Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Nov-2017 ****************************************** %chk=H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,recorrect=never,calcall) pm6 geom=connectivity in tegral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.83591 -0.04644 0. C -0.83591 -1.50629 0.00002 C -1.9815 -2.18994 0.58654 C -3.03271 -1.50035 1.09171 C -3.03274 -0.05236 1.09163 C -1.98155 0.63722 0.5864 C 0.30533 0.63685 -0.34547 C 0.3053 -2.18957 -0.34555 H -1.96373 -3.27969 0.58644 H -3.89945 -2.00818 1.51356 H -3.89952 0.45547 1.51339 H -1.96385 1.72697 0.58616 H 0.42172 1.6892 -0.11291 H 0.99767 -1.86866 -1.11806 S 1.63092 -0.77634 1.01569 O 2.94588 -0.77639 0.46475 O 1.242 -0.77626 2.38549 H 0.42173 -3.24192 -0.11302 H 0.99777 0.31598 -1.11795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835913 -0.046440 0.000000 2 6 0 -0.835910 -1.506288 0.000023 3 6 0 -1.981496 -2.189940 0.586536 4 6 0 -3.032706 -1.500349 1.091714 5 6 0 -3.032741 -0.052365 1.091629 6 6 0 -1.981554 0.637220 0.586396 7 6 0 0.305331 0.636849 -0.345465 8 6 0 0.305297 -2.189574 -0.345546 9 1 0 -1.963727 -3.279686 0.586443 10 1 0 -3.899447 -2.008181 1.513556 11 1 0 -3.899520 0.455473 1.513387 12 1 0 -1.963846 1.726968 0.586164 13 1 0 0.421718 1.689198 -0.112907 14 1 0 0.997670 -1.868657 -1.118057 15 16 0 1.630923 -0.776344 1.015694 16 8 0 2.945884 -0.776392 0.464752 17 8 0 1.242003 -0.776264 2.385485 18 1 0 0.421729 -3.241923 -0.113018 19 1 0 0.997768 0.315981 -1.117945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459848 0.000000 3 C 2.500195 1.457307 0.000000 4 C 2.851594 2.453108 1.354911 0.000000 5 C 2.453109 2.851589 2.435049 1.447984 0.000000 6 C 1.457307 2.500192 2.827160 2.435050 1.354910 7 C 1.374288 2.452515 3.753524 4.216111 3.699051 8 C 2.452506 1.374282 2.469453 3.699055 4.216116 9 H 3.474156 2.181926 1.089891 2.136365 3.437092 10 H 3.940117 3.453685 2.137975 1.089534 2.180463 11 H 3.453686 3.940112 3.396480 2.180462 1.089534 12 H 2.181925 3.474154 3.916948 3.437094 2.136365 13 H 2.146351 3.435915 4.616532 4.853593 4.051819 14 H 2.816479 2.177942 3.447360 4.611146 4.942251 15 S 2.765804 2.765804 3.902820 4.720106 4.720135 16 O 3.879538 3.879522 5.127575 6.054811 6.054845 17 O 3.246678 3.246704 3.952928 4.524520 4.524547 18 H 3.435920 2.146360 2.715057 4.051861 4.853640 19 H 2.177966 2.816539 4.249813 4.942304 4.611171 6 7 8 9 10 6 C 0.000000 7 C 2.469455 0.000000 8 C 3.753527 2.826423 0.000000 9 H 3.916947 4.621290 2.684291 0.000000 10 H 3.396481 5.303989 4.600982 2.494649 0.000000 11 H 2.137975 4.600978 5.303998 4.307892 2.463654 12 H 1.089892 2.684298 4.621298 5.006654 4.307893 13 H 2.715032 1.084005 3.887486 5.556010 5.915104 14 H 4.249748 2.711788 1.085883 3.696782 5.561170 15 S 3.902877 2.367924 2.368011 4.401419 5.687731 16 O 5.127645 3.102615 3.102639 5.512311 7.033907 17 O 3.952971 3.214394 3.214560 4.447514 5.358394 18 H 4.616568 3.887474 1.084004 2.486176 4.779166 19 H 3.447366 1.085887 2.711812 4.960263 6.025715 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 4.779122 2.486170 0.000000 14 H 6.025657 4.960188 3.741708 0.000000 15 S 5.687783 4.401526 2.968975 2.479325 0.000000 16 O 7.033966 5.512441 3.575505 2.737492 1.425714 17 O 5.358450 4.447605 3.604627 3.678020 1.423933 18 H 5.915160 5.556051 4.931121 1.796572 2.969044 19 H 5.561187 3.696759 1.796569 2.184638 2.479208 16 17 18 19 16 O 0.000000 17 O 2.567572 0.000000 18 H 3.575475 3.604836 0.000000 19 H 2.737401 3.677862 3.741708 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0053362 0.7011194 0.6546292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7121417607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173917740E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-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=9.00D-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=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=8.40D-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= 34 RMS=7.04D-08 Max=8.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.32D-08 Max=1.59D-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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91015 -0.85897 -0.78218 -0.73674 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52193 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 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 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948785 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125516 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125512 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172172 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 4.412655 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412632 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844514 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 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 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 0.834113 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824298 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659565 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.672886 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.643918 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 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 0.824294 Mulliken charges: 1 1 C 0.051215 2 C 0.051200 3 C -0.172166 4 C -0.125516 5 C -0.125512 6 C -0.172172 7 C -0.412655 8 C -0.412632 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165887 14 H 0.175702 15 S 1.340435 16 O -0.672886 17 O -0.643918 18 H 0.165885 19 H 0.175706 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051215 2 C 0.051200 3 C -0.016680 4 C 0.024711 5 C 0.024715 6 C -0.016686 7 C -0.071062 8 C -0.071045 15 S 1.340435 16 O -0.672886 17 O -0.643918 APT charges: 1 1 C 0.051215 2 C 0.051200 3 C -0.172166 4 C -0.125516 5 C -0.125512 6 C -0.172172 7 C -0.412655 8 C -0.412632 9 H 0.155486 10 H 0.150227 11 H 0.150227 12 H 0.155486 13 H 0.165887 14 H 0.175702 15 S 1.340435 16 O -0.672886 17 O -0.643918 18 H 0.165885 19 H 0.175706 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051215 2 C 0.051200 3 C -0.016680 4 C 0.024711 5 C 0.024715 6 C -0.016686 7 C -0.071062 8 C -0.071045 15 S 1.340435 16 O -0.672886 17 O -0.643918 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2222 Y= -0.0001 Z= -1.9528 Tot= 3.7678 N-N= 3.377121417607D+02 E-N=-6.035231307383D+02 KE=-3.434127136674D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.072 -0.002 83.336 -27.276 0.001 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 -0.000002905 -0.000004184 0.000001947 2 6 -0.000003452 0.000005130 -0.000000491 3 6 0.000001185 0.000000589 -0.000000794 4 6 -0.000000355 0.000000795 0.000000646 5 6 -0.000001755 -0.000000945 0.000000212 6 6 0.000002489 0.000000284 -0.000000666 7 6 0.000002759 -0.000000077 -0.000001099 8 6 0.000004186 0.000000022 0.000002914 9 1 -0.000000137 -0.000000324 -0.000000427 10 1 -0.000000088 -0.000000005 0.000000027 11 1 0.000000088 0.000000008 0.000000026 12 1 0.000000130 -0.000000142 0.000000460 13 1 -0.000000802 0.000000927 -0.000000113 14 1 0.000001348 0.000000858 -0.000003638 15 16 -0.000002689 -0.000001494 0.000005248 16 8 0.000002759 0.000000451 -0.000000532 17 8 0.000000755 -0.000000825 0.000000842 18 1 -0.000001226 -0.000000525 0.000000137 19 1 -0.000002290 -0.000000542 -0.000004697 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005248 RMS 0.000001927 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 -0.701734 0.727112 -0.663474 2 6 0 -0.701731 -0.727138 -0.663450 3 6 0 -1.843966 -1.412910 -0.080196 4 6 0 -2.896784 -0.722812 0.426048 5 6 0 -2.896819 0.722800 0.425963 6 6 0 -1.844023 1.412892 -0.080335 7 6 0 0.453966 1.404509 -0.998212 8 6 0 0.453932 -1.404533 -0.998292 9 1 0 -1.826474 -2.502524 -0.080140 10 1 0 -3.762678 -1.232237 0.847634 11 1 0 -3.762751 1.232231 0.847465 12 1 0 -1.826592 2.502508 -0.080417 13 1 0 0.572244 2.455214 -0.758368 14 1 0 1.125739 -1.095275 -1.794412 15 16 0 1.758996 0.000008 0.341423 16 8 0 3.080199 -0.000041 -0.198917 17 8 0 1.379374 0.000086 1.716047 18 1 0 0.572255 -2.455238 -0.758480 