 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 6 0 -0.820396 0.744152 -0.859231 2 6 0 -0.820314 -0.744252 -0.859129 3 6 0 -1.907782 -1.416612 -0.127443 4 6 0 -2.873003 -0.729210 0.512436 5 6 0 -2.873084 0.729072 0.512334 6 6 0 -1.907939 1.416493 -0.127641 7 6 0 0.120244 1.471413 -1.485639 8 6 0 0.120401 -1.471498 -1.485441 9 1 0 -1.893417 -2.506779 -0.132792 10 1 0 -3.677551 -1.229172 1.050237 11 1 0 -3.677689 1.229020 1.050063 12 1 0 -1.893696 2.506660 -0.133142 13 1 0 0.935017 1.046012 -2.055201 14 1 0 0.935131 -1.046089 -2.055061 15 16 0 2.000550 0.000196 0.679474 16 8 0 1.637347 0.000232 2.035868 17 8 0 3.155634 -0.000266 -0.122232 18 1 0 0.130212 -2.551801 -1.489119 19 1 0 0.129937 2.551717 -1.489464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488404 0.000000 3 C 2.527217 1.473098 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468794 2.874971 2.438254 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487235 3.781306 4.218361 3.674639 8 C 2.487235 1.343911 2.441454 3.674639 4.218360 9 H 3.499663 2.187605 1.090275 2.129709 3.441899 10 H 3.962752 3.470536 2.134044 1.089261 2.184314 11 H 3.470536 3.962752 3.393886 2.184314 1.089261 12 H 2.187605 3.499663 3.923302 3.441899 2.129709 13 H 2.145446 2.777917 4.226378 4.923940 4.603729 14 H 2.777921 2.145448 3.454729 4.603731 4.923943 15 S 3.298305 3.298299 4.234799 4.930665 4.930670 16 O 3.869821 3.869802 4.388087 4.816242 4.816259 17 O 4.111707 4.111532 5.257779 6.105622 6.105739 18 H 3.487653 2.137199 2.701154 4.043187 4.877471 19 H 2.137198 3.487651 4.664229 4.877471 4.043187 6 7 8 9 10 6 C 0.000000 7 C 2.441455 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923302 4.659510 2.637599 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573055 5.305380 4.305690 2.458192 12 H 1.090274 2.637601 4.659511 5.013439 4.305690 13 H 3.454728 1.081306 2.706673 4.931330 6.007993 14 H 4.226382 2.706677 1.081307 3.718793 5.563562 15 S 4.234810 3.223003 3.222996 4.701881 5.821481 16 O 4.388122 4.106944 4.106913 4.842984 5.543559 17 O 5.258042 3.638449 3.638063 5.636988 7.041115 18 H 4.664230 4.023228 1.080354 2.436539 4.764109 19 H 2.701154 1.080354 4.023228 5.614526 5.936510 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563561 3.718793 0.000000 14 H 6.007996 4.931335 2.092101 0.000000 15 S 5.821489 4.701900 3.115693 3.115688 0.000000 16 O 5.543585 4.843042 4.280627 4.280607 1.404180 17 O 7.041286 5.637422 3.124453 3.124133 1.406041 18 H 5.936511 5.614527 3.729936 1.798709 3.835838 19 H 4.764109 2.436540 1.798711 3.729939 3.835850 16 17 18 19 16 O 0.000000 17 O 2.638672 0.000000 18 H 4.605417 4.187110 0.000000 19 H 4.605467 4.187694 5.103518 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626089 0.6064893 0.6000172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6742838851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000363 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117162340223E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-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= 25 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-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 6 -0.000230828 0.000005124 -0.000307442 2 6 -0.000230800 -0.000005173 -0.000307369 3 6 -0.000106934 0.000008587 -0.000113383 4 6 0.000035464 -0.000005662 0.000075388 5 6 0.000035482 0.000005695 0.000075409 6 6 -0.000106915 -0.000008605 -0.000113383 7 6 -0.000348462 -0.000009108 -0.000473013 8 6 -0.000348292 0.000008990 -0.000472770 9 1 -0.000009722 0.000000923 -0.000011302 10 1 0.000015461 0.000001299 0.000016785 11 1 0.000015467 -0.000001294 0.000016788 12 1 -0.000009718 -0.000000925 -0.000011299 13 1 -0.000036967 -0.000001014 -0.000048446 14 1 -0.000036946 0.000001002 -0.000048422 15 16 0.000593244 0.000001164 0.001027231 16 8 0.000795435 -0.000000622 0.000616858 17 8 0.000034710 -0.000000371 0.000163760 18 1 -0.000029831 0.000000786 -0.000042682 19 1 -0.000029849 -0.000000798 -0.000042711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027231 RMS 0.000248192 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 = 0.004842162 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.79305 # 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 6 0 -0.825807 0.744142 -0.866421 2 6 0 -0.825725 -0.744244 -0.866317 3 6 0 -1.910187 -1.416606 -0.130165 4 6 0 -2.872376 -0.729212 0.514267 5 6 0 -2.872457 0.729076 0.514165 6 6 0 -1.910344 1.416486 -0.130363 7 6 0 0.112161 1.471326 -1.496844 8 6 0 0.112322 -1.471413 -1.496640 9 1 0 -1.896093 -2.506771 -0.135956 10 1 0 -3.674513 -1.229163 1.055657 11 1 0 -3.674650 1.229013 1.055484 12 1 0 -1.896371 2.506652 -0.136305 13 1 0 0.925240 1.045522 -2.068498 14 1 0 0.925359 -1.045602 -2.068350 15 16 0 2.005751 0.000207 0.688421 16 8 0 1.651298 0.000221 2.047157 17 8 0 3.156425 -0.000273 -0.119584 18 1 0 0.121967 -2.551682 -1.501001 19 1 0 0.121687 2.551595 -1.501354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468809 2.874981 2.438253 1.458288 0.000000 6 C 1.473108 2.527209 2.833092 2.438253 1.346704 7 C 1.343880 2.487156 3.781250 4.218341 3.674648 8 C 2.487157 1.343880 2.441475 3.674647 4.218340 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089255 2.184309 11 H 3.470551 3.962757 3.393876 2.184309 1.089256 12 H 2.187605 3.499647 3.923287 3.441896 2.129703 13 H 2.145224 2.777477 4.225974 4.923641 4.603562 14 H 2.777481 2.145226 3.454638 4.603565 4.923644 15 S 3.314920 3.314917 4.244056 4.935433 4.935436 16 O 3.895947 3.895922 4.408209 4.831713 4.831733 17 O 4.119477 4.119299 5.260861 6.105699 6.105817 18 H 3.487611 2.137236 2.701340 4.043364 4.877586 19 H 2.137235 3.487610 4.664257 4.877586 4.043364 6 7 8 9 10 6 C 0.000000 7 C 2.441476 0.000000 8 C 3.781250 2.942739 0.000000 9 H 3.923287 4.659437 2.637643 0.000000 10 H 3.393876 5.305356 4.573076 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637644 4.659437 5.013423 4.305680 13 H 3.454637 1.081293 2.706070 4.930864 6.007684 14 H 4.225977 2.706074 1.081293 3.718837 5.563447 15 S 4.244061 3.244266 3.244261 4.710512 5.823368 16 O 4.408252 4.134373 4.134326 4.861581 5.555063 17 O 5.261128 3.651026 3.650630 5.640100 7.039395 18 H 4.664258 4.023022 1.080322 2.436787 4.764328 19 H 2.701340 1.080321 4.023022 5.614519 5.936630 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563445 3.718838 0.000000 14 H 6.007687 4.930869 2.091124 0.000000 15 S 5.823371 4.710519 3.140190 3.140183 0.000000 16 O 5.555094 4.861651 4.307949 4.307915 1.404208 17 O 7.039568 5.640540 3.141678 3.141346 1.406031 18 H 5.936630 5.614519 3.729233 1.798778 3.854134 19 H 4.764328 2.436788 1.798779 3.729237 3.854140 16 17 18 19 16 O 0.000000 17 O 2.638214 0.000000 18 H 4.630388 4.198325 0.000000 19 H 4.630459 4.198923 5.103278 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5532908 0.6048610 0.5970375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3832247090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000366 0.000000 -0.000498 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118262564364E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 25 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222356 0.000005101 -0.000294386 2 6 -0.000222324 -0.000005147 -0.000294311 3 6 -0.000103234 0.000008319 -0.000109334 4 6 0.000031820 -0.000005403 0.000067916 5 6 0.000031837 0.000005436 0.000067932 6 6 -0.000103218 -0.000008335 -0.000109334 7 6 -0.000336185 -0.000008639 -0.000452102 8 6 -0.000336007 0.000008526 -0.000451855 9 1 -0.000009316 0.000000888 -0.000010771 10 1 0.000014582 0.000001248 0.000015495 11 1 0.000014588 -0.000001244 0.000015500 12 1 -0.000009312 -0.000000890 -0.000010769 13 1 -0.000035951 -0.000000838 -0.000046399 14 1 -0.000035928 0.000000826 -0.000046372 15 16 0.000575760 0.000001226 0.000993142 16 8 0.000775846 -0.000000657 0.000592757 17 8 0.000026866 -0.000000405 0.000154126 18 1 -0.000028724 0.000000713 -0.000040603 19 1 -0.000028743 -0.000000724 -0.000040631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993142 RMS 0.000239600 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 = 0.004970570 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.03733 # 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 6 0 -0.831222 0.744132 -0.873564 2 6 0 -0.831139 -0.744236 -0.873459 3 6 0 -1.912602 -1.416599 -0.132889 4 6 0 -2.871803 -0.729215 0.515988 5 6 0 -2.871883 0.729079 0.515886 6 6 0 -1.912758 1.416479 -0.133086 7 6 0 0.104076 1.471246 -1.507960 8 6 0 0.104241 -1.471336 -1.507749 9 1 0 -1.898761 -2.506762 -0.139088 10 1 0 -3.671557 -1.229155 1.060891 11 1 0 -3.671692 1.229006 1.060720 12 1 0 -1.899038 2.506642 -0.139436 13 1 0 0.915416 1.045072 -2.081779 14 1 0 0.915541 -1.045155 -2.081623 15 16 0 2.010979 0.000219 0.697392 16 8 0 1.665409 0.000208 2.058444 17 8 0 3.157118 -0.000281 -0.117020 18 1 0 0.113732 -2.551573 -1.512732 19 1 0 0.113446 2.551483 -1.513095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527200 1.473118 0.000000 4 C 2.874991 2.468825 1.346702 0.000000 5 C 2.468825 2.874990 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487082 3.781198 4.218323 3.674656 8 C 2.487083 1.343851 2.441494 3.674655 4.218322 9 H 3.499629 2.187605 1.090268 2.129697 3.441892 10 H 3.962761 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962761 3.393866 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.145017 2.777070 4.225598 4.923364 4.603407 14 H 2.777074 2.145019 3.454552 4.603409 4.923367 15 S 3.331579 3.331579 4.253378 4.940297 4.940296 16 O 3.922150 3.922117 4.428481 4.847424 4.847448 17 O 4.127151 4.126968 5.263864 6.105730 6.105849 18 H 3.487570 2.137270 2.701511 4.043527 4.877691 19 H 2.137269 3.487569 4.664281 4.877691 4.043527 6 7 8 9 10 6 C 0.000000 7 C 2.441495 0.000000 8 C 3.781198 2.942582 0.000000 9 H 3.923270 4.659369 2.637681 0.000000 10 H 3.393867 5.305333 4.573097 2.492997 0.000000 11 H 2.134050 4.573098 5.305333 4.305669 2.458161 12 H 1.090268 2.637682 4.659369 5.013404 4.305669 13 H 3.454550 1.081280 2.705517 4.930433 6.007396 14 H 4.225602 2.705521 1.081281 3.718876 5.563337 15 S 4.253375 3.265544 3.265543 4.719186 5.825350 16 O 4.428533 4.161844 4.161781 4.880302 5.566835 17 O 5.264135 3.663492 3.663085 5.643124 7.037642 18 H 4.664281 4.022834 1.080291 2.437014 4.764529 19 H 2.701511 1.080290 4.022833 5.614510 5.936739 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563335 3.718876 0.000000 14 H 6.007399 4.930437 2.090227 0.000000 15 S 5.825348 4.719182 3.164770 3.164761 0.000000 16 O 5.566871 4.880386 4.335398 4.335348 1.404236 17 O 7.037817 5.643570 3.158840 3.158496 1.406024 18 H 5.936739 5.614510 3.728588 1.798841 3.872446 19 H 4.764530 2.437015 1.798843 3.728591 3.872445 16 17 18 19 16 O 0.000000 17 O 2.637771 0.000000 18 H 4.655383 4.209431 0.000000 19 H 4.655478 4.210044 5.103057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441585 0.6032050 0.5940640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0940394142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000368 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119323439411E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 25 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.06D-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 6 -0.000214494 0.000005049 -0.000282335 2 6 -0.000214465 -0.000005089 -0.000282257 3 6 -0.000099853 0.000008072 -0.000105695 4 6 0.000028658 -0.000005164 0.000061282 5 6 0.000028675 0.000005193 0.000061297 6 6 -0.000099841 -0.000008090 -0.000105698 7 6 -0.000324534 -0.000008249 -0.000432597 8 6 -0.000324346 0.000008139 -0.000432341 9 1 -0.000008951 0.000000858 -0.000010305 10 1 0.000013803 0.000001204 0.000014342 11 1 0.000013809 -0.000001200 0.000014345 12 1 -0.000008948 -0.000000860 -0.000010304 13 1 -0.000034958 -0.000000695 -0.000044447 14 1 -0.000034935 0.000000685 -0.000044422 15 16 0.000558816 0.000001296 0.000960972 16 8 0.000757322 -0.000000696 0.000569888 17 8 0.000019616 -0.000000443 0.000145672 18 1 -0.000027677 0.000000654 -0.000038683 19 1 -0.000027699 -0.000000664 -0.000038714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960972 RMS 0.000231529 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 = 0.005119208 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.28161 # 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 6 0 -0.836642 0.744121 -0.880663 2 6 0 -0.836558 -0.744226 -0.880556 3 6 0 -1.915028 -1.416591 -0.135618 4 6 0 -2.871278 -0.729216 0.517606 5 6 0 -2.871358 0.729081 0.517504 6 6 0 -1.915184 1.416471 -0.135816 7 6 0 0.095991 1.471173 -1.518986 8 6 0 0.096161 -1.471265 -1.518768 9 1 0 -1.901427 -2.506752 -0.142197 10 1 0 -3.668672 -1.229147 1.065955 11 1 0 -3.668807 1.229000 1.065785 12 1 0 -1.901703 2.506632 -0.142545 13 1 0 0.905556 1.044655 -2.095033 14 1 0 0.905687 -1.044742 -2.094867 15 16 0 2.016230 0.000232 0.706383 16 8 0 1.679679 0.000195 2.069725 17 8 0 3.157715 -0.000290 -0.114531 18 1 0 0.105510 -2.551471 -1.524319 19 1 0 0.105218 2.551379 -1.524692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473128 0.000000 4 C 2.875000 2.468840 1.346700 0.000000 5 C 2.468840 2.874999 2.438246 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 C 1.343825 2.487013 3.781148 4.218306 3.674664 8 C 2.487013 1.343824 2.441511 3.674663 4.218305 9 H 3.499611 2.187605 1.090266 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962764 3.393856 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.144823 2.776690 4.225249 4.923106 4.603262 14 H 2.776695 2.144826 3.454470 4.603264 4.923109 15 S 3.348278 3.348282 4.262762 4.945247 4.945241 16 O 3.948428 3.948388 4.448903 4.863365 4.863394 17 O 4.134730 4.134543 5.266789 6.105709 6.105831 18 H 3.487531 2.137301 2.701669 4.043679 4.877788 19 H 2.137301 3.487530 4.664301 4.877788 4.043679 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942437 0.000000 9 H 3.923252 4.659304 2.637715 0.000000 10 H 3.393857 5.305312 4.573116 2.493003 0.000000 11 H 2.134053 4.573116 5.305311 4.305658 2.458146 12 H 1.090265 2.637716 4.659304 5.013384 4.305658 13 H 3.454468 1.081269 2.705005 4.930031 6.007127 14 H 4.225253 2.705009 1.081270 3.718909 5.563233 15 S 4.262751 3.286830 3.286832 4.727905 5.827416 16 O 4.448964 4.189354 4.189272 4.899152 5.578861 17 O 5.267064 3.675846 3.675426 5.646063 7.035851 18 H 4.664302 4.022659 1.080261 2.437223 4.764716 19 H 2.701669 1.080261 4.022658 5.614499 5.936840 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563232 3.718909 0.000000 14 H 6.007131 4.930036 2.089397 0.000000 15 S 5.827408 4.727887 3.189411 3.189401 0.000000 16 O 5.578903 4.899251 4.362954 4.362887 1.404267 17 O 7.036029 5.646517 3.175928 3.175569 1.406019 18 H 5.936840 5.614500 3.727990 1.798900 3.890767 19 H 4.764716 2.437224 1.798902 3.727994 3.890760 16 17 18 19 16 O 0.000000 17 O 2.637340 0.000000 18 H 4.680402 4.220425 0.000000 19 H 4.680523 4.221055 5.102850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352114 0.6015224 0.5910980 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8068093782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000370 0.000000 -0.000497 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120347239398E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 25 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.66D-09 Max=6.99D-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 6 -0.000207070 0.000004998 -0.000271043 2 6 -0.000207040 -0.000005037 -0.000270964 3 6 -0.000096723 0.000007852 -0.000102358 4 6 0.000025906 -0.000004976 0.000055324 5 6 0.000025922 0.000005003 0.000055335 6 6 -0.000096714 -0.000007866 -0.000102363 7 6 -0.000313351 -0.000007932 -0.000414192 8 6 -0.000313151 0.000007826 -0.000413929 9 1 -0.000008621 0.000000831 -0.000009895 10 1 0.000013104 0.000001164 0.000013293 11 1 0.000013110 -0.000001160 0.000013297 12 1 -0.000008620 -0.000000833 -0.000009895 13 1 -0.000033971 -0.000000577 -0.000042569 14 1 -0.000033945 0.000000567 -0.000042539 15 16 0.000542196 0.000001369 0.000930262 16 8 0.000739540 -0.000000737 0.000547950 17 8 0.000012799 -0.000000482 0.000138110 18 1 -0.000026675 0.000000606 -0.000036896 19 1 -0.000026696 -0.000000616 -0.000036926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930262 RMS 0.000223848 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 = 0.005291329 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.52589 # 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 6 0 -0.842066 0.744110 -0.887722 2 6 0 -0.841980 -0.744216 -0.887614 3 6 0 -1.917466 -1.416582 -0.138357 4 6 0 -2.870798 -0.729218 0.519127 5 6 0 -2.870877 0.729083 0.519026 6 6 0 -1.917622 1.416462 -0.138555 7 6 0 0.087911 1.471104 -1.529923 8 6 0 0.088086 -1.471198 -1.529698 9 1 0 -1.904093 -2.506741 -0.145293 10 1 0 -3.665853 -1.229139 1.070859 11 1 0 -3.665987 1.228994 1.070691 12 1 0 -1.904369 2.506621 -0.145641 13 1 0 0.895669 1.044266 -2.108245 14 1 0 0.895807 -1.044356 -2.108070 15 16 0 2.021498 0.000246 0.715393 16 8 0 1.694106 0.000179 2.080997 17 8 0 3.158212 -0.000300 -0.112111 18 1 0 0.097304 -2.551376 -1.535769 19 1 0 0.097005 2.551281 -1.536152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473137 0.000000 4 C 2.875008 2.468855 1.346698 0.000000 5 C 2.468855 2.875008 2.438242 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346699 7 C 1.343800 2.486946 3.781101 4.218291 3.674672 8 C 2.486946 1.343800 2.441526 3.674671 4.218290 9 H 3.499591 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962767 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129685 13 H 2.144642 2.776335 4.224922 4.922865 4.603125 14 H 2.776339 2.144645 3.454392 4.603128 4.922868 15 S 3.365013 3.365020 4.272204 4.950272 4.950263 16 O 3.974782 3.974734 4.469475 4.879529 4.879562 17 O 4.142215 4.142023 5.269635 6.105632 6.105756 18 H 3.487492 2.137332 2.701817 4.043820 4.877878 19 H 2.137331 3.487491 4.664318 4.877878 4.043821 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942301 0.000000 9 H 3.923232 4.659241 2.637746 0.000000 10 H 3.393847 5.305292 4.573133 2.493009 0.000000 11 H 2.134057 4.573134 5.305291 4.305647 2.458133 12 H 1.090263 2.637747 4.659241 5.013362 4.305648 13 H 3.454391 1.081258 2.704527 4.929655 6.006876 14 H 4.224926 2.704531 1.081259 3.718938 5.563136 15 S 4.272185 3.308115 3.308121 4.736669 5.829555 16 O 4.469547 4.216897 4.216796 4.918136 5.591133 17 O 5.269916 3.688085 3.687651 5.648919 7.034013 18 H 4.664319 4.022494 1.080234 2.437418 4.764890 19 H 2.701817 1.080233 4.022494 5.614487 5.936934 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563134 3.718939 0.000000 14 H 6.006879 4.929660 2.088622 0.000000 15 S 5.829540 4.736637 3.214094 3.214081 0.000000 16 O 5.591180 4.918251 4.390600 4.390515 1.404300 17 O 7.034193 5.649381 3.192925 3.192551 1.406016 18 H 5.936934 5.614488 3.727433 1.798956 3.909095 19 H 4.764890 2.437419 1.798957 3.727436 3.909080 16 17 18 19 16 O 0.000000 17 O 2.636917 0.000000 18 H 4.705445 4.231306 0.000000 19 H 4.705594 4.231956 5.102656 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264486 0.5998143 0.5881405 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5216119694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000372 0.000000 -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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121335646757E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-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=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.61D-09 Max=6.91D-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 6 -0.000199957 0.000004945 -0.000260336 2 6 -0.000199921 -0.000004978 -0.000260250 3 6 -0.000093764 0.000007648 -0.000099233 4 6 0.000023478 -0.000004828 0.000049903 5 6 0.000023492 0.000004853 0.000049914 6 6 -0.000093760 -0.000007664 -0.000099244 7 6 -0.000302475 -0.000007654 -0.000396614 8 6 -0.000302266 0.000007551 -0.000396340 9 1 -0.000008322 0.000000808 -0.000009528 10 1 0.000012467 0.000001129 0.000012327 11 1 0.000012472 -0.000001125 0.000012330 12 1 -0.000008320 -0.000000809 -0.000009527 13 1 -0.000032981 -0.000000480 -0.000040749 14 1 -0.000032955 0.000000471 -0.000040724 15 16 0.000525733 0.000001443 0.000900626 16 8 0.000722228 -0.000000775 0.000526674 17 8 0.000006269 -0.000000523 0.000131208 18 1 -0.000025696 0.000000569 -0.000035203 19 1 -0.000025721 -0.000000580 -0.000035237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900626 RMS 0.000216447 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 = 0.005491117 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 9.77017 # 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 6 0 -0.847494 0.744098 -0.894743 2 6 0 -0.847407 -0.744205 -0.894632 3 6 0 -1.919918 -1.416574 -0.141108 4 6 0 -2.870358 -0.729219 0.520557 5 6 0 -2.870437 0.729085 0.520456 6 6 0 -1.920074 1.416452 -0.141306 7 6 0 0.079838 1.471038 -1.540771 8 6 0 0.080018 -1.471134 -1.540538 9 1 0 -1.906764 -2.506730 -0.148383 10 1 0 -3.663094 -1.229132 1.075614 11 1 0 -3.663226 1.228988 1.075447 12 1 0 -1.907040 2.506609 -0.148731 13 1 0 0.885764 1.043901 -2.121404 14 1 0 0.885909 -1.043994 -2.121220 15 16 0 2.026780 0.000261 0.724421 16 8 0 1.708693 0.000163 2.092259 17 8 0 3.158607 -0.000312 -0.109757 18 1 0 0.089117 -2.551284 -1.547086 19 1 0 0.088810 2.551187 -1.547481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875016 2.468869 1.346697 0.000000 5 C 2.468869 2.875015 2.438238 1.458304 0.000000 6 C 1.473145 2.527164 2.833026 2.438239 1.346698 7 C 1.343777 2.486881 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441541 3.674679 4.218275 9 H 3.499570 2.187606 1.090260 2.129681 3.441876 10 H 3.962770 3.470608 2.134060 1.089235 2.184289 11 H 3.470608 3.962770 3.393837 2.184289 1.089235 12 H 2.187606 3.499569 3.923211 3.441876 2.129680 13 H 2.144472 2.776000 4.224613 4.922638 4.602997 14 H 2.776005 2.144475 3.454319 4.603000 4.922641 15 S 3.381780 3.381791 4.281703 4.955367 4.955353 16 O 4.001213 4.001156 4.490199 4.895912 4.895950 17 O 4.149601 4.149404 5.272399 6.105491 6.105617 18 H 3.487454 2.137360 2.701955 4.043954 4.877962 19 H 2.137359 3.487452 4.664332 4.877962 4.043954 6 7 8 9 10 6 C 0.000000 7 C 2.441542 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637775 0.000000 10 H 3.393837 5.305273 4.573151 2.493015 0.000000 11 H 2.134060 4.573151 5.305272 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 3.454318 1.081249 2.704078 4.929301 6.006639 14 H 4.224618 2.704082 1.081249 3.718965 5.563043 15 S 4.281674 3.329393 3.329403 4.745478 5.831759 16 O 4.490282 4.244472 4.244350 4.937258 5.603644 17 O 5.272686 3.700202 3.699752 5.651691 7.032120 18 H 4.664333 4.022338 1.080208 2.437601 4.765053 19 H 2.701956 1.080208 4.022337 5.614474 5.937021 11 12 13 14 15 11 H 0.000000 12 H 2.493014 0.000000 13 H 5.563042 3.718966 0.000000 14 H 6.006643 4.929306 2.087896 0.000000 15 S 5.831737 4.745431 3.238800 3.238784 0.000000 16 O 5.603698 4.937391 4.418321 4.418216 1.404336 17 O 7.032304 5.652163 3.209817 3.209426 1.406017 18 H 5.937021 5.614475 3.726909 1.799008 3.927425 19 H 4.765054 2.437602 1.799010 3.726912 3.927402 16 17 18 19 16 O 0.000000 17 O 2.636498 0.000000 18 H 4.730512 4.242069 0.000000 19 H 4.730692 4.242741 5.102472 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178692 0.5980816 0.5851925 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2385203569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000373 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122289851913E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.29D-08 Max=2.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193035 0.000004877 -0.000250021 2 6 -0.000192997 -0.000004912 -0.000249926 3 6 -0.000090930 0.000007452 -0.000096278 4 6 0.000021297 -0.000004665 0.000044916 5 6 0.000021308 0.000004689 0.000044921 6 6 -0.000090929 -0.000007465 -0.000096291 7 6 -0.000291770 -0.000007418 -0.000379646 8 6 -0.000291545 0.000007320 -0.000379365 9 1 -0.000008039 0.000000787 -0.000009187 10 1 0.000011878 0.000001095 0.000011428 11 1 0.000011883 -0.000001092 0.000011431 12 1 -0.000008038 -0.000000788 -0.000009188 13 1 -0.000031977 -0.000000397 -0.000038974 14 1 -0.000031951 0.000000386 -0.000038944 15 16 0.000509331 0.000001524 0.000871765 16 8 0.000705160 -0.000000821 0.000505799 17 8 -0.000000121 -0.000000564 0.000124789 18 1 -0.000024750 0.000000537 -0.000033598 19 1 -0.000024774 -0.000000546 -0.000033632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871765 RMS 0.000209237 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 = 0.005716500 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.01445 # 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 6 0 -0.852925 0.744085 -0.901727 2 6 0 -0.852836 -0.744194 -0.901614 3 6 0 -1.922383 -1.416564 -0.143874 4 6 0 -2.869957 -0.729220 0.521898 5 6 0 -2.870036 0.729086 0.521798 6 6 0 -1.922539 1.416443 -0.144073 7 6 0 0.071775 1.470974 -1.551529 8 6 0 0.071962 -1.471073 -1.551287 9 1 0 -1.909442 -2.506719 -0.151473 10 1 0 -3.660391 -1.229125 1.080226 11 1 0 -3.660522 1.228982 1.080061 12 1 0 -1.909718 2.506597 -0.151821 13 1 0 0.875851 1.043556 -2.134500 14 1 0 0.876004 -1.043653 -2.134304 15 16 0 2.032072 0.000278 0.733466 16 8 0 1.723441 0.000145 2.103507 17 8 0 3.158894 -0.000324 -0.107467 18 1 0 0.080951 -2.551197 -1.558275 19 1 0 0.080636 2.551097 -1.558682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527150 1.473153 0.000000 4 C 2.875023 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438233 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218263 3.674688 8 C 2.486819 1.343756 2.441555 3.674688 4.218262 9 H 3.499548 2.187606 1.090258 2.129676 3.441870 10 H 3.962772 3.470621 2.134064 1.089230 2.184283 11 H 3.470621 3.962772 3.393827 2.184283 1.089230 12 H 2.187606 3.499547 3.923190 3.441870 2.129676 13 H 2.144313 2.775684 4.224322 4.922424 4.602877 14 H 2.775688 2.144316 3.454250 4.602880 4.922428 15 S 3.398575 3.398591 4.291257 4.960526 4.960507 16 O 4.027722 4.027654 4.511078 4.912511 4.912554 17 O 4.156884 4.156680 5.275077 6.105279 6.105408 18 H 3.487415 2.137387 2.702086 4.044080 4.878042 19 H 2.137386 3.487414 4.664344 4.878042 4.044080 6 7 8 9 10 6 C 0.000000 7 C 2.441556 0.000000 8 C 3.781010 2.942047 0.000000 9 H 3.923190 4.659122 2.637803 0.000000 10 H 3.393827 5.305255 4.573167 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637804 4.659122 5.013316 4.305626 13 H 3.454249 1.081240 2.703652 4.928966 6.006416 14 H 4.224327 2.703657 1.081240 3.718991 5.562957 15 S 4.291218 3.350658 3.350672 4.754333 5.834022 16 O 4.511174 4.272076 4.271931 4.956525 5.616392 17 O 5.275371 3.712188 3.711721 5.654377 7.030165 18 H 4.664345 4.022187 1.080184 2.437773 4.765208 19 H 2.702086 1.080183 4.022187 5.614459 5.937103 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 5.562955 3.718991 0.000000 14 H 6.006420 4.928971 2.087209 0.000000 15 S 5.833993 4.754269 3.263511 3.263493 0.000000 16 O 5.616453 4.956678 4.446102 4.445977 1.404375 17 O 7.030352 5.654861 3.226583 3.226173 1.406021 18 H 5.937103 5.614460 3.726413 1.799057 3.945754 19 H 4.765209 2.437775 1.799059 3.726416 3.945722 16 17 18 19 16 O 0.000000 17 O 2.636083 0.000000 18 H 4.755604 4.252708 0.000000 19 H 4.755817 4.253405 5.102294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094725 0.5963252 0.5822551 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9576087229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000375 0.000000 -0.000494 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123210646099E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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=2.10D-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=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=3.23D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.50D-09 Max=6.