19 1 0 1.125835 1.095302 -1.794306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454250 0.000000 3 C 2.494915 1.454362 0.000000 4 C 2.847381 2.450567 1.356814 0.000000 5 C 2.450568 2.847376 2.434328 1.445612 0.000000 6 C 1.454362 2.494911 2.825802 2.434330 1.356814 7 C 1.380782 2.447778 3.749812 4.216816 3.704154 8 C 2.447770 1.380776 2.474531 3.704158 4.216821 9 H 3.469274 2.181122 1.089754 2.137560 3.435766 10 H 3.935971 3.450782 2.138917 1.089505 2.179378 11 H 3.450783 3.935966 3.396919 2.179377 1.089506 12 H 2.181121 3.469272 3.915456 3.435768 2.137561 13 H 2.149038 3.429196 4.610897 4.851478 4.054417 14 H 2.817760 2.180423 3.443628 4.609757 4.941298 15 S 2.755665 2.755665 3.892998 4.712315 4.712344 16 O 3.879121 3.879105 5.124226 6.052875 6.052909 17 O 3.243716 3.243742 3.951324 4.524622 4.524649 18 H 3.429202 2.149047 2.717470 4.054459 4.851526 19 H 2.180448 2.817822 4.248413 4.941353 4.609782 6 7 8 9 10 6 C 0.000000 7 C 2.474534 0.000000 8 C 3.749816 2.809041 0.000000 9 H 3.915455 4.616077 2.692367 0.000000 10 H 3.396921 5.304683 4.606184 2.494650 0.000000 11 H 2.138917 4.606181 5.304692 4.307901 2.464468 12 H 1.089755 2.692377 4.616086 5.005032 4.307903 13 H 2.717445 1.084203 3.869006 5.549145 5.913382 14 H 4.248346 2.708160 1.086633 3.692511 5.558397 15 S 3.893054 2.338877 2.338966 4.392718 5.680102 16 O 5.124295 3.083623 3.083646 5.509262 7.031254 17 O 3.951366 3.193114 3.193279 4.445987 5.358494 18 H 4.610934 3.868994 1.084201 2.493248 4.781943 19 H 3.443633 1.086638 2.708185 4.959722 6.024520 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.781900 2.493244 0.000000 14 H 6.024460 4.959644 3.739748 0.000000 15 S 5.680153 4.392823 2.940401 2.482428 0.000000 16 O 7.031313 5.509390 3.554026 2.750465 1.427426 17 O 5.358550 4.446078 3.577966 3.686118 1.426080 18 H 5.913439 5.549187 4.910452 1.796942 2.940472 19 H 5.558414 3.692487 1.796939 2.190577 2.482318 16 17 18 19 16 O 0.000000 17 O 2.561229 0.000000 18 H 3.553996 3.578176 0.000000 19 H 2.750378 3.685967 3.739749 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0207916 0.7029729 0.6560823 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0030259939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.257753 1.467090 -1.257211 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369867386854E-02 A.U. after 17 cycles NFock= 16 Conv=0.21D-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=1.66D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=3.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=7.17D-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=2.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=1.07D-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=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.63D-08 Max=8.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.60D-08 Max=2.49D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=4.06D-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 -0.001051286 -0.000976985 0.000640588 2 6 -0.001051848 0.000977895 0.000638249 3 6 0.000524474 0.000140139 -0.000494256 4 6 -0.000231560 0.000528298 -0.000002235 5 6 -0.000232878 -0.000528407 -0.000002613 6 6 0.000525968 -0.000139294 -0.000493975 7 6 0.003559015 -0.002005437 0.002774311 8 6 0.003560323 0.002005164 0.002778460 9 1 0.000018098 0.000016333 -0.000015987 10 1 0.000014890 -0.000004641 -0.000004455 11 1 0.000015077 0.000004653 -0.000004455 12 1 0.000018394 -0.000016797 -0.000015065 13 1 0.000220650 -0.000201918 0.000294472 14 1 -0.000362279 -0.000211447 -0.000131688 15 16 -0.005033475 -0.000001135 -0.005391964 16 8 -0.000664444 0.000000539 0.000506883 17 8 0.000316658 -0.000001063 -0.001238177 18 1 0.000220222 0.000202292 0.000294703 19 1 -0.000366000 0.000211813 -0.000132796 ------------------------------------------------------------------- Cartesian Forces: Max 0.005391964 RMS 0.001407824 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 = 0.000004821 at pt 43 Maximum DWI gradient std dev = 0.055043366 at pt 41 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.24425 # 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 -0.704706 0.723790 -0.661219 2 6 0 -0.704702 -0.723814 -0.661201 3 6 0 -1.842498 -1.412152 -0.081907 4 6 0 -2.897399 -0.721192 0.425880 5 6 0 -2.897435 0.721181 0.425795 6 6 0 -1.842552 1.412135 -0.082036 7 6 0 0.467083 1.395668 -0.986024 8 6 0 0.467059 -1.395691 -0.986085 9 1 0 -1.825498 -2.501600 -0.081102 10 1 0 -3.762017 -1.232685 0.847463 11 1 0 -3.762092 1.232680 0.847293 12 1 0 -1.825605 2.501585 -0.081349 13 1 0 0.584124 2.445646 -0.741741 14 1 0 1.114910 -1.100710 -1.807497 15 16 0 1.751052 0.000007 0.332902 16 8 0 3.078199 -0.000039 -0.197311 17 8 0 1.380405 0.000082 1.712300 18 1 0 0.584124 -2.445672 -0.741835 19 1 0 1.114950 1.100730 -1.807444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447604 0.000000 3 C 2.488457 1.450507 0.000000 4 C 2.842122 2.447380 1.359444 0.000000 5 C 2.447380 2.842121 2.433467 1.442374 0.000000 6 C 1.450505 2.488456 2.824287 2.433469 1.359445 7 C 1.389248 2.443521 3.746391 4.218331 3.710546 8 C 2.443517 1.389242 2.480294 3.710548 4.218338 9 H 3.463503 2.180189 1.089582 2.139124 3.433994 10 H 3.930785 3.447056 2.140209 1.089460 2.177820 11 H 3.447054 3.930783 3.397556 2.177820 1.089460 12 H 2.180187 3.463502 3.913773 3.433994 2.139124 13 H 2.152290 3.422431 4.605049 4.849041 4.056867 14 H 2.820240 2.183353 3.438156 4.607670 4.940222 15 S 2.746431 2.746431 3.883279 4.704983 4.705013 16 O 3.879370 3.879354 5.120609 6.051132 6.051167 17 O 3.241146 3.241173 3.949770 4.524900 4.524930 18 H 3.422437 2.152294 2.718853 4.056894 4.849079 19 H 2.183360 2.820277 4.247181 4.940251 4.607672 6 7 8 9 10 6 C 0.000000 7 C 2.480298 0.000000 8 C 3.746398 2.791360 0.000000 9 H 3.913773 4.611238 2.701453 0.000000 10 H 3.397557 5.306148 4.612326 2.494491 0.000000 11 H 2.140208 4.612325 5.306159 4.307802 2.465365 12 H 1.089582 2.701464 4.611249 5.003185 4.307802 13 H 2.718843 1.084355 3.850881 5.542379 5.911398 14 H 4.247138 2.706732 1.086942 3.686317 5.554336 15 S 3.883332 2.309981 2.310052 4.384193 5.672586 16 O 5.120675 3.063983 3.063995 5.506139 7.028480 17 O 3.949808 3.172187 3.172328 4.444381 5.358373 18 H 4.605080 3.850873 1.084353 2.499195 4.783947 19 H 3.438141 1.086945 2.706753 4.960169 6.023136 11 12 13 14 15 11 H 0.000000 12 H 2.494490 0.000000 13 H 4.783922 2.499207 0.000000 14 H 6.023102 4.960115 3.740883 0.000000 15 S 5.672639 4.384287 2.915087 2.489490 0.000000 16 O 7.028540 5.506257 3.535278 2.767432 1.429142 17 O 5.358433 4.444456 3.554878 3.697458 1.428326 18 H 5.911445 5.542417 4.891318 1.796189 2.915155 19 H 5.554329 3.686279 1.796190 2.201440 2.489438 16 17 18 19 16 O 0.000000 17 O 2.555214 0.000000 18 H 3.535257 3.555075 0.000000 19 H 2.767412 3.697362 3.740891 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0360582 0.7046780 0.6574943 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2771843325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.000056 0.000000 0.000046 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263265995312E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-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= 40 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.33D-09 Max=3.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002112025 -0.001978964 0.001450284 2 6 -0.002111826 0.001979278 0.001450084 3 6 0.001058564 0.000386273 -0.001122430 4 6 -0.000485335 0.001131504 -0.000036472 5 6 -0.000485388 -0.001131406 -0.000035914 6 6 0.001059340 -0.000386000 -0.001120336 7 6 0.008010233 -0.004971108 0.006706741 8 6 0.008011031 0.004970807 0.006710652 9 1 0.000045957 0.000042779 -0.000039393 10 1 0.000036052 -0.000017618 -0.000004050 11 1 0.000036051 0.000017616 -0.000004012 12 1 0.000046118 -0.000042761 -0.000038997 13 1 0.000537387 -0.000454271 0.000726433 14 1 -0.000714843 -0.000393083 -0.000448217 15 16 -0.011931989 0.000000235 -0.012782079 16 8 -0.001571920 0.000000536 0.001179297 17 8 0.000750948 -0.000001238 -0.002870260 18 1 0.000537340 0.000454221 0.000726819 19 1 -0.000715693 0.000393200 -0.000448150 ------------------------------------------------------------------- Cartesian Forces: Max 0.012782079 RMS 0.003295498 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 = 0.000005577 at pt 69 Maximum DWI gradient std dev = 0.025378904 at pt 21 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24421 NET REACTION COORDINATE UP TO THIS POINT = 0.48847 # 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 -0.708111 0.720430 -0.658725 2 6 0 -0.708107 -0.720453 -0.658708 3 6 0 -1.840852 -1.411419 -0.083812 4 6 0 -2.898159 -0.719313 0.425773 5 6 0 -2.898196 0.719302 0.425690 6 6 0 -1.840905 1.411403 -0.083938 7 6 0 0.480626 1.386903 -0.974065 8 6 0 0.480602 -1.386926 -0.974121 9 1 0 -1.824553 -2.500690 -0.081885 10 1 0 -3.761261 -1.233151 0.847470 11 1 0 -3.761336 1.233145 0.847300 12 1 0 -1.824657 2.500675 -0.082127 13 1 0 0.595017 2.436613 -0.726659 14 1 0 1.102825 -1.107491 -1.820769 15 16 0 1.743287 0.000007 0.324579 16 8 0 3.076159 -0.000038 -0.195801 17 8 0 1.381363 0.000081 1.708620 18 1 0 0.595016 -2.436639 -0.726748 19 1 0 1.102858 1.107511 -1.820722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440883 0.000000 3 C 2.481614 1.446047 0.000000 4 C 2.836426 2.443856 1.362566 0.000000 5 C 2.443855 2.836424 2.432600 1.438616 0.000000 6 C 1.446045 2.481613 2.822823 2.432601 1.362567 7 C 1.398828 2.439976 3.743316 4.220413 3.717719 8 C 2.439972 1.398821 2.486444 3.717720 4.220420 9 H 3.457572 2.179087 1.089395 2.140947 3.432010 10 H 3.925153 3.442845 2.141736 1.089404 2.175972 11 H 3.442843 3.925151 3.398374 2.175971 1.089404 12 H 2.179085 3.457571 3.912129 3.432011 2.140947 13 H 2.155931 3.416111 4.599355 4.846674 4.059507 14 H 2.823319 2.186243 3.431418 4.604944 4.938817 15 S 2.737745 2.737744 3.873623 4.697945 4.697975 16 O 3.879957 3.879941 5.116789 6.049478 6.049513 17 O 3.238692 3.238718 3.948141 4.525212 4.525242 18 H 3.416117 2.155935 2.719908 4.059531 4.846711 19 H 2.186247 2.823353 4.245857 4.938843 4.604943 6 7 8 9 10 6 C 0.000000 7 C 2.486449 0.000000 8 C 3.743323 2.773829 0.000000 9 H 3.912128 4.606866 2.711143 0.000000 10 H 3.398375 5.308132 4.619009 2.494233 0.000000 11 H 2.141736 4.619009 5.308143 4.307672 2.466296 12 H 1.089395 2.711156 4.606877 5.001366 4.307673 13 H 2.719901 1.084521 3.833246 5.535975 5.909501 14 H 4.245816 2.706665 1.087225 3.678894 5.549290 15 S 3.873675 2.281287 2.281354 4.375863 5.665169 16 O 5.116854 3.044025 3.044036 5.503018 7.025616 17 O 3.948178 3.151413 3.151549 4.442709 5.358080 18 H 4.599386 3.833240 1.084519 2.504848 4.785781 19 H 3.431401 1.087226 2.706687 4.961089 6.021428 11 12 13 14 15 11 H 0.000000 12 H 2.494232 0.000000 13 H 4.785759 2.504864 0.000000 14 H 6.021397 4.961037 3.743743 0.000000 15 S 5.665221 4.375954 2.891483 2.497851 0.000000 16 O 7.025676 5.503134 3.517832 2.785860 1.430854 17 O 5.358141 4.442782 3.533499 3.709567 1.430579 18 H 5.909547 5.536012 4.873252 1.794822 2.891549 19 H 5.549280 3.678853 1.794822 2.215002 2.497806 16 17 18 19 16 O 0.000000 17 O 2.549343 0.000000 18 H 3.517811 3.533690 0.000000 19 H 2.785848 3.709478 3.743753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511782 0.7063112 0.6588594 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5415106272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.000010 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.604192158164E-03 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.22D-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= 40 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 -0.003437582 -0.003030888 0.002541163 2 6 -0.003437414 0.003031211 0.002541341 3 6 0.001729886 0.000672086 -0.001967060 4 6 -0.000843890 0.001957021 -0.000063856 5 6 -0.000843651 -0.001956895 -0.000063116 6 6 0.001730801 -0.000671914 -0.001964969 7 6 0.013406752 -0.008537014 0.011350723 8 6 0.013407804 0.008536674 0.011354213 9 1 0.000077724 0.000073274 -0.000057684 10 1 0.000066591 -0.000036157 0.000006925 11 1 0.000066612 0.000036162 0.000007005 12 1 0.000077906 -0.000073255 -0.000057279 13 1 0.000860395 -0.000736340 0.001166020 14 1 -0.001154808 -0.000665053 -0.000859434 15 16 -0.019870860 0.000000588 -0.021313213 16 8 -0.002722600 0.000000620 0.001880435 17 8 0.001181096 -0.000001504 -0.004807768 18 1 0.000860414 0.000736315 0.001166357 19 1 -0.001155177 0.000665068 -0.000859804 ------------------------------------------------------------------- Cartesian Forces: Max 0.021313213 RMS 0.005519627 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 = 0.000003315 at pt 70 Maximum DWI gradient std dev = 0.010975299 at pt 15 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.73272 # 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 -0.711646 0.717324 -0.656031 2 6 0 -0.711642 -0.717347 -0.656014 3 6 0 -1.839107 -1.410722 -0.085867 4 6 0 -2.899027 -0.717272 0.425694 5 6 0 -2.899063 0.717261 0.425611 6 6 0 -1.839159 1.410707 -0.085992 7 6 0 0.494385 1.378098 -0.962207 8 6 0 0.494362 -1.378122 -0.962260 9 1 0 -1.823650 -2.499816 -0.082534 10 1 0 -3.760423 -1.233648 0.847624 11 1 0 -3.760497 1.233642 0.847455 12 1 0 -1.823752 2.499801 -0.082771 13 1 0 0.605349 2.427866 -0.712557 14 1 0 1.090014 -1.115214 -1.833490 15 16 0 1.735631 0.000007 0.316359 16 8 0 3.074021 -0.000038 -0.194391 17 8 0 1.382236 0.000080 1.704896 18 1 0 0.605349 -2.427893 -0.712642 19 1 0 1.090044 1.115236 -1.833448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434671 0.000000 3 C 2.474841 1.441185 0.000000 4 C 2.830694 2.440234 1.366015 0.000000 5 C 2.440233 2.830693 2.431755 1.434534 0.000000 6 C 1.441183 2.474839 2.821429 2.431756 1.366016 7 C 1.408856 2.437036 3.740411 4.222805 3.725349 8 C 2.437032 1.408849 2.492830 3.725349 4.222813 9 H 3.451875 2.177759 1.089208 2.142940 3.429914 10 H 3.919478 3.438395 2.143412 1.089345 2.173956 11 H 3.438393 3.919476 3.399338 2.173955 1.089345 12 H 2.177758 3.451874 3.910555 3.429914 2.142940 13 H 2.159543 3.410283 4.593786 4.844395 4.062327 14 H 2.826763 2.188770 3.423633 4.601599 4.937027 15 S 2.729332 2.729331 3.864026 4.691108 4.691138 16 O 3.880592 3.880576 5.112791 6.047828 6.047863 17 O 3.236164 3.236189 3.946421 4.525501 4.525531 18 H 3.410289 2.159546 2.720818 4.062349 4.844432 19 H 2.188774 2.826797 4.244340 4.937053 4.601597 6 7 8 9 10 6 C 0.000000 7 C 2.492838 0.000000 8 C 3.740418 2.756220 0.000000 9 H 3.910554 4.602752 2.721267 0.000000 10 H 3.399339 5.310376 4.625986 2.493885 0.000000 11 H 2.143412 4.625988 5.310387 4.307547 2.467290 12 H 1.089208 2.721283 4.602764 4.999617 4.307548 13 H 2.720812 1.084735 3.815785 5.529830 5.907691 14 H 4.244300 2.707493 1.087642 3.670478 5.543387 15 S 3.864076 2.252678 2.252744 4.367690 5.657805 16 O 5.112855 3.023793 3.023802 5.499871 7.022621 17 O 3.946458 3.130599 3.130731 4.440956 5.357605 18 H 4.593817 3.815778 1.084733 2.510428 4.787548 19 H 3.423614 1.087644 2.707515 4.962248 6.019337 11 12 13 14 15 11 H 0.000000 12 H 2.493885 0.000000 13 H 4.787528 2.510446 0.000000 14 H 6.019307 4.962196 3.747641 0.000000 15 S 5.657857 4.367778 2.868921 2.506470 0.000000 16 O 7.022681 5.499985 3.501079 2.804736 1.432534 17 O 5.357665 4.441026 3.513086 3.721485 1.432803 18 H 5.907737 5.529868 4.855759 1.792854 2.868986 19 H 5.543375 3.670436 1.792854 2.230450 2.506429 16 17 18 19 16 O 0.000000 17 O 2.543507 0.000000 18 H 3.501058 3.513274 0.000000 19 H 2.804729 3.721401 3.747652 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0662985 0.7079158 0.6601951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8032550448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247263275617E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-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=3.58D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.56D-08 Max=8.