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000186227 0.000004795 -0.000239986 2 6 -0.000186183 -0.000004821 -0.000239888 3 6 -0.000088170 0.000007262 -0.000093415 4 6 0.000019302 -0.000004524 0.000040269 5 6 0.000019313 0.000004547 0.000040273 6 6 -0.000088176 -0.000007278 -0.000093437 7 6 -0.000281138 -0.000007192 -0.000363114 8 6 -0.000280904 0.000007096 -0.000362824 9 1 -0.000007770 0.000000767 -0.000008871 10 1 0.000011322 0.000001067 0.000010580 11 1 0.000011328 -0.000001063 0.000010582 12 1 -0.000007770 -0.000000768 -0.000008873 13 1 -0.000030952 -0.000000327 -0.000037226 14 1 -0.000030923 0.000000318 -0.000037198 15 16 0.000492838 0.000001613 0.000843353 16 8 0.000688147 -0.000000871 0.000485231 17 8 -0.000006394 -0.000000609 0.000118675 18 1 -0.000023808 0.000000510 -0.000032048 19 1 -0.000023835 -0.000000520 -0.000032084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843353 RMS 0.000202142 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 = 0.005961075 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.25873 # 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 6 0 -0.858358 0.744072 -0.908674 2 6 0 -0.858268 -0.744183 -0.908559 3 6 0 -1.924863 -1.416555 -0.146657 4 6 0 -2.869593 -0.729220 0.523154 5 6 0 -2.869672 0.729088 0.523054 6 6 0 -1.925020 1.416433 -0.146856 7 6 0 0.063728 1.470912 -1.562195 8 6 0 0.063921 -1.471013 -1.561944 9 1 0 -1.912130 -2.506707 -0.154567 10 1 0 -3.657743 -1.229117 1.084699 11 1 0 -3.657873 1.228976 1.084535 12 1 0 -1.912406 2.506585 -0.154917 13 1 0 0.865938 1.043228 -2.147520 14 1 0 0.866100 -1.043328 -2.147313 15 16 0 2.037371 0.000297 0.742528 16 8 0 1.738355 0.000125 2.114742 17 8 0 3.159066 -0.000339 -0.105242 18 1 0 0.072811 -2.551113 -1.569339 19 1 0 0.072486 2.551010 -1.569758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527135 1.473161 0.000000 4 C 2.875029 2.468898 1.346696 0.000000 5 C 2.468898 2.875028 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346697 7 C 1.343736 2.486757 3.780966 4.218250 3.674697 8 C 2.486758 1.343736 2.441570 3.674697 4.218249 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089224 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923168 3.441863 2.129671 13 H 2.144162 2.775383 4.224045 4.922222 4.602764 14 H 2.775388 2.144165 3.454185 4.602767 4.922226 15 S 3.415394 3.415415 4.300862 4.965744 4.965720 16 O 4.054309 4.054231 4.532115 4.929329 4.929378 17 O 4.164054 4.163843 5.277662 6.104988 6.105121 18 H 3.487376 2.137413 2.702211 4.044200 4.878117 19 H 2.137412 3.487375 4.664353 4.878117 4.044201 6 7 8 9 10 6 C 0.000000 7 C 2.441571 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923169 4.659065 2.637830 0.000000 10 H 3.393817 5.305238 4.573184 2.493026 0.000000 11 H 2.134068 4.573185 5.305237 4.305615 2.458094 12 H 1.090255 2.637831 4.659065 5.013292 4.305615 13 H 3.454184 1.081231 2.703247 4.928647 6.006204 14 H 4.224050 2.703251 1.081232 3.719015 5.562875 15 S 4.300812 3.371903 3.371921 4.763234 5.836340 16 O 4.532225 4.299705 4.299535 4.975943 5.629378 17 O 5.277964 3.724032 3.723546 5.656973 7.028139 18 H 4.664354 4.022041 1.080161 2.437937 4.765356 19 H 2.702211 1.080160 4.022041 5.614443 5.937181 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 5.562873 3.719016 0.000000 14 H 6.006208 4.928653 2.086556 0.000000 15 S 5.836302 4.763153 3.288212 3.288192 0.000000 16 O 5.629447 4.976117 4.473931 4.473784 1.404416 17 O 7.028331 5.657469 3.243203 3.242773 1.406028 18 H 5.937181 5.614444 3.725940 1.799104 3.964078 19 H 4.765357 2.437939 1.799106 3.725944 3.964036 16 17 18 19 16 O 0.000000 17 O 2.635669 0.000000 18 H 4.780722 4.263215 0.000000 19 H 4.780971 4.263938 5.102123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012584 0.5945458 0.5793292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6789470272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000375 0.000000 -0.000493 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124098506840E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.16D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.44D-09 Max=6.67D-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 6 -0.000179451 0.000004727 -0.000230135 2 6 -0.000179410 -0.000004752 -0.000230036 3 6 -0.000085455 0.000007087 -0.000090604 4 6 0.000017443 -0.000004415 0.000035883 5 6 0.000017452 0.000004438 0.000035885 6 6 -0.000085465 -0.000007101 -0.000090632 7 6 -0.000270506 -0.000006985 -0.000346874 8 6 -0.000270256 0.000006891 -0.000346568 9 1 -0.000007512 0.000000747 -0.000008567 10 1 0.000010792 0.000001037 0.000009772 11 1 0.000010796 -0.000001034 0.000009774 12 1 -0.000007513 -0.000000749 -0.000008570 13 1 -0.000029901 -0.000000266 -0.000035503 14 1 -0.000029871 0.000000257 -0.000035472 15 16 0.000476234 0.000001699 0.000815226 16 8 0.000671050 -0.000000920 0.000464777 17 8 -0.000012658 -0.000000652 0.000112758 18 1 -0.000022867 0.000000489 -0.000030538 19 1 -0.000022897 -0.000000498 -0.000030576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815226 RMS 0.000195112 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 = 0.006241206 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.50301 # 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 6 0 -0.863792 0.744059 -0.915585 2 6 0 -0.863700 -0.744171 -0.915467 3 6 0 -1.927358 -1.416545 -0.149459 4 6 0 -2.869267 -0.729221 0.524324 5 6 0 -2.869345 0.729089 0.524224 6 6 0 -1.927515 1.416423 -0.149659 7 6 0 0.055699 1.470852 -1.572768 8 6 0 0.055899 -1.470955 -1.572507 9 1 0 -1.914829 -2.506695 -0.157671 10 1 0 -3.655149 -1.229111 1.089035 11 1 0 -3.655278 1.228971 1.088871 12 1 0 -1.915105 2.506573 -0.158021 13 1 0 0.856036 1.042915 -2.160454 14 1 0 0.856207 -1.043018 -2.160234 15 16 0 2.042674 0.000317 0.751608 16 8 0 1.753439 0.000103 2.125962 17 8 0 3.159114 -0.000354 -0.103086 18 1 0 0.064699 -2.551030 -1.580277 19 1 0 0.064363 2.550926 -1.580711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527120 1.473168 0.000000 4 C 2.875034 2.468911 1.346696 0.000000 5 C 2.468911 2.875034 2.438224 1.458309 0.000000 6 C 1.473168 2.527119 2.832969 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674707 8 C 2.486697 1.343718 2.441584 3.674706 4.218237 9 H 3.499502 2.187606 1.090253 2.129667 3.441857 10 H 3.962774 3.470646 2.134071 1.089219 2.184272 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923146 3.441857 2.129667 13 H 2.144020 2.775097 4.223781 4.922030 4.602657 14 H 2.775102 2.144023 3.454124 4.602660 4.922034 15 S 3.432234 3.432260 4.310519 4.971020 4.970990 16 O 4.080978 4.080888 4.553317 4.946369 4.946425 17 O 4.171101 4.170882 5.280147 6.104611 6.104747 18 H 3.487338 2.137437 2.702330 4.044316 4.878188 19 H 2.137436 3.487336 4.664361 4.878189 4.044316 6 7 8 9 10 6 C 0.000000 7 C 2.441585 0.000000 8 C 3.780923 2.941807 0.000000 9 H 3.923147 4.659008 2.637856 0.000000 10 H 3.393808 5.305222 4.573201 2.493033 0.000000 11 H 2.134072 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637858 4.659008 5.013268 4.305604 13 H 3.454123 1.081224 2.702859 4.928343 6.006003 14 H 4.223786 2.702863 1.081225 3.719039 5.562797 15 S 4.310457 3.393120 3.393144 4.772182 5.838710 16 O 4.553442 4.327358 4.327161 4.995518 5.642606 17 O 5.280457 3.735720 3.735212 5.659472 7.026036 18 H 4.664362 4.021899 1.080139 2.438094 4.765497 19 H 2.702330 1.080138 4.021898 5.614426 5.937255 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 5.562795 3.719040 0.000000 14 H 6.006007 4.928349 2.085933 0.000000 15 S 5.838664 4.772081 3.312888 3.312865 0.000000 16 O 5.642685 4.995717 4.501795 4.501623 1.404460 17 O 7.026233 5.659983 3.259654 3.259201 1.406037 18 H 5.937254 5.614427 3.725488 1.799149 3.982392 19 H 4.765498 2.438096 1.799151 3.725492 3.982340 16 17 18 19 16 O 0.000000 17 O 2.635257 0.000000 18 H 4.805865 4.273576 0.000000 19 H 4.806153 4.274330 5.101956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932266 0.5927442 0.5764156 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4026070704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000376 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124953675838E-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=1.31D-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=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=3.08D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.38D-09 Max=6.59D-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 6 -0.000172673 0.000004632 -0.000220375 2 6 -0.000172628 -0.000004648 -0.000220275 3 6 -0.000082752 0.000006909 -0.000087811 4 6 0.000015664 -0.000004299 0.000031709 5 6 0.000015678 0.000004320 0.000031715 6 6 -0.000082769 -0.000006923 -0.000087853 7 6 -0.000259802 -0.000006772 -0.000330825 8 6 -0.000259531 0.000006679 -0.000330493 9 1 -0.000007263 0.000000728 -0.000008280 10 1 0.000010272 0.000001011 0.000008994 11 1 0.000010277 -0.000001008 0.000008995 12 1 -0.000007263 -0.000000731 -0.000008282 13 1 -0.000028819 -0.000000215 -0.000033792 14 1 -0.000028786 0.000000206 -0.000033760 15 16 0.000459489 0.000001791 0.000787220 16 8 0.000653760 -0.000000977 0.000444338 17 8 -0.000018959 -0.000000694 0.000106956 18 1 -0.000021932 0.000000469 -0.000029068 19 1 -0.000021966 -0.000000478 -0.000029111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787220 RMS 0.000188103 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 = 0.006551493 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.74729 # 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 6 0 -0.869224 0.744046 -0.922459 2 6 0 -0.869130 -0.744159 -0.922337 3 6 0 -1.929869 -1.416536 -0.152282 4 6 0 -2.868979 -0.729221 0.525407 5 6 0 -2.869057 0.729089 0.525308 6 6 0 -1.930027 1.416413 -0.152483 7 6 0 0.047693 1.470792 -1.583243 8 6 0 0.047902 -1.470898 -1.582970 9 1 0 -1.917542 -2.506683 -0.160787 10 1 0 -3.652612 -1.229104 1.093232 11 1 0 -3.652740 1.228965 1.093070 12 1 0 -1.917819 2.506560 -0.161139 13 1 0 0.846153 1.042614 -2.173290 14 1 0 0.846335 -1.042720 -2.173056 15 16 0 2.047978 0.000339 0.760707 16 8 0 1.768700 0.000079 2.137166 17 8 0 3.159029 -0.000372 -0.101002 18 1 0 0.056619 -2.550950 -1.591091 19 1 0 0.056272 2.550843 -1.591542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527104 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875038 2.438218 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218227 3.674716 8 C 2.486638 1.343701 2.441598 3.674716 4.218226 9 H 3.499479 2.187605 1.090250 2.129664 3.441850 10 H 3.962773 3.470657 2.134075 1.089214 2.184265 11 H 3.470657 3.962773 3.393797 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.143885 2.774822 4.223529 4.921847 4.602556 14 H 2.774828 2.143888 3.454067 4.602559 4.921851 15 S 3.449089 3.449120 4.320226 4.976353 4.976317 16 O 4.107729 4.107627 4.574690 4.963639 4.963702 17 O 4.178011 4.177783 5.282522 6.104137 6.104277 18 H 3.487299 2.137461 2.702444 4.044427 4.878256 19 H 2.137460 3.487297 4.664367 4.878257 4.044427 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941689 0.000000 9 H 3.923125 4.658952 2.637882 0.000000 10 H 3.393798 5.305206 4.573218 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637884 4.658952 5.013243 4.305594 13 H 3.454065 1.081217 2.702485 4.928051 6.005810 14 H 4.223534 2.702490 1.081218 3.719063 5.562724 15 S 4.320151 3.414304 3.414332 4.781177 5.841132 16 O 4.574831 4.355033 4.354806 5.015259 5.656086 17 O 5.282842 3.747236 3.746704 5.661867 7.023847 18 H 4.664368 4.021760 1.080119 2.438245 4.765633 19 H 2.702444 1.080118 4.021759 5.614408 5.937325 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562722 3.719063 0.000000 14 H 6.005815 4.928057 2.085335 0.000000 15 S 5.841076 4.781055 3.337523 3.337497 0.000000 16 O 5.656175 5.015484 4.529681 4.529482 1.404506 17 O 7.024050 5.662394 3.275911 3.275432 1.406050 18 H 5.937325 5.614408 3.725054 1.799192 4.000692 19 H 4.765634 2.438247 1.799194 3.725058 4.000629 16 17 18 19 16 O 0.000000 17 O 2.634845 0.000000 18 H 4.831032 4.283779 0.000000 19 H 4.831363 4.284566 5.101794 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853776 0.5909210 0.5735151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1286620910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125776228077E-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=6.47D-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=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.30D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165835 0.000004541 -0.000210661 2 6 -0.000165782 -0.000004556 -0.000210542 3 6 -0.000080066 0.000006730 -0.000085043 4 6 0.000013943 -0.000004190 0.000027718 5 6 0.000013951 0.000004212 0.000027716 6 6 -0.000080086 -0.000006744 -0.000085084 7 6 -0.000249005 -0.000006561 -0.000314901 8 6 -0.000248714 0.000006469 -0.000314557 9 1 -0.000007011 0.000000710 -0.000007989 10 1 0.000009759 0.000000983 0.000008241 11 1 0.000009764 -0.000000980 0.000008242 12 1 -0.000007012 -0.000000712 -0.000007993 13 1 -0.000027706 -0.000000167 -0.000032093 14 1 -0.000027671 0.000000159 -0.000032060 15 16 0.000442580 0.000001888 0.000759201 16 8 0.000636219 -0.000001035 0.000423834 17 8 -0.000025319 -0.000000740 0.000101239 18 1 -0.000020987 0.000000451 -0.000027612 19 1 -0.000021022 -0.000000460 -0.000027655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759201 RMS 0.000181091 