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=1.51D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004657354 -0.003724488 0.003775041 2 6 -0.004657235 0.003724799 0.003775482 3 6 0.002409907 0.000908939 -0.002889009 4 6 -0.001251022 0.002833105 -0.000105377 5 6 -0.001250628 -0.002832963 -0.000104509 6 6 0.002410967 -0.000908822 -0.002886946 7 6 0.018866966 -0.012203910 0.016061576 8 6 0.018868054 0.012203553 0.016065199 9 1 0.000104417 0.000098955 -0.000068807 10 1 0.000101071 -0.000058363 0.000024719 11 1 0.000101118 0.000058381 0.000024834 12 1 0.000104627 -0.000098938 -0.000068368 13 1 0.001176205 -0.001012789 0.001579302 14 1 -0.001602126 -0.000977275 -0.001204000 15 16 -0.027756954 0.000000783 -0.029898652 16 8 -0.004045128 0.000000708 0.002484664 17 8 0.001503326 -0.000001777 -0.006940403 18 1 0.001176253 0.001012759 0.001579626 19 1 -0.001602462 0.000977341 -0.001204370 ------------------------------------------------------------------- Cartesian Forces: Max 0.029898652 RMS 0.007759383 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 = 0.000002990 at pt 13 Maximum DWI gradient std dev = 0.007485209 at pt 12 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 0.97699 # 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 -0.715025 0.714691 -0.653176 2 6 0 -0.715021 -0.714713 -0.653158 3 6 0 -1.837350 -1.410079 -0.088018 4 6 0 -2.899957 -0.715175 0.425601 5 6 0 -2.899992 0.715164 0.425519 6 6 0 -1.837401 1.410063 -0.088141 7 6 0 0.508179 1.369155 -0.950311 8 6 0 0.508157 -1.369179 -0.950362 9 1 0 -1.822808 -2.499003 -0.083084 10 1 0 -3.759523 -1.234189 0.847884 11 1 0 -3.759597 1.234184 0.847717 12 1 0 -1.822908 2.498988 -0.083317 13 1 0 0.615538 2.419185 -0.698883 14 1 0 1.076976 -1.123526 -1.845032 15 16 0 1.728017 0.000007 0.308135 16 8 0 3.071734 -0.000037 -0.193073 17 8 0 1.383012 0.000079 1.701011 18 1 0 0.615538 -2.419212 -0.698965 19 1 0 1.077003 1.123547 -1.844992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429404 0.000000 3 C 2.468534 1.436154 0.000000 4 C 2.825279 2.436733 1.369609 0.000000 5 C 2.436732 2.825278 2.430965 1.430339 0.000000 6 C 1.436152 2.468533 2.820142 2.430966 1.369610 7 C 1.418746 2.434548 3.737539 4.225276 3.733128 8 C 2.434545 1.418739 2.499342 3.733127 4.225283 9 H 3.446740 2.176205 1.089032 2.145006 3.427809 10 H 3.914113 3.433945 2.145134 1.089290 2.171903 11 H 3.433944 3.914111 3.400406 2.171903 1.089290 12 H 2.176203 3.446739 3.909097 3.427809 2.145006 13 H 2.162819 3.404966 4.588363 4.842249 4.065331 14 H 2.830341 2.190649 3.415040 4.597664 4.934821 15 S 2.720909 2.720909 3.854493 4.684380 4.684410 16 O 3.880990 3.880974 5.108655 6.046096 6.046130 17 O 3.233361 3.233386 3.944604 4.525713 4.525744 18 H 3.404973 2.162823 2.721813 4.065353 4.842286 19 H 2.190652 2.830375 4.242602 4.934846 4.597661 6 7 8 9 10 6 C 0.000000 7 C 2.499351 0.000000 8 C 3.737546 2.738334 0.000000 9 H 3.909096 4.598720 2.731680 0.000000 10 H 3.400407 5.312644 4.633034 2.493456 0.000000 11 H 2.145135 4.633037 5.312656 4.307461 2.468372 12 H 1.089032 2.731697 4.598733 4.997991 4.307461 13 H 2.721808 1.085037 3.798220 5.523885 5.905996 14 H 4.242561 2.708784 1.088271 3.661304 5.536765 15 S 3.854542 2.224018 2.224082 4.359640 5.650457 16 O 5.108718 3.003317 3.003325 5.496678 7.019459 17 O 3.944640 3.109535 3.109665 4.439109 5.356950 18 H 4.588394 3.798213 1.085035 2.516189 4.789382 19 H 3.415021 1.088273 2.708807 4.963476 6.016850 11 12 13 14 15 11 H 0.000000 12 H 2.493455 0.000000 13 H 4.789363 2.516209 0.000000 14 H 6.016820 4.963423 3.751983 0.000000 15 S 5.650508 4.359726 2.846773 2.514420 0.000000 16 O 7.019518 5.496790 3.484449 2.823164 1.434150 17 O 5.357010 4.439178 3.492933 3.732367 1.434967 18 H 5.906042 5.523924 4.838397 1.790306 2.846837 19 H 5.536752 3.661260 1.790306 2.247073 2.514383 16 17 18 19 16 O 0.000000 17 O 2.537584 0.000000 18 H 3.484427 3.493118 0.000000 19 H 2.823160 3.732286 3.751996 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815751 0.7095342 0.6615178 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0692158976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652381411373E-02 A.U. after 15 cycles NFock= 14 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=1.42D-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=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.86D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.54D-04 Max=6.49D-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=7.76D-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=5.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.81D-08 Max=8.81D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005339248 -0.003809832 0.004956136 2 6 -0.005339184 0.003810136 0.004956775 3 6 0.002925059 0.001034285 -0.003705549 4 6 -0.001614550 0.003531394 -0.000191769 5 6 -0.001614023 -0.003531232 -0.000190809 6 6 0.002926232 -0.001034212 -0.003703523 7 6 0.023438496 -0.015516048 0.020260534 8 6 0.023439765 0.015515811 0.020264418 9 1 0.000119121 0.000112778 -0.000074437 10 1 0.000132660 -0.000081167 0.000043194 11 1 0.000132731 0.000081198 0.000043338 12 1 0.000119354 -0.000112761 -0.000073968 13 1 0.001471419 -0.001260361 0.001947579 14 1 -0.001951920 -0.001255908 -0.001365172 15 16 -0.034595003 0.000000820 -0.037540096 16 8 -0.005422130 0.000000787 0.002907816 17 8 0.001651955 -0.000002034 -0.009116853 18 1 0.001471495 0.001260339 0.001947898 19 1 -0.001952228 0.001256007 -0.001365512 ------------------------------------------------------------------- Cartesian Forces: Max 0.037540096 RMS 0.009708930 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 = 0.000005116 at pt 27 Maximum DWI gradient std dev = 0.005916345 at pt 24 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22127 # 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 -0.718043 0.712616 -0.650184 2 6 0 -0.718038 -0.712639 -0.650166 3 6 0 -1.835653 -1.409509 -0.090214 4 6 0 -2.900912 -0.713112 0.425464 5 6 0 -2.900948 0.713101 0.425382 6 6 0 -1.835704 1.409493 -0.090336 7 6 0 0.521869 1.360023 -0.938286 8 6 0 0.521848 -1.360047 -0.938334 9 1 0 -1.822050 -2.498277 -0.083572 10 1 0 -3.758586 -1.234778 0.848209 11 1 0 -3.758660 1.234773 0.848042 12 1 0 -1.822149 2.498262 -0.083803 13 1 0 0.625881 2.410422 -0.685227 14 1 0 1.064162 -1.132120 -1.854928 15 16 0 1.720398 0.000007 0.299835 16 8 0 3.069263 -0.000037 -0.191838 17 8 0 1.383685 0.000078 1.696879 18 1 0 0.625882 -2.410449 -0.685308 19 1 0 1.064187 1.132143 -1.854891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425255 0.000000 3 C 2.462932 1.431167 0.000000 4 C 2.820397 2.433499 1.373197 0.000000 5 C 2.433499 2.820395 2.430260 1.426212 0.000000 6 C 1.431165 2.462931 2.819002 2.430261 1.373197 7 C 1.428117 2.432346 3.734628 4.227663 3.740825 8 C 2.432343 1.428110 2.505907 3.740824 4.227670 9 H 3.442341 2.174482 1.088873 2.147062 3.425784 10 H 3.909275 3.429677 2.146820 1.089245 2.169922 11 H 3.429676 3.909273 3.401544 2.169921 1.089245 12 H 2.174481 3.442341 3.907799 3.425785 2.147062 13 H 2.165618 3.400125 4.583128 4.840286 4.068522 14 H 2.833852 2.191724 3.405890 4.593209 4.932215 15 S 2.712257 2.712256 3.845045 4.677695 4.677723 16 O 3.880932 3.880917 5.104424 6.044215 6.044249 17 O 3.230120 3.230143 3.942686 4.525805 4.525835 18 H 3.400133 2.165621 2.723082 4.068543 4.840322 19 H 2.191727 2.833886 4.240655 4.932241 4.593205 6 7 8 9 10 6 C 0.000000 7 C 2.505916 0.000000 8 C 3.734636 2.720070 0.000000 9 H 3.907799 4.594667 2.742270 0.000000 10 H 3.401546 5.314777 4.639994 2.492953 0.000000 11 H 2.146821 4.639998 5.314789 4.307438 2.469552 12 H 1.088873 2.742289 4.594681 4.996539 4.307438 13 H 2.723078 1.085447 3.780386 5.518122 5.904444 14 H 4.240614 2.710183 1.089128 3.651617 5.529592 15 S 3.845093 2.195235 2.195298 4.351708 5.643108 16 O 5.104486 2.982643 2.982651 5.493438 7.016110 17 O 3.942721 3.088085 3.088212 4.437175 5.356124 18 H 4.583159 3.780380 1.085444 2.522335 4.791392 19 H 3.405869 1.089130 2.710206 4.964663 6.014001 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.791373 2.522356 0.000000 14 H 6.013970 4.964610 3.756314 0.000000 15 S 5.643159 4.351792 2.824608 2.520985 0.000000 16 O 7.016169 5.493549 3.467543 2.840407 1.435681 17 O 5.356184 4.437243 3.472528 3.741564 1.437048 18 H 5.904491 5.518161 4.820870 1.787239 2.824671 19 H 5.529578 3.651571 1.787239 2.264263 2.520950 16 17 18 19 16 O 0.000000 17 O 2.531487 0.000000 18 H 3.467521 3.472710 0.000000 19 H 2.840406 3.741486 3.756327 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0971270 0.7111968 0.6628393 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3442991983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113632405287E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.59D-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=9.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.91D-08 Max=8.48D-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=2.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005336884 -0.003362893 0.005968803 2 6 -0.005336860 0.003363183 0.005969578 3 6 0.003193842 0.001030002 -0.004308205 4 6 -0.001876075 0.003933226 -0.000337765 5 6 -0.001875445 -0.003933039 -0.000336743 6 6 0.003195103 -0.001029970 -0.004306228 7 6 0.026666748 -0.018202138 0.023651132 8 6 0.026668312 0.018202163 0.023655360 9 1 0.000119960 0.000113040 -0.000077835 10 1 0.000156612 -0.000101726 0.000057185 11 1 0.000156708 0.000101766 0.000057351 12 1 0.000120212 -0.000113019 -0.000077346 13 1 0.001733891 -0.001466013 0.002263045 14 1 -0.002147414 -0.001457218 -0.001319389 15 16 -0.039895170 0.000000727 -0.043722626 16 8 -0.006744506 0.000000847 0.003125781 17 8 0.001614646 -0.000002265 -0.011205772 18 1 0.001733999 0.001466007 0.002263364 19 1 -0.002147679 0.001457320 -0.001319692 ------------------------------------------------------------------- Cartesian Forces: Max 0.043722626 RMS 0.011221040 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 = 0.000005481 at pt 28 Maximum DWI gradient std dev = 0.004696937 at pt 24 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46554 # 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 -0.720582 0.711085 -0.647062 2 6 0 -0.720578 -0.711107 -0.647043 3 6 0 -1.834062 -1.409029 -0.092415 4 6 0 -2.901868 -0.711144 0.425256 5 6 0 -2.901903 0.711133 0.425174 6 6 0 -1.834112 1.409013 -0.092536 7 6 0 0.535358 1.350707 -0.926087 8 6 0 0.535338 -1.350731 -0.926134 9 1 0 -1.821397 -2.497657 -0.084032 10 1 0 -3.757634 -1.235412 0.848560 11 1 0 -3.757707 1.235407 0.848394 12 1 0 -1.821495 2.497643 -0.084259 13 1 0 0.636543 2.401508 -0.671336 14 1 0 1.051944 -1.140774 -1.862903 15 16 0 1.712757 0.000008 0.291419 16 8 0 3.066588 -0.000037 -0.190690 17 8 0 1.384243 0.000077 1.692446 18 1 0 0.636545 -2.401535 -0.671414 19 1 0 1.051968 1.140797 -1.862867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422191 0.000000 3 C 2.458120 1.426378 0.000000 4 C 2.816133 2.430607 1.376675 0.000000 5 C 2.430607 2.816131 2.429665 1.422278 0.000000 6 C 1.426377 2.458118 2.818042 2.429666 1.376676 7 C 1.436788 2.430292 3.731662 4.229880 3.748297 8 C 2.430288 1.436780 2.512478 3.748294 4.229887 9 H 3.438724 2.172682 1.088734 2.149051 3.423904 10 H 3.905050 3.425702 2.148420 1.089210 2.168080 11 H 3.425701 3.905048 3.402730 2.168080 1.089210 12 H 2.172681 3.438723 3.906700 3.423905 2.149051 13 H 2.167928 3.395694 4.578126 4.838540 4.071892 14 H 2.837164 2.191977 3.396413 4.588342 4.929276 15 S 2.703242 2.703241 3.835705 4.671018 4.671046 16 O 3.880287 3.880271 5.100126 6.042146 6.042179 17 O 3.226316 3.226339 3.940659 4.525743 4.525773 18 H 3.395702 2.167931 2.724740 4.071913 4.838577 19 H 2.191979 2.837198 4.238547 4.929301 4.588337 6 7 8 9 10 6 C 0.000000 7 C 2.512488 0.000000 8 C 3.731671 2.701438 0.000000 9 H 3.906700 4.590562 2.752958 0.000000 10 H 3.402732 5.316688 4.646768 2.492389 0.000000 11 H 2.148420 4.646772 5.316700 4.307491 2.470819 12 H 1.088734 2.752979 4.590576 4.995300 4.307492 13 H 2.724737 1.085965 3.762242 5.512551 5.903056 14 H 4.238506 2.711450 1.090183 3.641649 5.522050 15 S 3.835752 2.166328 2.166390 4.343908 5.635765 16 O 5.100188 2.961831 2.961837 5.490162 7.012574 17 O 3.940694 3.066190 3.066314 4.435164 5.355136 18 H 4.578157 3.762236 1.085963 2.528980 4.793639 19 H 3.396391 1.090186 2.711473 4.965766 6.010864 11 12 13 14 15 11 H 0.000000 12 H 2.492389 0.000000 13 H 4.793622 2.529002 0.000000 14 H 6.010833 4.965712 3.760339 0.000000 15 S 5.635815 4.343990 2.802202 2.525699 0.000000 16 O 7.012633 5.490271 3.450153 2.855935 1.437111 17 O 5.355195 4.435230 3.451577 3.748662 1.439026 18 H 5.903103 5.512591 4.803043 1.783738 2.802265 19 H 5.522035 3.641602 1.783737 2.281570 2.525667 16 17 18 19 16 O 0.000000 17 O 2.525170 0.000000 18 H 3.450130 3.451757 0.000000 19 H 2.855936 3.748586 3.760353 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130226 0.7129214 0.6641651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6313075070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167723286057E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.94D-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 -0.004758826 -0.002624083 0.006791562 2 6 -0.004758836 0.002624365 0.006792436 3 6 0.003234165 0.000912963 -0.004677121 4 6 -0.002022819 0.004040745 -0.000540458 5 6 -0.002022101 -0.004040538 -0.000539404 6 6 0.003235494 -0.000912964 -0.004675197 7 6 0.028555574 -0.020159247 0.026179351 8 6 0.028557503 0.020159628 0.026183954 9 1 0.000109013 0.000101929 -0.000081966 10 1 0.000171421 -0.000118017 0.000063726 11 1 0.000171531 0.000118069 0.000063910 12 1 0.000109278 -0.000101911 -0.000081468 13 1 0.001953763 -0.001622925 0.002524411 14 1 -0.002184293 -0.001573385 -0.001109475 15 16 -0.043594526 0.000000521 -0.048340416 16 8 -0.007935158 0.000000891 0.003147620 17 8 0.001409425 -0.000002469 -0.013116475 18 1 0.001953910 0.001622948 0.002524752 19 1 -0.002184519 0.001573481 -0.001109741 ------------------------------------------------------------------- Cartesian Forces: Max 0.048340416 RMS 0.012283729 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 = 0.000004985 at pt 29 Maximum DWI gradient std dev = 0.003790641 at pt 47 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.70981 # 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 -0.722593 0.710028 -0.643805 2 6 0 -0.722589 -0.710050 -0.643786 3 6 0 -1.832596 -1.408652 -0.094595 4 6 0 -2.902805 -0.709311 0.424957 5 6 0 -2.902840 0.709301 0.424876 6 6 0 -1.832646 1.408637 -0.094716 7 6 0 0.548583 1.341249 -0.913699 8 6 0 0.548564 -1.341273 -0.913744 9 1 0 -1.820865 -2.497157 -0.084492 10 1 0 -3.756687 -1.236079 0.848901 11 1 0 -3.756759 1.236075 0.848737 12 1 0 -1.820960 2.497143 -0.084717 13 1 0 0.647592 2.392434 -0.657052 14 1 0 1.040613 -1.149337 -1.868834 15 16 0 1.705095 0.000008 0.282874 16 8 0 3.063704 -0.000037 -0.189637 17 8 0 1.384670 0.000077 1.687677 18 1 0 0.647595 -2.392461 -0.657129 19 1 0 1.040635 1.149360 -1.868800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420078 0.000000 3 C 2.454088 1.421890 0.000000 4 C 2.812490 2.428077 1.379986 0.000000 5 C 2.428077 2.812488 2.429197 1.418612 0.000000 6 C 1.421889 2.454086 2.817289 2.429198 1.379986 7 C 1.444704 2.428283 3.728660 4.231888 3.755458 8 C 2.428280 1.444696 2.519021 3.755455 4.231896 9 H 3.435851 2.170892 1.088615 2.150936 3.422207 10 H 3.901440 3.422072 2.149905 1.089187 2.166416 11 H 3.422071 3.901438 3.403948 2.166415 1.089187 12 H 2.170891 3.435850 3.905825 3.422207 2.150937 13 H 2.169810 3.391605 4.573396 4.837033 4.075424 14 H 2.840216 2.191482 3.386812 4.583191 4.926099 15 S 2.693795 2.693794 3.826495 4.664340 4.664368 16 O 3.878982 3.878966 5.095781 6.039869 6.039903 17 O 3.221862 3.221884 3.938504 4.525498 4.525528 18 H 3.391612 2.169813 2.726843 4.075444 4.837070 19 H 2.191483 2.840251 4.236354 4.926125 4.583187 6 7 8 9 10 6 C 0.000000 7 C 2.519033 0.000000 8 C 3.728668 2.682522 0.000000 9 H 3.905825 4.586418 2.763679 0.000000 10 H 3.403950 5.318339 4.653297 2.491776 0.000000 11 H 2.149906 4.653302 5.318352 4.307624 2.472154 12 H 1.088615 2.763700 4.586433 4.994300 4.307625 13 H 2.726841 1.086582 3.743830 5.507196 5.901838 14 H 4.236312 2.712451 1.091398 3.631604 5.514317 15 S 3.826541 2.137343 2.137403 4.336264 5.628442 16 O 5.095842 2.940943 2.940948 5.486864 7.008858 17 O 3.938538 3.043837 3.043958 4.433081 5.353987 18 H 4.573428 3.743825 1.086580 2.536172 4.796149 19 H 3.386789 1.091400 2.712475 4.966792 6.007539 11 12 13 14 15 11 H 0.000000 12 H 2.491776 0.000000 13 H 4.796132 2.536195 0.000000 14 H 6.007508 4.966738 3.763910 0.000000 15 S 5.628492 4.336343 2.779474 2.528315 0.000000 16 O 7.008916 5.486971 3.432198 2.869406 1.438431 17 O 5.354046 4.433146 3.429929 3.753438 1.440883 18 H 5.901885 5.507236 4.784895 