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 = 0.006902538 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 10.99157 # 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 6 0 -0.874653 0.744032 -0.929293 2 6 0 -0.874556 -0.744147 -0.929168 3 6 0 -1.932398 -1.416526 -0.155127 4 6 0 -2.868732 -0.729221 0.526403 5 6 0 -2.868810 0.729090 0.526303 6 6 0 -1.932557 1.416403 -0.155330 7 6 0 0.039716 1.470733 -1.593617 8 6 0 0.039933 -1.470841 -1.593332 9 1 0 -1.920269 -2.506671 -0.163919 10 1 0 -3.650135 -1.229097 1.097288 11 1 0 -3.650262 1.228959 1.097127 12 1 0 -1.920548 2.506548 -0.164273 13 1 0 0.836300 1.042325 -2.186016 14 1 0 0.836494 -1.042434 -2.185767 15 16 0 2.053281 0.000364 0.769825 16 8 0 1.784147 0.000052 2.148353 17 8 0 3.158798 -0.000391 -0.098996 18 1 0 0.048577 -2.550872 -1.601778 19 1 0 0.048216 2.550763 -1.602246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527087 1.473181 0.000000 4 C 2.875043 2.468936 1.346697 0.000000 5 C 2.468936 2.875043 2.438213 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218216 3.674726 8 C 2.486579 1.343685 2.441613 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129661 3.441844 10 H 3.962773 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393787 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129660 13 H 2.143757 2.774559 4.223287 4.921672 4.602460 14 H 2.774565 2.143761 3.454013 4.602463 4.921676 15 S 3.465955 3.465992 4.329983 4.981743 4.981700 16 O 4.134566 4.134449 4.596241 4.981149 4.981221 17 O 4.184768 4.184531 5.284777 6.103559 6.103704 18 H 3.487260 2.137483 2.702554 4.044534 4.878322 19 H 2.137482 3.487258 4.664372 4.878322 4.044534 6 7 8 9 10 6 C 0.000000 7 C 2.441614 0.000000 8 C 3.780839 2.941574 0.000000 9 H 3.923103 4.658897 2.637908 0.000000 10 H 3.393788 5.305190 4.573235 2.493045 0.000000 11 H 2.134079 4.573236 5.305189 4.305583 2.458056 12 H 1.090247 2.637910 4.658897 5.013219 4.305583 13 H 3.454011 1.081211 2.702125 4.927771 6.005626 14 H 4.223293 2.702130 1.081212 3.719086 5.562655 15 S 4.329895 3.435446 3.435480 4.790220 5.843609 16 O 4.596401 4.382726 4.382467 5.035173 5.669830 17 O 5.285109 3.758560 3.758001 5.664148 7.021565 18 H 4.664373 4.021623 1.080099 2.438390 4.765765 19 H 2.702555 1.080098 4.021622 5.614389 5.937392 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 5.562653 3.719087 0.000000 14 H 6.005631 4.927778 2.084760 0.000000 15 S 5.843542 4.790075 3.362101 3.362072 0.000000 16 O 5.669929 5.035427 4.557577 4.557349 1.404555 17 O 7.021774 5.664694 3.291945 3.291438 1.406064 18 H 5.937392 5.614389 3.724636 1.799233 4.018973 19 H 4.765766 2.438392 1.799235 3.724640 4.018898 16 17 18 19 16 O 0.000000 17 O 2.634434 0.000000 18 H 4.856223 4.293807 0.000000 19 H 4.856602 4.294632 5.101635 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777123 0.5890765 0.5706285 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8571871372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000377 0.000000 -0.000488 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126566132740E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.82D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.21D-09 Max=6.37D-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 6 -0.000158933 0.000004437 -0.000200954 2 6 -0.000158876 -0.000004448 -0.000200828 3 6 -0.000077358 0.000006547 -0.000082243 4 6 0.000012233 -0.000004078 0.000023867 5 6 0.000012240 0.000004099 0.000023860 6 6 -0.000077384 -0.000006560 -0.000082290 7 6 -0.000238076 -0.000006340 -0.000299048 8 6 -0.000237768 0.000006252 -0.000298688 9 1 -0.000006763 0.000000691 -0.000007705 10 1 0.000009247 0.000000955 0.000007508 11 1 0.000009251 -0.000000952 0.000007509 12 1 -0.000006766 -0.000000693 -0.000007710 13 1 -0.000026563 -0.000000125 -0.000030403 14 1 -0.000026526 0.000000117 -0.000030369 15 16 0.000425541 0.000001993 0.000731121 16 8 0.000618371 -0.000001097 0.000403208 17 8 -0.000031757 -0.000000789 0.000095566 18 1 -0.000020039 0.000000434 -0.000026178 19 1 -0.000020075 -0.000000443 -0.000026222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731121 RMS 0.000174060 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 = 0.007299565 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.23585 # 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 6 0 -0.880076 0.744018 -0.936086 2 6 0 -0.879976 -0.744134 -0.935956 3 6 0 -1.934945 -1.416517 -0.157997 4 6 0 -2.868528 -0.729221 0.527307 5 6 0 -2.868607 0.729091 0.527207 6 6 0 -1.935105 1.416394 -0.158201 7 6 0 0.031772 1.470675 -1.603883 8 6 0 0.032000 -1.470785 -1.603585 9 1 0 -1.923014 -2.506659 -0.167069 10 1 0 -3.647723 -1.229090 1.101199 11 1 0 -3.647849 1.228954 1.101039 12 1 0 -1.923294 2.506536 -0.167424 13 1 0 0.826488 1.042046 -2.198620 14 1 0 0.826694 -1.042159 -2.198355 15 16 0 2.058583 0.000391 0.778964 16 8 0 1.799790 0.000022 2.159523 17 8 0 3.158408 -0.000413 -0.097077 18 1 0 0.040576 -2.550795 -1.612335 19 1 0 0.040201 2.550684 -1.612824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527070 1.473187 0.000000 4 C 2.875047 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438208 1.458311 0.000000 6 C 1.473187 2.527069 2.832910 2.438209 1.346698 7 C 1.343671 2.486521 3.780799 4.218205 3.674737 8 C 2.486521 1.343670 2.441627 3.674736 4.218204 9 H 3.499430 2.187604 1.090246 2.129658 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184253 11 H 3.470678 3.962770 3.393778 2.184252 1.089204 12 H 2.187604 3.499429 3.923081 3.441837 2.129657 13 H 2.143636 2.774307 4.223054 4.921505 4.602369 14 H 2.774313 2.143639 3.453962 4.602372 4.921509 15 S 3.482828 3.482871 4.339791 4.987192 4.987141 16 O 4.161490 4.161358 4.617978 4.998912 4.998992 17 O 4.191356 4.191108 5.286900 6.102867 6.103017 18 H 3.487221 2.137505 2.702660 4.044637 4.878384 19 H 2.137504 3.487219 4.664376 4.878385 4.044638 6 7 8 9 10 6 C 0.000000 7 C 2.441629 0.000000 8 C 3.780798 2.941459 0.000000 9 H 3.923082 4.658842 2.637934 0.000000 10 H 3.393778 5.305175 4.573252 2.493052 0.000000 11 H 2.134083 4.573253 5.305174 4.305573 2.458044 12 H 1.090245 2.637936 4.658842 5.013195 4.305573 13 H 3.453960 1.081206 2.701777 4.927502 6.005450 14 H 4.223060 2.701782 1.081207 3.719110 5.562589 15 S 4.339687 3.456538 3.456578 4.799311 5.846142 16 O 4.618159 4.410434 4.410140 5.055270 5.683851 17 O 5.287244 3.769670 3.769083 5.666306 7.019183 18 H 4.664377 4.021488 1.080080 2.438530 4.765891 19 H 2.702661 1.080079 4.021487 5.614369 5.937457 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562587 3.719110 0.000000 14 H 6.005454 4.927508 2.084205 0.000000 15 S 5.846064 4.799141 3.386608 3.386574 0.000000 16 O 5.683963 5.055556 4.585471 4.585211 1.404606 17 O 7.019399 5.666872 3.307727 3.307188 1.406081 18 H 5.937456 5.614370 3.724231 1.799273 4.037229 19 H 4.765893 2.438532 1.799275 3.724236 4.037141 16 17 18 19 16 O 0.000000 17 O 2.634025 0.000000 18 H 4.881436 4.303642 0.000000 19 H 4.881867 4.304509 5.101479 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702320 0.5872111 0.5677567 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5882620293 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000377 0.000000 -0.000486 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127323305678E-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=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.63D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.08D-09 Max=6.20D-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 6 -0.000151949 0.000004328 -0.000191237 2 6 -0.000151889 -0.000004335 -0.000191104 3 6 -0.000074636 0.000006357 -0.000079414 4 6 0.000010518 -0.000003963 0.000020137 5 6 0.000010523 0.000003985 0.000020129 6 6 -0.000074669 -0.000006369 -0.000079469 7 6 -0.000227021 -0.000006112 -0.000283250 8 6 -0.000226694 0.000006026 -0.000282874 9 1 -0.000006515 0.000000672 -0.000007421 10 1 0.000008729 0.000000926 0.000006794 11 1 0.000008733 -0.000000924 0.000006794 12 1 -0.000006519 -0.000000673 -0.000007427 13 1 -0.000025389 -0.000000086 -0.000028721 14 1 -0.000025350 0.000000078 -0.000028685 15 16 0.000408405 0.000002097 0.000702933 16 8 0.000600201 -0.000001161 0.000382435 17 8 -0.000038274 -0.000000837 0.000089940 18 1 -0.000019083 0.000000417 -0.000024758 19 1 -0.000019121 -0.000000426 -0.000024804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702933 RMS 0.000167004 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 = 0.007751510 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.48013 # 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 6 0 -0.885489 0.744004 -0.942833 2 6 0 -0.885386 -0.744121 -0.942699 3 6 0 -1.937512 -1.416507 -0.160891 4 6 0 -2.868373 -0.729221 0.528116 5 6 0 -2.868451 0.729091 0.528016 6 6 0 -1.937673 1.416384 -0.161098 7 6 0 0.023870 1.470617 -1.614036 8 6 0 0.024109 -1.470729 -1.613723 9 1 0 -1.925777 -2.506647 -0.170238 10 1 0 -3.645384 -1.229083 1.104957 11 1 0 -3.645509 1.228948 1.104798 12 1 0 -1.926058 2.506523 -0.170597 13 1 0 0.816726 1.041777 -2.211089 14 1 0 0.816946 -1.041893 -2.210805 15 16 0 2.063880 0.000420 0.788125 16 8 0 1.815638 -0.000011 2.170674 17 8 0 3.157846 -0.000437 -0.095253 18 1 0 0.032623 -2.550720 -1.622759 19 1 0 0.032232 2.550606 -1.623269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473193 0.000000 4 C 2.875050 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473192 2.527052 2.832891 2.438204 1.346698 7 C 1.343657 2.486464 3.780758 4.218195 3.674747 8 C 2.486464 1.343656 2.441642 3.674746 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962769 3.470688 2.134087 1.089199 2.184246 11 H 3.470688 3.962768 3.393768 2.184246 1.089199 12 H 2.187603 3.499405 3.923059 3.441830 2.129655 13 H 2.143520 2.774064 4.222831 4.921345 4.602282 14 H 2.774070 2.143524 3.453914 4.602285 4.921349 15 S 3.499701 3.499752 4.349649 4.992705 4.992645 16 O 4.188505 4.188356 4.639913 5.016942 5.017032 17 O 4.197755 4.197494 5.288878 6.102051 6.102207 18 H 3.487182 2.137527 2.702763 4.044737 4.878445 19 H 2.137526 3.487180 4.664379 4.878445 4.044738 6 7 8 9 10 6 C 0.000000 7 C 2.441643 0.000000 8 C 3.780758 2.941346 0.000000 9 H 3.923060 4.658788 2.637959 0.000000 10 H 3.393769 5.305160 4.573269 2.493059 0.000000 11 H 2.134087 4.573270 5.305159 4.305563 2.458032 12 H 1.090243 2.637961 4.658788 5.013171 4.305563 13 H 3.453912 1.081202 2.701440 4.927242 6.005280 14 H 4.222837 2.701446 1.081203 3.719133 5.562527 15 S 4.349529 3.477571 3.477617 4.808452 5.848739 16 O 4.640116 4.438154 4.437821 5.075557 5.698169 17 O 5.289237 3.780544 3.779924 5.668327 7.016695 18 H 4.664379 4.021356 1.080062 2.438665 4.766014 19 H 2.702763 1.080061 4.021355 5.614349 5.937518 11 12 13 14 15 11 H 0.000000 12 H 2.493058 0.000000 13 H 5.562525 3.719134 0.000000 14 H 6.005285 4.927249 2.083670 0.000000 15 S 5.848648 4.808254 3.411026 3.410988 0.000000 16 O 5.698295 5.075879 4.613349 4.613053 1.404658 17 O 7.016919 5.668916 3.323223 3.322650 1.406101 18 H 5.937518 5.614349 3.723841 1.799312 4.055452 19 H 4.766015 2.438667 1.799314 3.723845 4.055350 16 17 18 19 16 O 0.000000 17 O 2.633618 0.000000 18 H 4.906669 4.313264 0.000000 19 H 4.907156 4.314177 5.101327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629385 0.5853252 0.5649002 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3219732195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000377 0.000000 -0.000483 Rot= 1.000000 0.000000 -0.000059 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128047651420E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.48D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.88D-09 Max=6.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144891 0.000004210 -0.000181509 2 6 -0.000144825 -0.000004213 -0.000181366 3 6 -0.000071897 0.000006158 -0.000076551 4 6 0.000008778 -0.000003844 0.000016525 5 6 0.000008781 0.000003865 0.000016512 6 6 -0.000071935 -0.000006169 -0.000076613 7 6 -0.000215842 -0.000005871 -0.000267504 8 6 -0.000215497 0.000005787 -0.000267112 9 1 -0.000006267 0.000000651 -0.000007137 10 1 0.000008203 0.000000896 0.000006097 11 1 0.000008208 -0.000000893 0.000006097 12 1 -0.000006272 -0.000000653 -0.000007143 13 1 -0.000024188 -0.000000051 -0.000027049 14 1 -0.000024147 0.000000044 -0.000027012 15 16 0.000391226 0.000002209 0.000674633 16 8 0.000581709 -0.000001230 0.000361502 17 8 -0.000044860 -0.000000889 0.000084378 18 1 -0.000018121 0.000000400 -0.000023350 19 1 -0.000018162 -0.000000409 -0.000023399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674633 RMS 0.000159928 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 = 0.008268389 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.72441 # 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 6 0 -0.890889 0.743990 -0.949532 2 6 0 -0.890783 -0.744108 -0.949394 3 6 0 -1.940099 -1.416498 -0.163812 4 6 0 -2.868271 -0.729220 0.528824 5 6 0 -2.868349 0.729091 0.528724 6 6 0 -1.940262 1.416374 -0.164021 7 6 0 0.016014 1.470561 -1.624069 8 6 0 0.016266 -1.470675 -1.623739 9 1 0 -1.928560 -2.506636 -0.173429 10 1 0 -3.643125 -1.229076 1.108555 11 1 0 -3.643250 1.228943 1.108396 12 1 0 -1.928843 2.506511 -0.173791 13 1 0 0.807028 1.041517 -2.223407 14 1 0 0.807264 -1.041636 -2.223104 15 16 0 2.069172 0.000453 0.797309 16 8 0 1.831704 -0.000047 2.181804 17 8 0 3.157095 -0.000463 -0.093533 18 1 0 0.024723 -2.550647 -1.633043 19 1 0 0.024315 2.550531 -1.633576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527035 1.473198 0.000000 4 C 2.875052 2.468970 1.346699 0.000000 5 C 2.468969 2.875051 2.438197 1.458311 0.000000 6 C 1.473198 2.527034 2.832872 2.438198 1.346699 7 C 1.343644 2.486408 3.780719 4.218185 3.674758 8 C 2.486408 1.343643 2.441656 3.674757 4.218183 