1.779902 2.779536 19 H 5.514302 3.631556 1.779901 2.298697 2.528284 16 17 18 19 16 O 0.000000 17 O 2.518623 0.000000 18 H 3.432175 3.430107 0.000000 19 H 2.869409 3.753364 3.763924 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1292934 0.7147171 0.6654973 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9315756299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.000024 0.000000 0.000170 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225484838487E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003805514 -0.001818815 0.007449788 2 6 -0.003805522 0.001819095 0.007450715 3 6 0.003108801 0.000715637 -0.004840368 4 6 -0.002066389 0.003914985 -0.000788872 5 6 -0.002065594 -0.003914766 -0.000787802 6 6 0.003110186 -0.000715663 -0.004838512 7 6 0.029308947 -0.021375979 0.027902589 8 6 0.029311277 0.021376801 0.027907590 9 1 0.000090032 0.000083011 -0.000088861 10 1 0.000177230 -0.000129040 0.000061718 11 1 0.000177351 0.000129102 0.000061918 12 1 0.000090305 -0.000083000 -0.000088365 13 1 0.002123825 -0.001728785 0.002733109 14 1 -0.002087636 -0.001617060 -0.000798128 15 16 -0.045820720 0.000000208 -0.051472635 16 8 -0.008945418 0.000000926 0.002990906 17 8 0.001062646 -0.000002638 -0.014789906 18 1 0.002124015 0.001728840 0.002733482 19 1 -0.002087822 0.001617140 -0.000798365 ------------------------------------------------------------------- Cartesian Forces: Max 0.051472635 RMS 0.012941706 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 = 0.000004353 at pt 67 Maximum DWI gradient std dev = 0.003169708 at pt 47 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.95407 # 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 -0.724061 0.709361 -0.640395 2 6 0 -0.724057 -0.709383 -0.640376 3 6 0 -1.831260 -1.408387 -0.096738 4 6 0 -2.903711 -0.707634 0.424551 5 6 0 -2.903746 0.707623 0.424470 6 6 0 -1.831309 1.408371 -0.096858 7 6 0 0.561502 1.331712 -0.901119 8 6 0 0.561484 -1.331735 -0.901161 9 1 0 -1.820458 -2.496784 -0.084984 10 1 0 -3.755761 -1.236769 0.849199 11 1 0 -3.755833 1.236765 0.849035 12 1 0 -1.820553 2.496769 -0.085207 13 1 0 0.659036 2.383224 -0.642273 14 1 0 1.030378 -1.157729 -1.872715 15 16 0 1.697423 0.000008 0.274201 16 8 0 3.060612 -0.000036 -0.188697 17 8 0 1.384949 0.000076 1.682554 18 1 0 0.659039 -2.383251 -0.642348 19 1 0 1.030400 1.157753 -1.872682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418743 0.000000 3 C 2.450777 1.417762 0.000000 4 C 2.809423 2.425895 1.383094 0.000000 5 C 2.425895 2.809421 2.428864 1.415257 0.000000 6 C 1.417761 2.450775 2.816757 2.428866 1.383094 7 C 1.451885 2.426255 3.725652 4.233679 3.762262 8 C 2.426252 1.451877 2.525509 3.762259 4.233686 9 H 3.433647 2.169184 1.088514 2.152701 3.420713 10 H 3.898399 3.418801 2.151268 1.089173 2.164945 11 H 3.418801 3.898397 3.405186 2.164944 1.089173 12 H 2.169184 3.433646 3.905188 3.420714 2.152701 13 H 2.171354 3.387796 4.568971 4.835771 4.079092 14 H 2.843007 2.190369 3.377262 4.577890 4.922797 15 S 2.683888 2.683887 3.817431 4.657660 4.657688 16 O 3.876987 3.876971 5.091397 6.037377 6.037410 17 O 3.216691 3.216712 3.936197 4.525045 4.525074 18 H 3.387804 2.171358 2.729403 4.079112 4.835808 19 H 2.190370 2.843043 4.234164 4.922822 4.577885 6 7 8 9 10 6 C 0.000000 7 C 2.525521 0.000000 8 C 3.725660 2.663448 0.000000 9 H 3.905187 4.582269 2.774370 0.000000 10 H 3.405188 5.319724 4.659547 2.491131 0.000000 11 H 2.151268 4.659553 5.319737 4.307836 2.473533 12 H 1.088514 2.774392 4.582284 4.993553 4.307836 13 H 2.729402 1.087286 3.725247 5.502085 5.900785 14 H 4.234122 2.713146 1.092730 3.621646 5.506559 15 S 3.817476 2.108348 2.108406 4.328796 5.621162 16 O 5.091457 2.920043 2.920046 5.483553 7.004975 17 O 3.936231 3.021041 3.021158 4.430929 5.352678 18 H 4.569003 3.725242 1.087284 2.543905 4.798916 19 H 3.377239 1.092732 2.713169 4.967786 6.004141 11 12 13 14 15 11 H 0.000000 12 H 2.491130 0.000000 13 H 4.798899 2.543929 0.000000 14 H 6.004110 4.967731 3.766992 0.000000 15 S 5.621210 4.328874 2.756428 2.528745 0.000000 16 O 7.005033 5.483659 3.413683 2.880628 1.439638 17 O 5.352736 4.430992 3.407516 3.755818 1.442601 18 H 5.900833 5.502125 4.766475 1.775838 2.756487 19 H 5.506543 3.621597 1.775838 2.315481 2.528715 16 17 18 19 16 O 0.000000 17 O 2.511857 0.000000 18 H 3.413658 3.407691 0.000000 19 H 2.880632 3.755746 3.767006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1459469 0.7165887 0.6668356 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2455138867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285189243772E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.63D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002663803 -0.001089588 0.007977961 2 6 -0.002663785 0.001089870 0.007978924 3 6 0.002883832 0.000472457 -0.004839547 4 6 -0.002025747 0.003628198 -0.001070631 5 6 -0.002024898 -0.003627965 -0.001069548 6 6 0.002885258 -0.000472516 -0.004837753 7 6 0.029158194 -0.021880608 0.028905264 8 6 0.029160919 0.021881912 0.028910657 9 1 0.000066833 0.000059743 -0.000099665 10 1 0.000175177 -0.000134455 0.000050954 11 1 0.000175313 0.000134521 0.000051162 12 1 0.000067111 -0.000059733 -0.000099178 13 1 0.002239702 -0.001783935 0.002891664 14 1 -0.001892590 -0.001608024 -0.000441931 15 16 -0.046742831 -0.000000149 -0.053244938 16 8 -0.009745921 0.000000944 0.002672847 17 8 0.000600041 -0.000002784 -0.016186152 18 1 0.002239936 0.001784030 0.002892070 19 1 -0.001892743 0.001608082 -0.000442161 ------------------------------------------------------------------- Cartesian Forces: Max 0.053244938 RMS 0.013248286 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 = 0.000003760 at pt 67 Maximum DWI gradient std dev = 0.002669635 at pt 47 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.19834 # 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 -0.724996 0.708997 -0.636808 2 6 0 -0.724992 -0.709018 -0.636788 3 6 0 -1.830048 -1.408234 -0.098834 4 6 0 -2.904577 -0.706121 0.424019 5 6 0 -2.904611 0.706111 0.423939 6 6 0 -1.830096 1.408218 -0.098952 7 6 0 0.574088 1.322174 -0.888348 8 6 0 0.574071 -1.322197 -0.888387 9 1 0 -1.820178 -2.496537 -0.085541 10 1 0 -3.754871 -1.237466 0.849415 11 1 0 -3.754942 1.237463 0.849253 12 1 0 -1.820271 2.496523 -0.085760 13 1 0 0.670844 2.373924 -0.626915 14 1 0 1.021378 -1.165932 -1.874617 15 16 0 1.689758 0.000008 0.265410 16 8 0 3.057319 -0.000036 -0.187893 17 8 0 1.385058 0.000075 1.677063 18 1 0 0.670850 -2.373949 -0.626987 19 1 0 1.021400 1.165956 -1.874585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418015 0.000000 3 C 2.448106 1.414018 0.000000 4 C 2.806864 2.424028 1.385984 0.000000 5 C 2.424028 2.806862 2.428668 1.412232 0.000000 6 C 1.414017 2.448104 2.816452 2.428670 1.385985 7 C 1.458382 2.424177 3.722678 4.235257 3.768684 8 C 2.424173 1.458374 2.531913 3.768681 4.235264 9 H 3.432021 2.167610 1.088429 2.154336 3.419433 10 H 3.895859 3.415878 2.152506 1.089169 2.163669 11 H 3.415878 3.895857 3.406434 2.163669 1.089169 12 H 2.167610 3.432020 3.904791 3.419433 2.154336 13 H 2.172660 3.384226 4.564871 4.834747 4.082864 14 H 2.845585 2.188789 3.367900 4.572557 4.919481 15 S 2.673518 2.673517 3.808523 4.650988 4.651015 16 O 3.874294 3.874279 5.086974 6.034666 6.034699 17 O 3.210746 3.210767 3.933706 4.524356 4.524385 18 H 3.384234 2.172663 2.732406 4.082884 4.834784 19 H 2.188790 2.845620 4.232080 4.919507 4.572552 6 7 8 9 10 6 C 0.000000 7 C 2.531926 0.000000 8 C 3.722686 2.644371 0.000000 9 H 3.904791 4.578162 2.784972 0.000000 10 H 3.406436 5.320852 4.665499 2.490470 0.000000 11 H 2.152506 4.665504 5.320865 4.308121 2.474929 12 H 1.088429 2.784995 4.578177 4.993061 4.308121 13 H 2.732405 1.088065 3.706621 5.497242 5.899885 14 H 4.232037 2.713571 1.094144 3.611890 5.498911 15 S 3.808568 2.079423 2.079478 4.321522 5.613946 16 O 5.087034 2.899192 2.899193 5.480235 7.000941 17 O 3.933740 2.997824 2.997938 4.428699 5.351203 18 H 4.564903 3.706616 1.088063 2.552139 4.801912 19 H 3.367876 1.094146 2.713594 4.968813 6.000782 11 12 13 14 15 11 H 0.000000 12 H 2.490469 0.000000 13 H 4.801895 2.552163 0.000000 14 H 6.000751 4.968758 3.769643 0.000000 15 S 5.613993 4.321598 2.733113 