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962766 3.470697 2.134090 1.089193 2.184239 11 H 3.470697 3.962765 3.393758 2.184239 1.089194 12 H 2.187602 3.499379 3.923038 3.441824 2.129653 13 H 2.143410 2.773830 4.222615 4.921191 4.602199 14 H 2.773836 2.143414 3.453869 4.602203 4.921195 15 S 3.516570 3.516628 4.359560 4.998285 4.998216 16 O 4.215611 4.215443 4.662055 5.035256 5.035357 17 O 4.203942 4.203667 5.290698 6.101103 6.101265 18 H 3.487143 2.137548 2.702862 4.044834 4.878503 19 H 2.137546 3.487141 4.664380 4.878503 4.044835 6 7 8 9 10 6 C 0.000000 7 C 2.441658 0.000000 8 C 3.780718 2.941236 0.000000 9 H 3.923038 4.658735 2.637984 0.000000 10 H 3.393759 5.305146 4.573286 2.493066 0.000000 11 H 2.134091 4.573287 5.305144 4.305553 2.458019 12 H 1.090241 2.637986 4.658735 5.013147 4.305553 13 H 3.453867 1.081198 2.701114 4.926991 6.005117 14 H 4.222622 2.701120 1.081199 3.719156 5.562468 15 S 4.359421 3.498534 3.498588 4.817643 5.851406 16 O 4.662282 4.465880 4.465504 5.096047 5.712805 17 O 5.291073 3.791153 3.790497 5.670200 7.014093 18 H 4.664381 4.021227 1.080045 2.438796 4.766133 19 H 2.702862 1.080044 4.021226 5.614328 5.937577 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 5.562465 3.719157 0.000000 14 H 6.005122 4.926998 2.083153 0.000000 15 S 5.851301 4.817415 3.435338 3.435296 0.000000 16 O 5.712946 5.096408 4.641197 4.640862 1.404713 17 O 7.014326 5.670814 3.338398 3.337787 1.406121 18 H 5.937577 5.614329 3.723463 1.799349 4.073634 19 H 4.766134 2.438798 1.799351 3.723468 4.073517 16 17 18 19 16 O 0.000000 17 O 2.633215 0.000000 18 H 4.931916 4.322648 0.000000 19 H 4.932467 4.323612 5.101178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558345 0.5834190 0.5620599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0584119953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000057 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128739108650E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-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=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=2.47D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137762 0.000004083 -0.000171769 2 6 -0.000137689 -0.000004082 -0.000171614 3 6 -0.000069148 0.000005948 -0.000073664 4 6 0.000007005 -0.000003717 0.000013027 5 6 0.000007005 0.000003739 0.000013010 6 6 -0.000069196 -0.000005956 -0.000073735 7 6 -0.000204566 -0.000005617 -0.000251830 8 6 -0.000204204 0.000005536 -0.000251431 9 1 -0.000006018 0.000000630 -0.000006849 10 1 0.000007666 0.000000865 0.000005417 11 1 0.000007671 -0.000000862 0.000005418 12 1 -0.000006024 -0.000000631 -0.000006855 13 1 -0.000022962 -0.000000018 -0.000025389 14 1 -0.000022918 0.000000010 -0.000025348 15 16 0.000374060 0.000002318 0.000646240 16 8 0.000562918 -0.000001297 0.000340411 17 8 -0.000051492 -0.000000939 0.000078911 18 1 -0.000017154 0.000000383 -0.000021953 19 1 -0.000017192 -0.000000391 -0.000022000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646240 RMS 0.000152843 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 = 0.008862151 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 11.96869 # 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 6 0 -0.896273 0.743976 -0.956178 2 6 0 -0.896162 -0.744095 -0.956034 3 6 0 -1.942710 -1.416488 -0.166761 4 6 0 -2.868229 -0.729220 0.529427 5 6 0 -2.868308 0.729091 0.529326 6 6 0 -1.942875 1.416365 -0.166973 7 6 0 0.008213 1.470505 -1.633971 8 6 0 0.008478 -1.470622 -1.633624 9 1 0 -1.931364 -2.506624 -0.176642 10 1 0 -3.640959 -1.229069 1.111982 11 1 0 -3.641083 1.228937 1.111823 12 1 0 -1.931650 2.506499 -0.177008 13 1 0 0.797407 1.041266 -2.235561 14 1 0 0.797659 -1.041387 -2.235237 15 16 0 2.074457 0.000489 0.806517 16 8 0 1.848002 -0.000087 2.192912 17 8 0 3.156139 -0.000493 -0.091928 18 1 0 0.016885 -2.550576 -1.643180 19 1 0 0.016457 2.550457 -1.643738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527017 1.473203 0.000000 4 C 2.875054 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438192 1.458311 0.000000 6 C 1.473203 2.527016 2.832853 2.438193 1.346700 7 C 1.343631 2.486353 3.780680 4.218175 3.674768 8 C 2.486353 1.343631 2.441670 3.674767 4.218173 9 H 3.499355 2.187601 1.090239 2.129651 3.441817 10 H 3.962763 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393748 2.184232 1.089188 12 H 2.187601 3.499354 3.923016 3.441817 2.129651 13 H 2.143305 2.773604 4.222408 4.921043 4.602120 14 H 2.773611 2.143309 3.453826 4.602124 4.921047 15 S 3.533427 3.533493 4.369523 5.003939 5.003861 16 O 4.242811 4.242623 4.684415 5.053875 5.053988 17 O 4.209894 4.209604 5.292344 6.100011 6.100181 18 H 3.487105 2.137568 2.702957 4.044928 4.878558 19 H 2.137567 3.487103 4.664381 4.878559 4.044929 6 7 8 9 10 6 C 0.000000 7 C 2.441672 0.000000 8 C 3.780679 2.941127 0.000000 9 H 3.923017 4.658682 2.638008 0.000000 10 H 3.393749 5.305131 4.573302 2.493073 0.000000 11 H 2.134094 4.573303 5.305129 4.305543 2.458007 12 H 1.090238 2.638010 4.658682 5.013123 4.305543 13 H 3.453824 1.081195 2.700799 4.926749 6.004960 14 H 4.222414 2.700805 1.081196 3.719179 5.562411 15 S 4.369364 3.519417 3.519478 4.826885 5.854152 16 O 4.684671 4.493607 4.493184 5.116749 5.727783 17 O 5.292736 3.801469 3.800773 5.671909 7.011372 18 H 4.664382 4.021101 1.080029 2.438922 4.766247 19 H 2.702958 1.080027 4.021099 5.614307 5.937634 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 5.562408 3.719180 0.000000 14 H 6.004965 4.926756 2.082653 0.000000 15 S 5.854032 4.826625 3.459525 3.459478 0.000000 16 O 5.727941 5.117154 4.668998 4.668622 1.404768 17 O 7.011614 5.672552 3.353213 3.352560 1.406143 18 H 5.937633 5.614308 3.723097 1.799385 4.091766 19 H 4.766249 2.438924 1.799387 3.723102 4.091632 16 17 18 19 16 O 0.000000 17 O 2.632815 0.000000 18 H 4.957175 4.331768 0.000000 19 H 4.957794 4.332789 5.101033 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489232 0.5814925 0.5592366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7976795904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000376 0.000000 -0.000478 Rot= 1.000000 0.000000 -0.000056 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129397671255E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.15D-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 6 -0.000130589 0.000003942 -0.000162041 2 6 -0.000130515 -0.000003935 -0.000161883 3 6 -0.000066383 0.000005721 -0.000070725 4 6 0.000005179 -0.000003586 0.000009628 5 6 0.000005178 0.000003608 0.000009607 6 6 -0.000066432 -0.000005730 -0.000070800 7 6 -0.000193205 -0.000005351 -0.000236247 8 6 -0.000192823 0.000005272 -0.000235823 9 1 -0.000005770 0.000000607 -0.000006562 10 1 0.000007118 0.000000830 0.000004757 11 1 0.000007122 -0.000000828 0.000004756 12 1 -0.000005777 -0.000000608 -0.000006569 13 1 -0.000021717 0.000000011 -0.000023745 14 1 -0.000021672 -0.000000017 -0.000023705 15 16 0.000356980 0.000002440 0.000617793 16 8 0.000543863 -0.000001368 0.000319181 17 8 -0.000058146 -0.000000999 0.000073581 18 1 -0.000016183 0.000000365 -0.000020575 19 1 -0.000016229 -0.000000374 -0.000020627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617793 RMS 0.000145762 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 = 0.009547710 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.21296 # 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 6 0 -0.901637 0.743962 -0.962764 2 6 0 -0.901521 -0.744082 -0.962615 3 6 0 -1.945346 -1.416479 -0.169739 4 6 0 -2.868255 -0.729219 0.529916 5 6 0 -2.868334 0.729091 0.529814 6 6 0 -1.945513 1.416355 -0.169954 7 6 0 0.000476 1.470451 -1.643734 8 6 0 0.000757 -1.470570 -1.643368 9 1 0 -1.934192 -2.506612 -0.179879 10 1 0 -3.638896 -1.229062 1.115226 11 1 0 -3.639020 1.228932 1.115068 12 1 0 -1.934481 2.506487 -0.180249 13 1 0 0.787875 1.041023 -2.247532 14 1 0 0.788146 -1.041148 -2.247184 15 16 0 2.079735 0.000529 0.815750 16 8 0 1.864546 -0.000132 2.203995 17 8 0 3.154959 -0.000526 -0.090450 18 1 0 0.009117 -2.550506 -1.653160 19 1 0 0.008667 2.550385 -1.653747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526999 1.473207 0.000000 4 C 2.875055 2.468990 1.346701 0.000000 5 C 2.468990 2.875054 2.438186 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346702 7 C 1.343620 2.486299 3.780642 4.218166 3.674779 8 C 2.486299 1.343619 2.441684 3.674777 4.218164 9 H 3.499330 2.187600 1.090237 2.129650 3.441811 10 H 3.962759 3.470713 2.134097 1.089183 2.184225 11 H 3.470713 3.962758 3.393738 2.184224 1.089183 12 H 2.187600 3.499329 3.922995 3.441810 2.129649 13 H 2.143204 2.773387 4.222208 4.920900 4.602045 14 H 2.773394 2.143208 3.453785 4.602049 4.920906 15 S 3.550265 3.550341 4.379541 5.009675 5.009586 16 O 4.270106 4.269895 4.707008 5.072821 5.072947 17 O 4.215585 4.215279 5.293800 6.098766 6.098944 18 H 3.487067 2.137588 2.703050 4.045019 4.878612 19 H 2.137586 3.487065 4.664382 4.878613 4.045020 6 7 8 9 10 6 C 0.000000 7 C 2.441686 0.000000 8 C 3.780641 2.941021 0.000000 9 H 3.922996 4.658631 2.638031 0.000000 10 H 3.393739 5.305117 4.573318 2.493080 0.000000 11 H 2.134098 4.573319 5.305115 4.305533 2.457994 12 H 1.090236 2.638033 4.658630 5.013099 4.305533 13 H 3.453783 1.081193 2.700494 4.926515 6.004809 14 H 4.222215 2.700501 1.081194 3.719201 5.562357 15 S 4.379360 3.540205 3.540275 4.836181 5.856990 16 O 4.707294 4.521326 4.520851 5.137675 5.743132 17 O 5.294212 3.811459 3.810718 5.673439 7.008525 18 H 4.664383 4.020977 1.080013 2.439043 4.766358 19 H 2.703051 1.080012 4.020976 5.614286 5.937689 11 12 13 14 15 11 H 0.000000 12 H 2.493079 0.000000 13 H 5.562354 3.719202 0.000000 14 H 6.004814 4.926523 2.082170 0.000000 15 S 5.856853 4.835884 3.483565 3.483513 0.000000 16 O 5.743308 5.138129 4.696735 4.696312 1.404824 17 O 7.008779 5.674115 3.367627 3.366927 1.406167 18 H 5.937688 5.614287 3.722744 1.799421 4.109837 19 H 4.766360 2.439046 1.799423 3.722750 4.109684 16 17 18 19 16 O 0.000000 17 O 2.632422 0.000000 18 H 4.982436 4.340597 0.000000 19 H 4.983131 4.341681 5.100891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422085 0.5795459 0.5564308 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5398880368 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000376 0.000000 -0.000475 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130023415008E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.45D-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 6 -0.000123390 0.000003798 -0.000152353 2 6 -0.000123310 -0.000003784 -0.000152182 3 6 -0.000063619 0.000005480 -0.000067773 4 6 0.000003304 -0.000003431 0.000006352 5 6 0.000003302 0.000003453 0.000006329 6 6 -0.000063678 -0.000005487 -0.000067856 7 6 -0.000181810 -0.000005076 -0.000220799 8 6 -0.000181402 0.000004998 -0.000220353 9 1 -0.000005523 0.000000582 -0.000006272 10 1 0.000006558 0.000000794 0.000004118 11 1 0.000006562 -0.000000791 0.000004116 12 1 -0.000005530 -0.000000583 -0.000006281 13 1 -0.000020452 0.000000038 -0.000022116 14 1 -0.000020406 -0.000000045 -0.000022076 15 16 0.000340063 0.000002568 0.000589346 16 8 0.000524594 -0.000001449 0.000297830 17 8 -0.000064792 -0.000001057 0.000068446 18 1 -0.000015212 0.000000347 -0.000019209 19 1 -0.000015261 -0.000000354 -0.000019266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589346 RMS 0.000138708 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 = 0.010343656 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.45724 # 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 6 0 -0.906974 0.743948 -0.969286 2 6 0 -0.906854 -0.744069 -0.969130 3 6 0 -1.948009 -1.416470 -0.172746 4 6 0 -2.868358 -0.729218 0.530284 5 6 0 -2.868437 0.729091 0.530181 6 6 0 -1.948179 1.416346 -0.172965 7 6 0 -0.007187 1.470399 -1.653345 8 6 0 -0.006890 -1.470519 -1.652957 9 1 0 -1.937045 -2.506600 -0.183140 10 1 0 -3.636952 -1.229055 1.118273 11 1 0 -3.637075 1.228926 1.118115 12 1 0 -1.937339 2.506475 -0.183516 13 1 0 0.778450 1.040789 -2.259302 14 1 0 0.778742 -1.040916 -2.258928 15 16 0 2.085005 0.000574 0.825008 16 8 0 1.881351 -0.000182 2.215049 17 8 0 3.153535 -0.000563 -0.089112 18 1 0 0.001428 -2.550439 -1.662972 19 1 0 0.000953 2.550316 -1.663591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526980 1.473211 0.000000 4 C 2.875056 2.468999 1.346703 0.000000 5 C 2.468999 2.875055 2.438181 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438182 1.346703 7 C 1.343609 2.486246 3.780604 4.218156 3.674789 8 C 2.486246 1.343608 2.441697 3.674787 4.218154 9 H 3.499304 2.187598 1.090235 2.129649 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962753 3.393728 2.184217 1.089177 12 H 2.187598 3.499303 3.922974 3.441804 2.129648 13 H 2.143108 2.773177 4.222015 4.920764 4.601973 14 H 2.773185 2.143113 3.453746 4.601977 4.920769 15 S 3.567077 3.567162 4.389616 5.015502 5.015401 16 O 4.297497 4.297261 4.729845 5.092118 5.092260 17 O 4.220988 4.220663 5.295048 6.097359 6.097546 18 H 3.487030 2.137607 2.703139 4.045106 4.878664 19 H 2.137606 3.487028 4.664382 4.878665 4.045107 6 7 8 9 10 6 C 0.000000 7 C 2.441699 0.000000 8 C 3.780604 2.940918 0.000000 9 H 3.922974 4.658580 2.638053 0.000000 10 H 3.393729 5.305102 4.573333 2.493087 0.000000 11 H 2.134101 4.573334 5.305100 4.305523 2.457982 12 H 1.090234 2.638055 4.658580 5.013074 4.305523 13 H 3.453744 1.081191 2.700200 4.926289 6.004663 14 H 4.222022 2.700207 1.081192 3.719223 5.562305 15 S 4.389411 3.560883 3.560962 4.845531 5.859931 16 O 4.730165 4.549029 4.548496 5.158836 5.758882 17 O 5.295483 3.821089 3.820297 5.674775 7.005547 18 H 4.664382 4.020858 1.079998 2.439160 4.766465 19 H 2.703140 1.079996 4.020856 5.614264 5.937741 11 12 13 14 15 11 H 0.000000 12 H 2.493086 0.000000 13 H 5.562302 3.719224 0.000000 14 H 6.004669 4.926298 2.081705 0.000000 