2.527026 0.000000 16 O 7.000998 5.480339 3.394655 2.889533 1.440731 17 O 5.351261 4.428762 3.384313 3.755830 1.444163 18 H 5.899933 5.497282 4.747873 1.771654 2.733170 19 H 5.498895 3.611841 1.771653 2.331888 2.526998 16 17 18 19 16 O 0.000000 17 O 2.504899 0.000000 18 H 3.394629 3.384484 0.000000 19 H 2.889539 3.755760 3.769658 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1629744 0.7185389 0.6681782 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5729703090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345382467013E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.11D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.56D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001473165 -0.000501387 0.008403786 2 6 -0.001473096 0.000501678 0.008404770 3 6 0.002611793 0.000213119 -0.004713499 4 6 -0.001919446 0.003243310 -0.001374578 5 6 -0.001918554 -0.003243068 -0.001373489 6 6 0.002613244 -0.000213206 -0.004711769 7 6 0.028297308 -0.021715194 0.029264787 8 6 0.028300401 0.021716991 0.029270556 9 1 0.000042590 0.000034959 -0.000114813 10 1 0.000166609 -0.000134424 0.000031626 11 1 0.000166754 0.000134495 0.000031841 12 1 0.000042869 -0.000034953 -0.000114343 13 1 0.002299485 -0.001790222 0.003003035 14 1 -0.001634298 -0.001566177 -0.000083744 15 16 -0.046513541 -0.000000543 -0.053776610 16 8 -0.010319145 0.000000954 0.002208988 17 8 0.000044864 -0.000002902 -0.017276044 18 1 0.002299759 0.001790356 0.003003479 19 1 -0.001634430 0.001566215 -0.000083981 ------------------------------------------------------------------- Cartesian Forces: Max 0.053776610 RMS 0.013248728 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 = 0.000003279 at pt 67 Maximum DWI gradient std dev = 0.002283670 at pt 47 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.44260 # 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 -0.725417 0.708860 -0.633006 2 6 0 -0.725413 -0.708882 -0.632986 3 6 0 -1.828946 -1.408194 -0.100877 4 6 0 -2.905395 -0.704773 0.423343 5 6 0 -2.905428 0.704763 0.423263 6 6 0 -1.828993 1.408178 -0.100995 7 6 0 0.586324 1.312723 -0.875389 8 6 0 0.586308 -1.312745 -0.875426 9 1 0 -1.820018 -2.496417 -0.086196 10 1 0 -3.754029 -1.238160 0.849511 11 1 0 -3.754099 1.238156 0.849350 12 1 0 -1.820109 2.496403 -0.086413 13 1 0 0.682971 2.364590 -0.610895 14 1 0 1.013689 -1.173986 -1.874652 15 16 0 1.682119 0.000007 0.256513 16 8 0 3.053832 -0.000036 -0.187255 17 8 0 1.384971 0.000074 1.671193 18 1 0 0.682977 -2.364615 -0.610965 19 1 0 1.013709 1.174011 -1.874622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417742 0.000000 3 C 2.445987 1.410660 0.000000 4 C 2.804735 2.422431 1.388650 0.000000 5 C 2.422431 2.804732 2.428605 1.409537 0.000000 6 C 1.410660 2.445986 2.816372 2.428607 1.388651 7 C 1.464262 2.422044 3.719783 4.236637 3.774711 8 C 2.422040 1.464254 2.538206 3.774708 4.236644 9 H 3.430882 2.166200 1.088359 2.155843 3.418365 10 H 3.893742 3.413275 2.153623 1.089174 2.162581 11 H 3.413275 3.893740 3.407684 2.162581 1.089174 12 H 2.166200 3.430882 3.904633 3.418366 2.155843 13 H 2.173819 3.380867 4.561112 4.833943 4.086700 14 H 2.848032 2.186900 3.358825 4.567292 4.916258 15 S 2.662696 2.662695 3.799781 4.644334 4.644360 16 O 3.870911 3.870896 5.082508 6.031739 6.031771 17 O 3.203975 3.203995 3.930994 4.523404 4.523433 18 H 3.380875 2.173822 2.735816 4.086720 4.833981 19 H 2.186901 2.848067 4.230205 4.916284 4.567287 6 7 8 9 10 6 C 0.000000 7 C 2.538218 0.000000 8 C 3.719791 2.625468 0.000000 9 H 3.904633 4.574151 2.795420 0.000000 10 H 3.407686 5.321742 4.671134 2.489810 0.000000 11 H 2.153623 4.671140 5.321755 4.308474 2.476316 12 H 1.088359 2.795443 4.574166 4.992820 4.308475 13 H 2.735815 1.088909 3.688104 5.492691 5.899115 14 H 4.230162 2.713833 1.095610 3.602401 5.491476 15 S 3.799825 2.050656 2.050708 4.314458 5.606818 16 O 5.082567 2.878448 2.878447 5.476911 6.996771 17 O 3.931027 2.974217 2.974327 4.426380 5.349551 18 H 4.561144 3.688100 1.088906 2.560808 4.805092 19 H 3.358801 1.095612 2.713857 4.969962 5.997565 11 12 13 14 15 11 H 0.000000 12 H 2.489809 0.000000 13 H 4.805076 2.560833 0.000000 14 H 5.997534 4.969906 3.772000 0.000000 15 S 5.606865 4.314533 2.709603 2.523277 0.000000 16 O 6.996827 5.477014 3.375191 2.896145 1.441709 17 O 5.349609 4.426441 3.360308 3.753570 1.445551 18 H 5.899163 5.492731 4.729206 1.767448 2.709658 19 H 5.491459 3.602352 1.767448 2.347997 2.523250 16 17 18 19 16 O 0.000000 17 O 2.497785 0.000000 18 H 3.375162 3.360476 0.000000 19 H 2.896151 3.753501 3.772014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1803557 0.7205695 0.6695225 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9134522427 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404820398772E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.53D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 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=7.20D-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 -0.000327176 -0.000067715 0.008744633 2 6 -0.000327031 0.000068030 0.008745647 3 6 0.002329661 -0.000039410 -0.004493588 4 6 -0.001763970 0.002809412 -0.001690992 5 6 -0.001763022 -0.002809176 -0.001689899 6 6 0.002331115 0.000039317 -0.004491924 7 6 0.026872591 -0.020924578 0.029042752 8 6 0.026876020 0.020926852 0.029048857 9 1 0.000019604 0.000010749 -0.000134185 10 1 0.000152717 -0.000129432 0.000004053 11 1 0.000152865 0.000129509 0.000004277 12 1 0.000019880 -0.000010757 -0.000133736 13 1 0.002303081 -0.001750252 0.003070144 14 1 -0.001343907 -0.001508821 0.000247018 15 16 -0.045255664 -0.000000974 -0.053167948 16 8 -0.010654498 0.000000960 0.001613821 17 8 -0.000581623 -0.000002987 -0.018036328 18 1 0.002303392 0.001750420 0.003070632 19 1 -0.001344032 0.001508852 0.000246768 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167948 RMS 0.012977950 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= -0.0000930673 Current lowest Hessian eigenvalue = 0.0004008779 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002920 at pt 67 Maximum DWI gradient std dev = 0.001993837 at pt 47 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.68687 # 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 -0.725346 0.708889 -0.628947 2 6 0 -0.725341 -0.708910 -0.628926 3 6 0 -1.827937 -1.408263 -0.102868 4 6 0 -2.906159 -0.703586 0.422499 5 6 0 -2.906192 0.703576 0.422420 6 6 0 -1.827984 1.408247 -0.102985 7 6 0 0.598193 1.303461 -0.862241 8 6 0 0.598179 -1.303481 -0.862275 9 1 0 -1.819970 -2.496418 -0.086988 10 1 0 -3.753247 -1.238836 0.849437 11 1 0 -3.753316 1.238833 0.849278 12 1 0 -1.820060 2.496404 -0.087202 13 1 0 0.695354 2.355292 -0.594114 14 1 0 1.007332 -1.181989 -1.872952 15 16 0 1.674533 0.000007 0.247526 16 8 0 3.050160 -0.000035 -0.186821 17 8 0 1.384657 0.000073 1.664934 18 1 0 0.695363 -2.355316 -0.594181 19 1 0 1.007351 1.182014 -1.872923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417799 0.000000 3 C 2.444340 1.407675 0.000000 4 C 2.802958 2.421051 1.391094 0.000000 5 C 2.421052 2.802955 2.428668 1.407163 0.000000 6 C 1.407675 2.444338 2.816510 2.428670 1.391095 7 C 1.469591 2.419879 3.717015 4.237839 3.780335 8 C 2.419874 1.469583 2.544350 3.780331 4.237846 9 H 3.430148 2.164970 1.088300 2.157227 3.417505 10 H 3.891971 3.410952 2.154625 1.089186 2.161669 11 H 3.410952 3.891969 3.408927 2.161668 1.089186 12 H 2.164971 3.430147 3.904707 3.417506 2.157227 13 H 2.174913 3.377710 4.557704 4.833336 4.090555 14 H 2.850463 2.184847 3.350096 4.562167 4.913222 15 S 2.651440 2.651438 3.791213 4.637715 4.637741 16 O 3.866845 3.866830 5.077990 6.028598 6.028630 17 O 3.196314 3.196333 3.928014 4.522155 4.522184 18 H 3.377717 2.174916 2.739587 4.090576 4.833373 19 H 2.184848 2.850499 4.228651 4.913249 4.562162 6 7 8 9 10 6 C 0.000000 7 C 2.544363 0.000000 8 C 3.717023 2.606942 0.000000 9 H 3.904707 4.570297 2.805640 0.000000 10 H 3.408929 5.322419 4.676436 2.489169 0.000000 11 H 2.154626 4.676441 5.322432 4.308889 2.477670 12 H 1.088300 2.805663 4.570311 4.992822 4.308889 13 H 2.739586 1.089808 3.669874 5.488454 5.898445 14 H 4.228607 2.714109 1.097102 3.593192 5.484318 15 S 3.791255 2.022148 2.022196 