15 S 5.859775 4.845195 3.507435 3.507376 0.000000 16 O 5.759080 5.159345 4.724387 4.723913 1.404881 17 O 7.005814 5.675487 3.381593 3.380841 1.406191 18 H 5.937740 5.614266 3.722403 1.799455 4.127833 19 H 4.766467 2.439163 1.799457 3.722409 4.127660 16 17 18 19 16 O 0.000000 17 O 2.632036 0.000000 18 H 5.007691 4.349101 0.000000 19 H 5.008471 4.350257 5.100754 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4356954 0.5775790 0.5536436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2851627364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000375 0.000000 -0.000472 Rot= 1.000000 0.000000 -0.000053 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130616514049E-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=6.54D-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=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116197 0.000003637 -0.000142716 2 6 -0.000116111 -0.000003617 -0.000142532 3 6 -0.000060864 0.000005223 -0.000064811 4 6 0.000001378 -0.000003276 0.000003199 5 6 0.000001373 0.000003301 0.000003169 6 6 -0.000060931 -0.000005230 -0.000064905 7 6 -0.000170409 -0.000004782 -0.000205523 8 6 -0.000169975 0.000004705 -0.000205053 9 1 -0.000005274 0.000000555 -0.000005980 10 1 0.000005986 0.000000755 0.000003503 11 1 0.000005991 -0.000000753 0.000003502 12 1 -0.000005283 -0.000000556 -0.000005990 13 1 -0.000019176 0.000000059 -0.000020515 14 1 -0.000019127 -0.000000066 -0.000020474 15 16 0.000323403 0.000002697 0.000560977 16 8 0.000505157 -0.000001538 0.000276378 17 8 -0.000071398 -0.000001108 0.000063560 18 1 -0.000014243 0.000000327 -0.000017864 19 1 -0.000014297 -0.000000335 -0.000017926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560977 RMS 0.000131705 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 = 0.011274751 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.70152 # 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 6 0 -0.912282 0.743934 -0.975735 2 6 0 -0.912156 -0.744056 -0.975572 3 6 0 -1.950702 -1.416460 -0.175785 4 6 0 -2.868547 -0.729217 0.530521 5 6 0 -2.868627 0.729091 0.530417 6 6 0 -1.950875 1.416336 -0.176008 7 6 0 -0.014767 1.470348 -1.662791 8 6 0 -0.014451 -1.470470 -1.662379 9 1 0 -1.939926 -2.506588 -0.186427 10 1 0 -3.635143 -1.229048 1.121109 11 1 0 -3.635266 1.228921 1.120951 12 1 0 -1.940225 2.506462 -0.186810 13 1 0 0.769148 1.040563 -2.270849 14 1 0 0.769463 -1.040694 -2.270447 15 16 0 2.090266 0.000623 0.834290 16 8 0 1.898436 -0.000239 2.226070 17 8 0 3.151848 -0.000604 -0.087927 18 1 0 -0.006171 -2.550373 -1.672604 19 1 0 -0.006673 2.550249 -1.673258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526962 1.473216 0.000000 4 C 2.875057 2.469009 1.346704 0.000000 5 C 2.469008 2.875056 2.438175 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343599 2.486195 3.780568 4.218147 3.674799 8 C 2.486195 1.343598 2.441710 3.674797 4.218145 9 H 3.499278 2.187597 1.090233 2.129647 3.441797 10 H 3.962750 3.470727 2.134104 1.089171 2.184210 11 H 3.470727 3.962748 3.393718 2.184209 1.089171 12 H 2.187596 3.499277 3.922952 3.441797 2.129647 13 H 2.143016 2.772975 4.221829 4.920633 4.601904 14 H 2.772984 2.143021 3.453710 4.601908 4.920638 15 S 3.583853 3.583948 4.399750 5.021431 5.021317 16 O 4.324984 4.324720 4.752942 5.111793 5.111952 17 O 4.226073 4.225726 5.296072 6.095778 6.095976 18 H 3.486993 2.137626 2.703226 4.045191 4.878714 19 H 2.137625 3.486991 4.664381 4.878715 4.045192 6 7 8 9 10 6 C 0.000000 7 C 2.441712 0.000000 8 C 3.780567 2.940818 0.000000 9 H 3.922953 4.658531 2.638073 0.000000 10 H 3.393719 5.305088 4.573347 2.493094 0.000000 11 H 2.134104 4.573349 5.305086 4.305512 2.457969 12 H 1.090232 2.638076 4.658530 5.013050 4.305512 13 H 3.453707 1.081191 2.699917 4.926071 6.004523 14 H 4.221837 2.699924 1.081192 3.719244 5.562255 15 S 4.399519 3.581434 3.581523 4.854938 5.862991 16 O 4.753300 4.576704 4.576107 5.180246 5.775068 17 O 5.296533 3.830319 3.829471 5.675898 7.002435 18 H 4.664382 4.020743 1.079984 2.439272 4.766568 19 H 2.703227 1.079982 4.020741 5.614243 5.937791 11 12 13 14 15 11 H 0.000000 12 H 2.493093 0.000000 13 H 5.562252 3.719245 0.000000 14 H 6.004529 4.926081 2.081256 0.000000 15 S 5.862815 4.854558 3.531107 3.531041 0.000000 16 O 5.775290 5.180817 4.751931 4.751399 1.404938 17 O 7.002716 5.676651 3.395061 3.394250 1.406216 18 H 5.937790 5.614244 3.722075 1.799488 4.145739 19 H 4.766571 2.439276 1.799490 3.722081 4.145545 16 17 18 19 16 O 0.000000 17 O 2.631658 0.000000 18 H 5.032929 4.357248 0.000000 19 H 5.033805 4.358484 5.100622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4293899 0.5755919 0.5508757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0336433584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000374 0.000000 -0.000468 Rot= 1.000000 0.000000 -0.000051 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131177253925E-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=6.55D-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=5.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.44D-08 Max=2.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.89D-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 6 -0.000109045 0.000003463 -0.000133169 2 6 -0.000108960 -0.000003434 -0.000132984 3 6 -0.000058117 0.000004944 -0.000061841 4 6 -0.000000603 -0.000003091 0.000000179 5 6 -0.000000609 0.000003117 0.000000141 6 6 -0.000058192 -0.000004951 -0.000061941 7 6 -0.000159045 -0.000004475 -0.000190465 8 6 -0.000158577 0.000004399 -0.000189963 9 1 -0.000005032 0.000000527 -0.000005691 10 1 0.000005404 0.000000713 0.000002912 11 1 0.000005405 -0.000000710 0.000002909 12 1 -0.000005043 -0.000000530 -0.000005706 13 1 -0.000017893 0.000000077 -0.000018947 14 1 -0.000017838 -0.000000080 -0.000018901 15 16 0.000307082 0.000002836 0.000532771 16 8 0.000485620 -0.000001628 0.000254848 17 8 -0.000077935 -0.000001168 0.000058992 18 1 -0.000013279 0.000000306 -0.000016540 19 1 -0.000013340 -0.000000314 -0.000016605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532771 RMS 0.000124779 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 = 0.012368405 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 12.94579 # 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 6 0 -0.917555 0.743920 -0.982104 2 6 0 -0.917421 -0.744043 -0.981932 3 6 0 -1.953429 -1.416451 -0.178856 4 6 0 -2.868836 -0.729216 0.530618 5 6 0 -2.868917 0.729091 0.530513 6 6 0 -1.953607 1.416327 -0.179085 7 6 0 -0.022250 1.470299 -1.672056 8 6 0 -0.021912 -1.470423 -1.671616 9 1 0 -1.942838 -2.506576 -0.189740 10 1 0 -3.633488 -1.229041 1.123715 11 1 0 -3.633611 1.228915 1.123557 12 1 0 -1.943144 2.506450 -0.190131 13 1 0 0.759989 1.040346 -2.282150 14 1 0 0.760331 -1.040479 -2.281715 15 16 0 2.095517 0.000679 0.843597 16 8 0 1.915818 -0.000303 2.237052 17 8 0 3.149875 -0.000650 -0.086909 18 1 0 -0.013666 -2.550311 -1.682038 19 1 0 -0.014201 2.550184 -1.682733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526944 1.473220 0.000000 4 C 2.875058 2.469017 1.346705 0.000000 5 C 2.469017 2.875056 2.438169 1.458307 0.000000 6 C 1.473220 2.526943 2.832778 2.438171 1.346705 7 C 1.343589 2.486145 3.780533 4.218139 3.674808 8 C 2.486145 1.343588 2.441722 3.674807 4.218136 9 H 3.499253 2.187595 1.090231 2.129647 3.441791 10 H 3.962744 3.470733 2.134106 1.089165 2.184202 11 H 3.470733 3.962743 3.393707 2.184201 1.089166 12 H 2.187594 3.499252 3.922931 3.441791 2.129646 13 H 2.142928 2.772781 4.221651 4.920507 4.601838 14 H 2.772790 2.142933 3.453674 4.601843 4.920513 15 S 3.600582 3.600689 4.409947 5.027475 5.027346 16 O 4.352567 4.352271 4.776313 5.131876 5.132054 17 O 4.230808 4.230437 5.296853 6.094015 6.094225 18 H 3.486958 2.137645 2.703309 4.045273 4.878762 19 H 2.137643 3.486956 4.664380 4.878763 4.045274 6 7 8 9 10 6 C 0.000000 7 C 2.441724 0.000000 8 C 3.780532 2.940722 0.000000 9 H 3.922932 4.658482 2.638092 0.000000 10 H 3.393709 5.305074 4.573360 2.493101 0.000000 11 H 2.134107 4.573362 5.305072 4.305502 2.457956 12 H 1.090230 2.638095 4.658482 5.013026 4.305502 13 H 3.453672 1.081191 2.699644 4.925861 6.004388 14 H 4.221659 2.699653 1.081192 3.719264 5.562208 15 S 4.409687 3.601837 3.601936 4.864404 5.866189 16 O 4.776715 4.604336 4.603666 5.201918 5.791728 17 O 5.297343 3.839109 3.838197 5.676792 6.999183 18 H 4.664381 4.020632 1.079969 2.439380 4.766667 19 H 2.703310 1.079967 4.020630 5.614222 5.937839 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 5.562204 3.719265 0.000000 14 H 6.004394 4.925871 2.080825 0.000000 15 S 5.865990 4.863976 3.554551 3.554476 0.000000 16 O 5.791978 5.202559 4.779339 4.778742 1.404995 17 O 6.999480 5.677591 3.407977 3.407100 1.406241 18 H 5.937837 5.614223 3.721759 1.799521 4.163536 19 H 4.766670 2.439384 1.799523 3.721766 4.163320 16 17 18 19 16 O 0.000000 17 O 2.631291 0.000000 18 H 5.058134 4.364997 0.000000 19 H 5.059118 4.366324 5.100495 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4232988 0.5735843 0.5481282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7854901426 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000373 0.000000 -0.000463 Rot= 1.000000 0.000000 -0.000049 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131706039065E-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=6.56D-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=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.20D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101939 0.000003271 -0.000123753 2 6 -0.000101839 -0.000003235 -0.000123541 3 6 -0.000055436 0.000004648 -0.000058881 4 6 -0.000002614 -0.000002916 -0.000002703 5 6 -0.000002623 0.000002942 -0.000002743 6 6 -0.000055526 -0.000004653 -0.000058997 7 6 -0.000147775 -0.000004162 -0.000175682 8 6 -0.000147274 0.000004089 -0.000175155 9 1 -0.000004790 0.000000496 -0.000005399 10 1 0.000004808 0.000000668 0.000002348 11 1 0.000004811 -0.000000666 0.000002345 12 1 -0.000004802 -0.000000497 -0.000005413 13 1 -0.000016607 0.000000094 -0.000017407 14 1 -0.000016549 -0.000000099 -0.000017359 15 16 0.000291163 0.000002980 0.000504765 16 8 0.000466050 -0.000001723 0.000233310 17 8 -0.000084345 -0.000001229 0.000054815 18 1 -0.000012327 0.000000285 -0.000015241 19 1 -0.000012387 -0.000000293 -0.000015308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504765 RMS 0.000117956 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 = 0.013650749 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.19007 # 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 6 0 -0.922785 0.743906 -0.988383 2 6 0 -0.922644 -0.744030 -0.988202 3 6 0 -1.956194 -1.416441 -0.181960 4 6 0 -2.869237 -0.729215 0.530564 5 6 0 -2.869319 0.729090 0.530456 6 6 0 -1.956377 1.416317 -0.182196 7 6 0 -0.029623 1.470253 -1.681123 8 6 0 -0.029260 -1.470378 -1.680652 9 1 0 -1.945785 -2.506564 -0.193079 10 1 0 -3.632007 -1.229034 1.126073 11 1 0 -3.632130 1.228909 1.125914 12 1 0 -1.946098 2.506438 -0.193481 13 1 0 0.750995 1.040137 -2.293177 14 1 0 0.751367 -1.040273 -2.292705 15 16 0 2.100757 0.000741 0.852925 16 8 0 1.933517 -0.000374 2.247988 17 8 0 3.147592 -0.000701 -0.086073 18 1 0 -0.021045 -2.550251 -1.691259 19 1 0 -0.021617 2.550122 -1.691999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526925 1.473223 0.000000 4 C 2.875058 2.469026 1.346706 0.000000 5 C 2.469026 2.875056 2.438163 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438165 1.346707 7 C 1.343580 2.486097 3.780498 4.218130 3.674817 8 C 2.486097 1.343579 2.441733 3.674815 4.218128 9 H 3.499227 2.187592 1.090229 2.129646 3.441784 10 H 3.962739 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962737 3.393696 2.184192 1.089160 12 H 2.187592 3.499226 3.922909 3.441784 2.129645 13 H 2.142844 2.772595 4.221479 4.920386 4.601775 14 H 2.772605 2.142850 3.453641 4.601780 4.920392 15 S 3.617253 3.617373 4.420209 5.033646 5.033502 16 O 4.380241 4.379909 4.799974 5.152398 5.152599 17 O 4.235160 4.234761 5.297372 6.092061 6.092285 18 H 3.486924 2.137663 2.703388 4.045351 4.878808 19 H 2.137662 3.486921 4.664379 4.878809 4.045353 6 7 8 9 10 6 C 0.000000 7 C 2.441735 0.000000 8 C 3.780497 2.940631 0.000000 9 H 3.922910 4.658435 2.638109 0.000000 10 H 3.393698 5.305060 4.573373 2.493108 0.000000 11 H 2.134109 4.573375 5.305058 4.305492 2.457943 12 H 1.090228 2.638112 4.658435 5.013002 4.305492 13 H 3.453638 1.081191 2.699383 4.925659 6.004258 14 H 4.221488 2.699392 1.081193 3.719283 5.562162 15 S 4.419917 3.622069 3.622178 4.873931 5.869543 16 O 4.800425 4.631908 4.631157 5.223866 5.808903 17 O 5.297894 3.847413 3.846430 5.677437 6.995789 18 H 4.664380 4.020526 1.079956 2.439482 4.766762 19 H 2.703390 1.079954 4.020524 5.614201 5.937884 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 5.562158 3.719284 0.000000 14 H 6.004265 4.925670 2.080410 0.000000 15 S 5.869320 4.873451 3.577731 3.577646 0.000000 16 O 5.809184 5.224585 4.806579 4.805909 1.405052 17 O 6.996105 5.678289 3.420282 3.419332 1.406266 18 H 5.937882 5.614203 3.721456 1.799553 4.181205 19 H 4.766765 2.439487 1.799555 3.721463 4.180964 16 17 18 19 16 O 0.000000 17 O 2.630934 0.000000 18 H 5.083291 4.372309 0.000000 19 H 5.084396 4.373738 5.100373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174306 0.5715560 0.5454019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5408803699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000372 0.000000 -0.000459 Rot= 1.000000 0.000000 -0.000047 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132203395638E-01 A.U. after 12 cycles NFock= 11 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=6.57D-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=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.42D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.54D-09 Max=5.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094938 0.000003065 -0.000114490 2 6 -0.000094833 -0.000003023 -0.000114266 3 6 -0.000052789 0.000004331 -0.000055938 4 6 -0.000004671 -0.000002717 -0.000005436 5 6 -0.000004686 0.000002745 -0.000005485 6 6 -0.000052889 -0.000004334 -0.000056064 7 6 -0.000136626 -0.000003834 -0.000161208 8 6 -0.000136090 0.000003763 -0.000160649 9 1 -0.000004554 0.000000463 -0.000005111 10 1 0.000004205 0.000000620 0.000001815 11 1 0.000004207 -0.000000618 0.000001811 12 1 -0.000004568 -0.000000464 -0.000005127 13 1 -0.000015322 0.000000104 -0.000015911 14 1 -0.000015261 -0.000000109 -0.000015860 15 16 0.000275759 0.000003134 0.000477073 16 8 0.000446502 -0.000001827 0.000211775 17 8 -0.000090609 -0.000001292 0.000051085 18 1 -0.000011385 0.000000263 -0.000013971 19 1 -0.000011450 -0.000000270 -0.000014042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477073 RMS 0.000111266 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 = 0.015162584 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.43434 # 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 6 0 -0.927967 0.743892 -0.994561 2 6 0 -0.927818 -0.744017 -0.994369 3 6 0 -1.959002 -1.416432 -0.185100 4 6 0 -2.869766 -0.729213 0.530344 5 6 0 -2.869850 0.729090 0.530235 6 6 0 -1.959190 1.416308 -0.185343 7 6 0 -0.036870 1.470209 -1.689970 8 6 0 -0.036479 -1.470335 -1.689464 9 1 0 -1.948770 -2.506551 -0.196447 10 1 0 -3.630726 -1.229026 1.128159 11 1 0 -3.630849 1.228903 1.127999 12 1 0 -1.949093 2.506426 -0.196860 13 1 0 0.742191 1.039937 -2.303899 14 1 0 0.742597 -1.040075 -2.303386 15 16 0 2.105986 0.000811 0.862273 16 8 0 1.951554 -0.000456 2.258867 17 8 0 3.144977 -0.000759 -0.085434 18 1 0 -0.028291 -2.550193 -1.700245 19 1 0 -0.028905 2.550063 -1.701037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526907 1.473227 0.000000 4 C 2.875059 2.469035 1.346708 0.000000 5 C 2.469035 2.875056 2.438157 1.458303 0.000000 6 C 1.473227 2.526906 2.832740 2.438159 1.346708 7 C 1.343571 2.486050 3.780465 4.218122 3.674826 8 C 2.486050 1.343571 2.441744 3.674824 4.218119 9 H 3.499201 2.187590 1.090227 2.129646 3.441777 10 H 3.962733 3.470745 2.134111 1.089153 2.184185 11 H 3.470745 3.962731 3.393685 2.184184 1.089153 12 H 2.187590 3.499200 3.922888 3.441777 2.129644 13 H 2.142763 2.772416 4.221314 4.920270 4.601715 14 H 2.772426 2.142770 3.453609 4.601720 4.920277 15 S 3.633851 3.633985 4.430540 5.039963 5.039800 16 O 4.408003 4.407630 4.823941 5.173394 5.173620 17 O 4.239091 4.238661 5.297609 6.089907 6.090146 18 H 3.486891 2.137681 2.703465 4.045427 4.878852 19 H 2.137680 3.486888 4.664378 4.878854 4.045428 6 7 8 9 10 6 C 0.000000 7 C 2.441746 0.000000 8 C 3.780464 2.940545 0.000000 9 H 3.922889 4.658390 2.638125 0.000000 10 H 3.393687 5.305047 4.573384 2.493116 0.000000 11 H 2.134112 4.573387 5.305044 4.305481 2.457930 12 H 1.090225 2.638128 4.658389 5.012977 4.305481 13 H 3.453606 1.081193 2.699134 4.925465 6.004133 14 H 4.221324 2.699144 1.081195 3.719301 5.562118 15 S 4.430213 3.642102 3.642223 4.883523 5.873079 16 O 4.824448 4.659399 4.658555 5.246104 5.826640 17 O 5.298168 3.855183 3.854118 5.677815 6.992252 18 H 4.664379 4.020424 1.079942 2.439580 4.766853 19 H 2.703466 1.079940 4.020422 5.614181 5.937927 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 5.562114 3.719302 0.000000 14 H 6.004140 4.925476 2.080012 0.000000 15 S 5.872827 4.882984 3.600606 3.600509 0.000000 16 O 5.826956 5.246913 4.833612 4.832860 1.405107 17 O 6.992590 5.678727 3.431912 3.430877 1.406291 18 H 5.937925 5.614182 3.721166 1.799584 4.198721 19 H 4.766856 2.439585 1.799587 3.721174 4.198452 16 17 18 19 16 O 0.000000 17 O 2.630590 0.000000 18 H 5.108377 4.379139 0.000000 19 H 5.109618 4.380684 5.100256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4117950 0.5695068 0.5426981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.3000187555 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000370 0.000000 -0.000453 Rot= 1.000000 0.000000 -0.000044 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132669972250E-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=6.58D-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=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.69D-09 Max=5.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088074 0.000002841 -0.000105417 2 6 -0.000087961 -0.000002789 -0.000105175 3 6 -0.000050201 0.000003991 -0.000053034 4 6 -0.000006767 -0.000002498 -0.000008011 5 6 -0.000006783 0.000002528 -0.000008066 6 6 -0.000050315 -0.000003993 -0.000053174 7 6 -0.000125644 -0.000003496 -0.000147093 8 6 -0.000125071 0.000003426 -0.000146501 9 1 -0.000004323 0.000000428 -0.000004826 10 1 0.000003595 0.000000569 0.000001315 11 1 0.000003597 -0.000000566 0.000001311 12 1 -0.000004339 -0.000000430 -0.000004843 13 1 -0.000014044 0.000000111 -0.000014459 14 1 -0.000013979 -0.000000114 -0.000014405 15 16 0.000260948 0.000003300 0.000449774 16 8 0.000427043 -0.000001937 0.000190278 17 8 -0.000096691 -0.000001362 0.000047872 18 1 -0.000010461 0.000000239 -0.000012735 19 1 -0.000010531 -0.000000247 -0.000012810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449774 RMS 0.000104737 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 13 Maximum DWI gradient std dev = 0.016949670 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.67861 # 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 6 0 -0.933094 0.743879 -1.000626 2 6 0 -0.932934 -0.744004 -1.000421 3 6 0 -1.961857 -1.416422 -0.188275 4 6 0 -2.870441 -0.729212 0.529947 5 6 0 -2.870527 0.729089 0.529835 6 6 0 -1.962053 1.416299 -0.188527 7 6 0 -0.043974 1.470168 -1.698573 8 6 0 -0.043550 -1.470295 -1.698027 9 1 0 -1.951799 -2.506539 -0.199844 10 1 0 -3.629671 -1.229019 1.129950 11 1 0 -3.629795 1.228897 1.129788 12 1 0 -1.952133 2.506414 -0.200270 13 1 0 0.733603 1.039745 -2.314281 14 1 0 0.734048 -1.039886 -2.313721 15 16 0 2.111203 0.000890 0.871636 16 8 0 1.969949 -0.000548 2.269679 17 8 0 3.142003 -0.000825 -0.085009 18 1 0 -0.035386 -2.550138 -1.708971 19 1 0 -0.036047 2.550007 -1.709822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526889 1.473230 0.000000 4 C 2.875059 2.469043 1.346709 0.000000 5 C 2.469043 2.875056 2.438151 1.458301 0.000000 6 C 1.473230 2.526888 2.832721 2.438153 1.346709 7 C 1.343563 2.486006 3.780434 4.218115 3.674834 8 C 2.486006 1.343562 2.441753 3.674832 4.218111 9 H 3.499176 2.187587 1.090225 2.129645 3.441770 10 H 3.962727 3.470750 2.134113 1.089147 2.184176 11 H 3.470750 3.962725 3.393674 2.184175 1.089147 12 H 2.187587 3.499174 3.922866 3.441770 2.129644 13 H 2.142686 2.772244 4.221156 4.920160 4.601657 14 H 2.772255 2.142693 3.453578 4.601663 4.920167 15 S 3.650362 3.650511 4.440946 5.046442 5.046259 16 O 4.435845 4.435427 4.848230 5.194901 5.195155 17 O 4.242565 4.242100 5.297544 6.087545 6.087802 18 H 3.486859 2.137699 2.703538 4.045499 4.878894 19 H 2.137697 3.486856 4.664376 4.878896 4.045501 6 7 8 9 10 6 C 0.000000 7 C 2.441755 0.000000 8 C 3.780432 2.940463 0.000000 9 H 3.922867 4.658346 2.638138 0.000000 10 H 3.393676 5.305033 4.573394 2.493123 0.000000 11 H 2.134114 4.573397 5.305030 4.305471 2.457916 12 H 1.090223 2.638141 4.658345 5.012953 4.305471 13 H 3.453575 1.081196 2.698896 4.925278 6.004013 14 H 4.221167 2.698906 1.081198 3.719317 5.562075 15 S 4.440579 3.661904 3.662036 4.893184 5.876821 16 O 4.848801 4.686781 4.685833 5.268647 5.844986 17 O 5.298145 3.862364 3.861207 5.677906 6.988573 18 H 4.664377 4.020329 1.079930 2.439673 4.766939 19 H 2.703540 1.079927 4.020326 5.614160 5.937969 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 5.562071 3.719319 0.000000 14 H 6.004020 4.925290 2.079631 0.000000 15 S 5.876539 4.892579 3.623129 3.623019 0.000000 16 O 5.845342 5.269557 4.860396 4.859550 1.405162 17 O 6.988935 5.678886 3.442794 3.441664 1.406315 18 H 5.937966 5.614162 3.720888 1.799615 4.216055 19 H 4.766943 2.439678 1.799617 3.720897 4.215757 16 17 18 19 16 O 0.000000 17 O 2.630260 0.000000 18 H 5.133365 4.385437 0.000000 19 H 5.134762 4.387113 5.100145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064037 0.5674362 0.5400182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0631381737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000369 0.000000 -0.000447 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133106537538E-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=6.59D-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=2.02D-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=6.57D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.54D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.75D-09 Max=5.80D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081365 0.000002603 -0.000096559 2 6 -0.000081242 -0.000002539 -0.000096302 3 6 -0.000047690 0.000003631 -0.000050173 4 6 -0.000008887 -0.000002271 -0.000010426 5 6 -0.000008908 0.000002302 -0.000010489 6 6 -0.000047815 -0.000003632 -0.000050325 7 6 -0.000114879 -0.000003148 -0.000133384 8 6 -0.000114267 0.000003079 -0.000132753 9 1 -0.000004102 0.000000391 -0.000004548 10 1 0.000002979 0.000000515 0.000000848 11 1 0.000002979 -0.000000512 0.000000843 12 1 -0.000004119 -0.000000393 -0.000004566 13 1 -0.000012779 0.000000112 -0.000013056 14 1 -0.000012708 -0.000000114 -0.000012999 15 16 0.000246808 0.000003475 0.000422953 16 8 0.000407739 -0.000002054 0.000168845 17 8 -0.000102560 -0.000001436 0.000045238 18 1 -0.000009555 0.000000215 -0.000011533 19 1 -0.000009629 -0.000000224 -0.000011613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422953 RMS 0.000098400 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 147 Maximum DWI gradient std dev = 0.019070050 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 13.92288 # 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 6 0 -0.938157 0.743866 -1.006562 2 6 0 -0.937986 -0.743991 -1.006343 3 6 0 -1.964767 -1.416412 -0.191488 4 6 0 -2.871281 -0.729210 0.529355 5 6 0 -2.871370 0.729089 0.529239 6 6 0 -1.964971 1.416290 -0.191751 7 6 0 -0.050913 1.470129 -1.706905 8 6 0 -0.050452 -1.470257 -1.706314 9 1 0 -1.954877 -2.506526 -0.203270 10 1 0 -3.628873 -1.229011 1.131418 11 1 0 -3.628999 1.228892 1.131254 12 1 0 -1.955224 2.506402 -0.203713 13 1 0 0.725264 1.039562 -2.324281 14 1 0 0.725753 -1.039705 -2.323668 15 16 0 2.116407 0.000979 0.881008 16 8 0 1.988725 -0.000653 2.280409 17 8 0 3.138646 -0.000899 -0.084816 18 1 0 -0.042309 -2.550086 -1.717410 19 1 0 -0.043025 2.549954 -1.718327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526871 1.473234 0.000000 4 C 2.875059 2.469052 1.346710 0.000000 5 C 2.469052 2.875056 2.438145 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438147 1.346711 7 C 1.343555 2.485963 3.780403 4.218107 3.674841 8 C 2.485963 1.343554 2.441761 3.674839 4.218103 9 H 3.499150 2.187584 1.090223 2.129645 3.441763 10 H 3.962721 3.470755 2.134115 1.089140 2.184167 11 H 3.470755 3.962718 3.393663 2.184166 1.089140 12 H 2.187584 3.499148 3.922844 3.441763 2.129644 13 H 2.142613 2.772079 4.221005 4.920054 4.601603 14 H 2.772091 2.142620 3.453549 4.601609 4.920061 15 S 3.666765 3.666932 4.451430 5.053105 5.052900 16 O 4.463757 4.463286 4.872858 5.216958 5.217244 17 O 4.245540 4.245035 5.297158 6.084970 6.085247 18 H 3.486828 2.137717 2.703609 4.045569 4.878935 19 H 2.137715 3.486825 4.664375 4.878937 4.045571 6 7 8 9 10 6 C 0.000000 7 C 2.441764 0.000000 8 C 3.780402 2.940387 0.000000 9 H 3.922846 4.658303 2.638149 0.000000 10 H 3.393665 5.305020 4.573403 2.493130 0.000000 11 H 2.134115 4.573406 5.305016 4.305460 2.457903 12 H 1.090221 2.638152 4.658302 5.012928 4.305460 13 H 3.453545 1.081199 2.698669 4.925098 6.003898 14 H 4.221016 2.698680 1.081201 3.719332 5.562034 15 S 4.451018 3.681437 3.681582 4.902917 5.880801 16 O 4.873501 4.714022 4.712955 5.291508 5.863996 17 O 5.297807 3.868900 3.867637 5.677691 6.984754 18 H 4.664376 4.020239 1.079917 2.439761 4.767022 19 H 2.703611 1.079914 4.020236 5.614140 5.938008 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 5.562030 3.719334 0.000000 14 H 6.003906 4.925111 2.079267 0.000000 15 S 5.880484 4.902238 3.645245 3.645118 0.000000 16 O 5.864398 5.292534 4.886876 4.885924 1.405215 17 O 6.985143 5.678750 3.452851 3.451613 1.406339 18 H 5.938005 5.614142 3.720623 1.799645 4.233174 19 H 4.767026 2.439767 1.799647 3.720633 4.232843 16 17 18 19 16 O 0.000000 17 O 2.629944 0.000000 18 H 5.158223 4.391149 0.000000 19 H 5.159796 4.392976 5.100040 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012700 0.5653438 0.5373634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8305053079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000367 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133513976095E-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=6.60D-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=8.18D-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=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-09 Max=5.85D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074848 0.000002343 -0.000087950 2 6 -0.000074717 -0.000002272 -0.000087672 3 6 -0.000045262 0.000003250 -0.000047370 4 6 -0.000011032 -0.000002027 -0.000012678 5 6 -0.000011055 0.000002062 -0.000012746 6 6 -0.000045404 -0.000003249 -0.000047539 7 6 -0.000104367 -0.000002791 -0.000120115 8 6 -0.000103709 0.000002725 -0.000119443 9 1 -0.000003888 0.000000352 -0.000004275 10 1 0.000002360 0.000000458 0.000000416 11 1 0.000002360 -0.000000454 0.000000411 12 1 -0.000003908 -0.000000353 -0.000004295 13 1 -0.000011529 0.000000107 -0.000011706 14 1 -0.000011454 -0.000000110 -0.000011645 15 16 0.000233426 0.000003665 0.000396692 16 8 0.000388643 -0.000002183 0.000147503 17 8 -0.000108190 -0.000001513 0.000043238 18 1 -0.000008672 0.000000190 -0.000010370 19 1 -0.000008753 -0.000000198 -0.000010457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396692 RMS 0.000092283 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 = 0.021588715 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 = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 14.16715 # 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 6 0 -0.943148 0.743854 -1.012354 2 6 0 -0.942963 -0.743978 -1.012118 3 6 0 -1.967739 -1.416402 -0.194740 4 6 0 -2.872310 -0.729208 0.528551 5 6 0 -2.872401 0.729088 0.528432 6 6 0 -1.967953 1.416281 -0.195015 7 6 0 -0.057667 1.470094 -1.714935 8 6 0 -0.057163 -1.470222 -1.714291 9 1 0 -1.958012 -2.506513 -0.206727 10 1 0 -3.628368 -1.229004 1.132531 11 1 0 -3.628497 1.228886 1.132364 12 1 0 -1.958375 2.506390 -0.207189 13 1 0 0.717209 1.039387 -2.333855 14 1 0 0.717749 -1.039531 -2.333180 15 16 0 2.121598 0.001080 0.890381 16 8 0 2.007904 -0.000774 2.291040 17 8 0 3.134877 -0.000983 -0.084871 18 1 0 -0.049036 -2.550037 -1.725528 19 1 0 -0.049815 2.549904 -1.726523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875059 2.469060 1.346712 0.000000 5 C 2.469060 2.875056 2.438138 1.458297 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218100 3.674848 8 C 2.485923 1.343547 2.441768 3.674846 4.218096 9 H 3.499124 2.187581 1.090221 2.129645 3.441756 10 H 3.962714 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962712 3.393651 2.184156 1.089134 12 H 2.187581 3.499123 3.922822 3.441756 2.129643 13 H 2.142542 2.771921 4.220860 4.919953 4.601550 14 H 2.771935 2.142550 3.453521 4.601557 4.919961 15 S 3.683040 3.683225 4.461998 5.059976 5.059746 16 O 4.491725 4.491193 4.897840 5.239606 5.239930 17 O 4.247975 4.247424 5.296431 6.082179 6.082478 18 H 3.486799 2.137735 2.703676 4.045635 4.878974 19 H 2.137732 3.486796 4.664373 4.878977 4.045638 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922824 4.658262 2.638158 0.000000 10 H 3.393653 5.305006 4.573411 2.493137 0.000000 11 H 2.134117 4.573414 5.305002 4.305449 2.457889 12 H 1.090219 2.638162 4.658261 5.012903 4.305449 13 H 3.453517 1.081204 2.698453 4.924925 6.003787 14 H 4.220872 2.698465 1.081206 3.719346 5.561994 15 S 4.461537 3.700658 3.700817 4.912728 5.885053 16 O 4.898566 4.741083 4.739879 5.314702 5.883728 17 O 5.297136 3.874727 3.873344 5.677152 6.980801 18 H 4.664374 4.020154 1.079904 2.439845 4.767100 19 H 2.703678 1.079901 4.020151 5.614121 5.938045 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561990 3.719348 0.000000 14 H 6.003796 4.924940 2.078919 0.000000 15 S 5.884697 4.911966 3.666891 3.666744 0.000000 16 O 5.884183 5.315861 4.912991 4.911917 1.405267 17 O 6.981222 5.678300 3.461996 3.460633 1.406363 18 H 5.938042 5.614123 3.720371 1.799674 4.250039 19 H 4.767105 2.439851 1.799677 3.720381 4.249673 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 5.182910 4.396218 0.000000 19 H 5.184687 4.398216 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964099 0.5632292 0.5347357 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6024274871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\sl8514\Desktop\year_3_comp_lab\exercise_3\ex3_DA_irc_pm6.chk" B after Tr= -0.000364 0.000000 -0.000431 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133893282933E-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=6.61D-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=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068546 0.000002061 -0.000079614 2 6 -0.000068407 -0.000001987 -0.000079317 3 6 -0.000042935 0.000002851 -0.000044636 4 6 -0.000013192 -0.000001769 -0.000014766 5 6 -0.000013222 0.000001807 -0.000014841 6 6 -0.000043095 -0.000002845 -0.000044820 7 6 -0.000094148 -0.000002425 -0.000107322 8 6 -0.000093436 0.000002363 -0.000106600 9 1 -0.000003683 0.000000311 -0.000004007 10 1 0.000001740 0.000000398 0.000000020 11 1 0.000001741 -0.000000394 0.000000012 12 1 -0.000003705 -0.000000311 -0.000004029 13 1 -0.000010300 0.000000098 -0.000010412 14 1 -0.000010221 -0.000000103 -0.000010345 15 16 0.000220873 0.000003869 0.000371059 16 8 0.000369816 -0.000002325 0.000126275 17 8 -0.000113561 -0.000001593 0.000041934 18 1 -0.000007816 0.000000166 -0.000009250 19 1 -0.000007903 -0.000000171 -0.000009342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371059 RMS 0.000086416 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 = 0.024584401 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 = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 14.41141 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41141 2 -0.01735 -14.16715 3 -0.01731 -13.92288 4 -0.01727 -13.67861 5 -0.01722 -13.43434 6 -0.01717 -13.19007 7 -0.01712 -12.94579 8 -0.01706 -12.70152 9 -0.01700 -12.45724 10 -0.01694 -12.21296 11 -0.01688 -11.96869 12 -0.01681 -11.72441 13 -0.01673 -11.48013 14 -0.01666 -11.23585 15 -0.01658 -10.99157 16 -0.01650 -10.74729 17 -0.01641 -10.50301 18 -0.01632 -10.25873 19 -0.01623 -10.01445 20 -0.01614 -9.77017 21 -0.01604 -9.52589 22 -0.01593 -9.28161 23 -0.01583 -9.03733 24 -0.01572 -8.79305 25 -0.01560 -8.54877 26 -0.01548 -8.30449 27 -0.01536 -8.06022 28 -0.01523 -7.81594 29 -0.01510 -7.57166 30 -0.01495 -7.32738 31 -0.01480 -7.08311 32 -0.01464 -6.83883 33 -0.01447 -6.59455 34 -0.01429 -6.35027 35 -0.01409 -6.10599 36 -0.01388 -5.86172 37 -0.01366 -5.61744 38 -0.01341 -5.37316 39 -0.01315 -5.12889 40 -0.01286 -4.88462 41 -0.01255 -4.64037 42 -0.01221 -4.39612 43 -0.01184 -4.15188 44 -0.01143 -3.90765 45 -0.01098 -3.66342 46 -0.01049 -3.41920 47 -0.00995 -3.17499 48 -0.00935 -2.93077 49 -0.00869 -2.68656 50 -0.00797 -2.44234 51 -0.00719 -2.19811 52 -0.00634 -1.95388 53 -0.00543 -1.70964 54 -0.00448 -1.46539 55 -0.00351 -1.22114 56 -0.00254 -0.97690 57 -0.00162 -0.73265 58 -0.00082 -0.48842 59 -0.00024 -0.24422 60 0.00000 0.00000 61 -0.00030 0.24423 62 -0.00136 0.48843 63 -0.00339 0.73266 64 -0.00646 0.97691 65 -0.01050 1.22117 66 -0.01534 1.46542 67 -0.02075 1.70967 68 -0.02652 1.95391 69 -0.03249 2.19816 70 -0.03851 2.44241 71 -0.04445 2.68665 72 -0.05021 2.93090 73 -0.05569 3.17514 74 -0.06080 3.41938 75 -0.06546 3.66359 76 -0.06962 3.90777 77 -0.07323 4.15188 78 -0.07629 4.39588 79 -0.07883 4.63973 80 -0.08092 4.88347 81 -0.08266 5.12728 82 -0.08414 5.37123 83 -0.08539 5.61526 84 -0.08647 5.85927 85 -0.08740 6.10323 86 -0.08822 6.34715 87 -0.08895 6.59110 88 -0.08962 6.83512 89 -0.09026 7.07924 90 -0.09086 7.32342 91 -0.09145 7.56765 92 -0.09202 7.81190 93 -0.09257 8.05616 94 -0.09310 8.30043 95 -0.09362 8.54471 96 -0.09412 8.78898 97 -0.09462 9.03326 98 -0.09509 9.27754 99 -0.09556 9.52182 100 -0.09601 9.76610 101 -0.09645 10.01037 102 -0.09687 10.25465 103 -0.09728 10.49893 104 -0.09768 10.74321 105 -0.09807 10.98749 106 -0.09844 11.23177 107 -0.09881 11.47605 108 -0.09916 11.72033 109 -0.09950 11.96460 110 -0.09983 12.20888 111 -0.10014 12.45316 112 -0.10045 12.69744 113 -0.10074 12.94172 114 -0.10103 13.18600 115 -0.10130 13.43028 116 -0.10157 13.67456 117 -0.10182 13.91884 118 -0.10206 14.16312 119 -0.10230 14.40740 120 -0.10252 14.65168 121 -0.10274 14.89596 122 -0.10295 15.14023 123 -0.10314 15.38451 124 -0.10333 15.62879 125 -0.10351 15.87307 126 -0.10368 16.11735 127 -0.10385 16.36163 128 -0.10400 16.60591 129 -0.10415 16.85018 130 -0.10429 17.09446 131 -0.10442 17.33874 132 -0.10455 17.58302 133 -0.10467 17.82730 134 -0.10478 18.07158 135 -0.10488 18.31586 136 -0.10498 18.56014 137 -0.10507 18.80442 138 -0.10515 19.04870 139 -0.10522 19.29298 140 -0.10529 19.53726 141 -0.10536 19.78154 142 -0.10541 20.02582 143 -0.10546 20.27010 144 -0.10551 20.51438 145 -0.10555 20.75867 -------------------------------------------------------------------------- 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 6 0 -0.943148 0.743854 -1.012354 2 6 0 -0.942963 -0.743978 -1.012118 3 6 0 -1.967739 -1.416402 -0.194740 4 6 0 -2.872310 -0.729208 0.528551 5 6 0 -2.872401 0.729088 0.528432 6 6 0 -1.967953 1.416281 -0.195015 7 6 0 -0.057667 1.470094 -1.714935 8 6 0 -0.057163 -1.470222 -1.714291 9 1 0 -1.958012 -2.506513 -0.206727 10 1 0 -3.628368 -1.229004 1.132531 11 1 0 -3.628497 1.228886 1.132364 12 1 0 -1.958375 2.506390 -0.207189 13 1 0 0.717209 1.039387 -2.333855 14 1 0 0.717749 -1.039531 -2.333180 15 16 0 2.121598 0.001080 0.890381 16 8 0 2.007904 -0.000774 2.291040 17 8 0 3.134877 -0.000983 -0.084871 18 1 0 -0.049036 -2.550037 -1.725528 19 1 0 -0.049815 2.549904 -1.726523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526853 1.473237 0.000000 4 C 2.875059 2.469060 1.346712 0.000000 5 C 2.469060 2.875056 2.438138 1.458297 0.000000 6 C 1.473237 2.526851 2.832682 2.438141 1.346712 7 C 1.343548 2.485923 3.780374 4.218100 3.674848 8 C 2.485923 1.343547 2.441768 3.674846 4.218096 9 H 3.499124 2.187581 1.090221 2.129645 3.441756 10 H 3.962714 3.470759 2.134116 1.089133 2.184158 11 H 3.470759 3.962712 3.393651 2.184156 1.089134 12 H 2.187581 3.499123 3.922822 3.441756 2.129643 13 H 2.142542 2.771921 4.220860 4.919953 4.601550 14 H 2.771935 2.142550 3.453521 4.601557 4.919961 15 S 3.683040 3.683225 4.461998 5.059976 5.059746 16 O 4.491725 4.491193 4.897840 5.239606 5.239930 17 O 4.247975 4.247424 5.296431 6.082179 6.082478 18 H 3.486799 2.137735 2.703676 4.045635 4.878974 19 H 2.137732 3.486796 4.664373 4.878977 4.045638 6 7 8 9 10 6 C 0.000000 7 C 2.441771 0.000000 8 C 3.780372 2.940315 0.000000 9 H 3.922824 4.658262 2.638158 0.000000 10 H 3.393653 5.305006 4.573411 2.493137 0.000000 11 H 2.134117 4.573414 5.305002 4.305449 2.457889 12 H 1.090219 2.638162 4.658261 5.012903 4.305449 13 H 3.453517 1.081204 2.698453 4.924925 6.003787 14 H 4.220872 2.698465 1.081206 3.719346 5.561994 15 S 4.461537 3.700658 3.700817 4.912728 5.885053 16 O 4.898566 4.741083 4.739879 5.314702 5.883728 17 O 5.297136 3.874727 3.873344 5.677152 6.980801 18 H 4.664374 4.020154 1.079904 2.439845 4.767100 19 H 2.703678 1.079901 4.020151 5.614121 5.938045 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 5.561990 3.719348 0.000000 14 H 6.003796 4.924940 2.078919 0.000000 15 S 5.884697 4.911966 3.666891 3.666744 0.000000 16 O 5.884183 5.315861 4.912991 4.911917 1.405267 17 O 6.981222 5.678300 3.461996 3.460633 1.406363 18 H 5.938042 5.614123 3.720371 1.799674 4.250039 19 H 4.767105 2.439851 1.799677 3.720381 4.249673 16 17 18 19 16 O 0.000000 17 O 2.629643 0.000000 18 H 5.182910 4.396218 0.000000 19 H 5.184687 4.398216 5.099941 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964099 0.5632292 0.5347357 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63252 -0.60973 -0.59671 -0.56233 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53175 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32381 Alpha virt. eigenvalues -- -0.03313 -0.01611 0.01398 0.03361 0.03433 Alpha virt. eigenvalues -- 0.08980 0.11232 0.13537 0.13851 0.14948 Alpha virt. eigenvalues -- 0.16351 0.18497 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21034 0.21336 0.21539 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30594 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946322 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946387 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174302 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133052 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133009 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174356 7 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.369109 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369052 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847564 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851639 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851645 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847568 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836008 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836003 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856727 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567729 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576386 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841567 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841576 Mulliken charges: 1 1 C 0.053678 2 C 0.053613 3 C -0.174302 4 C -0.133052 5 C -0.133009 6 C -0.174356 7 C -0.369109 8 C -0.369052 9 H 0.152436 10 H 0.148361 11 H 0.148355 12 H 0.152432 13 H 0.163992 14 H 0.163997 15 S 1.143273 16 O -0.567729 17 O -0.576386 18 H 0.158433 19 H 0.158424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053678 2 C 0.053613 3 C -0.021865 4 C 0.015309 5 C 0.015346 6 C -0.021924 7 C -0.046693 8 C -0.046621 15 S 1.143273 16 O -0.567729 17 O -0.576386 APT charges: 1 1 C 0.053678 2 C 0.053613 3 C -0.174302 4 C -0.133052 5 C -0.133009 6 C -0.174356 7 C -0.369109 8 C -0.369052 9 H 0.152436 10 H 0.148361 11 H 0.148355 12 H 0.152432 13 H 0.163992 14 H 0.163997 15 S 1.143273 16 O -0.567729 17 O -0.576386 18 H 0.158433 19 H 0.158424 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053678 2 C 0.053613 3 C -0.021865 4 C 0.015309 5 C 0.015346 6 C -0.021924 7 C -0.046693 8 C -0.046621 15 S 1.143273 16 O -0.567729 17 O -0.576386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= 0.0084 Z= -0.6505 Tot= 2.5798 N-N= 3.206024274871D+02 E-N=-5.697975519212D+02 KE=-3.403487515798D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.165 -0.022 70.631 -51.868 -0.012 77.914 This type of calculation cannot be archived. A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 14 minutes 23.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 18:20:15 2017.