4.307620 5.599805 16 O 5.078048 2.857873 2.857870 5.473579 6.992482 17 O 3.928047 2.950248 2.950354 4.423950 5.347709 18 H 4.557736 3.669870 1.089806 2.569835 4.808398 19 H 3.350072 1.097104 2.714132 4.971335 5.994586 11 12 13 14 15 11 H 0.000000 12 H 2.489168 0.000000 13 H 4.808381 2.569860 0.000000 14 H 5.994554 4.971279 3.774270 0.000000 15 S 5.599851 4.307693 2.685985 2.517677 0.000000 16 O 6.992538 5.473680 3.355379 2.900552 1.442570 17 O 5.347765 4.424010 3.335490 3.749171 1.446746 18 H 5.898493 5.488494 4.710608 1.763314 2.686037 19 H 5.484301 3.593143 1.763314 2.364003 2.517652 16 17 18 19 16 O 0.000000 17 O 2.490562 0.000000 18 H 3.355348 3.335654 0.000000 19 H 2.900560 3.749103 3.774284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1980603 0.7226829 0.6708649 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2662303262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462412261115E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.20D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.61D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 42 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=7.00D-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 0.000715345 0.000225388 0.009008344 2 6 0.000715567 -0.000225046 0.009009391 3 6 0.002061173 -0.000268745 -0.004203363 4 6 -0.001573872 0.002362823 -0.002011236 5 6 -0.001572919 -0.002362579 -0.002010124 6 6 0.002062618 0.000268615 -0.004201749 7 6 0.024990946 -0.019553348 0.028286315 8 6 0.024994629 0.019556048 0.028292710 9 1 -0.000000685 -0.000011462 -0.000157213 10 1 0.000134437 -0.000120129 -0.000031440 11 1 0.000134598 0.000120201 -0.000031218 12 1 -0.000000413 0.000011461 -0.000156790 13 1 0.002251552 -0.001667078 0.003095468 14 1 -0.001047439 -0.001449895 0.000531657 15 16 -0.043065632 -0.000001337 -0.051502976 16 8 -0.010745114 0.000000948 0.000901552 17 8 -0.001259116 -0.000003059 -0.018446681 18 1 0.002251892 0.001667282 0.003095983 19 1 -0.001047567 0.001449911 0.000531372 ------------------------------------------------------------------- Cartesian Forces: Max 0.051502976 RMS 0.012462962 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 = 0.000002659 at pt 67 Maximum DWI gradient std dev = 0.001785954 at pt 71 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 2.93114 # 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 -0.724797 0.709034 -0.624570 2 6 0 -0.724793 -0.709055 -0.624549 3 6 0 -1.827000 -1.408439 -0.104808 4 6 0 -2.906866 -0.702552 0.421458 5 6 0 -2.906898 0.702542 0.421379 6 6 0 -1.827046 1.408423 -0.104924 7 6 0 0.609676 1.294507 -0.848903 8 6 0 0.609664 -1.294526 -0.848934 9 1 0 -1.820026 -2.496538 -0.087960 10 1 0 -3.752541 -1.239484 0.849135 11 1 0 -3.752609 1.239481 0.848977 12 1 0 -1.820114 2.496524 -0.088173 13 1 0 0.707926 2.346107 -0.576441 14 1 0 1.002286 -1.190098 -1.869646 15 16 0 1.667028 0.000007 0.238466 16 8 0 3.046311 -0.000035 -0.186641 17 8 0 1.384077 0.000072 1.658270 18 1 0 0.707937 -2.346129 -0.576506 19 1 0 1.002305 1.190123 -1.869619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418088 0.000000 3 C 2.443091 1.405037 0.000000 4 C 2.801458 2.419838 1.393321 0.000000 5 C 2.419838 2.801456 2.428846 1.405093 0.000000 6 C 1.405037 2.443089 2.816862 2.428848 1.393322 7 C 1.474423 2.417727 3.714429 4.238883 3.785543 8 C 2.417722 1.474415 2.550300 3.785540 4.238890 9 H 3.429747 2.163922 1.088252 2.158498 3.416845 10 H 3.890470 3.408864 2.155518 1.089206 2.160914 11 H 3.408864 3.890468 3.410155 2.160913 1.089206 12 H 2.163923 3.429746 3.905004 3.416846 2.158498 13 H 2.176011 3.374761 4.554657 4.832892 4.094375 14 H 2.853022 2.182767 3.341734 4.557228 4.910459 15 S 2.639768 2.639767 3.782828 4.631153 4.631178 16 O 3.862101 3.862085 5.073407 6.025249 6.025281 17 O 3.187686 3.187704 3.924711 4.520572 4.520601 18 H 3.374768 2.176014 2.743659 4.094396 4.832929 19 H 2.182768 2.853059 4.227535 4.910485 4.557223 6 7 8 9 10 6 C 0.000000 7 C 2.550313 0.000000 8 C 3.714437 2.589033 0.000000 9 H 3.905004 4.566673 2.815547 0.000000 10 H 3.410157 5.322911 4.681378 2.488563 0.000000 11 H 2.155518 4.681384 5.322924 4.309358 2.478965 12 H 1.088252 2.815570 4.566688 4.993062 4.309359 13 H 2.743659 1.090757 3.652138 5.484557 5.897838 14 H 4.227491 2.714650 1.098595 3.584220 5.477462 15 S 3.782870 1.994014 1.994059 4.301027 5.592940 16 O 5.073465 2.837538 2.837532 5.470238 6.988094 17 O 3.924744 2.925949 2.926051 4.421386 5.345656 18 H 4.554689 3.652135 1.090754 2.579126 4.811753 19 H 3.341711 1.098596 2.714672 4.973060 5.991925 11 12 13 14 15 11 H 0.000000 12 H 2.488562 0.000000 13 H 4.811736 2.579151 0.000000 14 H 5.991894 4.973004 3.776741 0.000000 15 S 5.592985 4.301098 2.662355 2.510452 0.000000 16 O 6.988148 5.470338 3.335322 2.902894 1.443308 17 O 5.345711 4.421445 3.309834 3.742788 1.447725 18 H 5.897887 5.484596 4.692236 1.759336 2.662403 19 H 5.477445 3.584171 1.759336 2.380221 2.510429 16 17 18 19 16 O 0.000000 17 O 2.483289 0.000000 18 H 3.335289 3.309992 0.000000 19 H 2.902904 3.742723 3.776755 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2160458 0.7248827 0.6722003 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6303395613 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517183652858E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-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 0.001618996 0.000403450 0.009194810 2 6 0.001619310 -0.000403066 0.009195905 3 6 0.001820205 -0.000464108 -0.003859744 4 6 -0.001362667 0.001929625 -0.002327285 5 6 -0.001361693 -0.001929390 -0.002326154 6 6 0.001821616 0.000463975 -0.003858181 7 6 0.022732274 -0.017647761 0.027033235 8 6 0.022736137 0.017650807 0.027039843 9 1 -0.000017527 -0.000030600 -0.000182931 10 1 0.000112308 -0.000107297 -0.000074456 11 1 0.000112472 0.000107370 -0.000074226 12 1 -0.000017263 0.000030589 -0.000182535 13 1 0.002146568 -0.001544107 0.003080702 14 1 -0.000765899 -0.001399880 0.000759323 15 16 -0.040022760 -0.000001667 -0.048857588 16 8 -0.010585944 0.000000933 0.000086898 17 8 -0.001967018 -0.000003100 -0.018487874 18 1 0.002146926 0.001544334 0.003081250 19 1 -0.000766041 0.001399894 0.000759009 ------------------------------------------------------------------- Cartesian Forces: Max 0.048857588 RMS 0.011726496 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 = 0.001651952 at pt 71 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.17540 # 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 -0.723781 0.709259 -0.619804 2 6 0 -0.723776 -0.709280 -0.619782 3 6 0 -1.826112 -1.408718 -0.106699 4 6 0 -2.907512 -0.701659 0.420181 5 6 0 -2.907544 0.701649 0.420103 6 6 0 -1.826158 1.408702 -0.106815 7 6 0 0.620743 1.286011 -0.835368 8 6 0 0.620733 -1.286029 -0.835396 9 1 0 -1.820177 -2.496772 -0.089166 10 1 0 -3.751930 -1.240091 0.848524 11 1 0 -3.751997 1.240089 0.848367 12 1 0 -1.820263 2.496758 -0.089377 13 1 0 0.720603 2.337127 -0.557705 14 1 0 0.998495 -1.198542 -1.864854 15 16 0 1.659645 0.000007 0.229350 16 8 0 3.042295 -0.000035 -0.186780 17 8 0 1.383178 0.000070 1.651183 18 1 0 0.720616 -2.337149 -0.557765 19 1 0 0.998513 1.198567 -1.864829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418540 0.000000 3 C 2.442180 1.402716 0.000000 4 C 2.800168 2.418736 1.395335 0.000000 5 C 2.418736 2.800165 2.429128 1.403307 0.000000 6 C 1.402716 2.442178 2.817421 2.429130 1.395336 7 C 1.478802 2.415657 3.712092 4.239790 3.790316 8 C 2.415652 1.478795 2.555994 3.790313 4.239797 9 H 3.429621 2.163047 1.088211 2.159668 3.416375 10 H 3.889169 3.406963 2.156307 1.089233 2.160297 11 H 3.406963 3.889167 3.411358 2.160297 1.089233 12 H 2.163048 3.429620 3.905519 3.416376 2.159668 13 H 2.177167 3.372045 4.551980 4.832566 4.098091 14 H 2.855887 2.180779 3.333720 4.552490 4.908044 15 S 2.627702 2.627700 3.774644 4.624680 4.624705 16 O 3.856674 3.856658 5.068746 6.021700 6.021731 17 O 3.177988 3.178005 3.921017 4.518607 4.518635 18 H 3.372052 2.177170 2.747957 4.098111 4.832604 19 H 2.180781 2.855924 4.226992 4.908070 4.552485 6 7 8 9 10 6 C 0.000000 7 C 2.556006 0.000000 8 C 3.712099 2.572040 0.000000 9 H 3.905519 4.563371 2.825031 0.000000 10 H 3.411360 5.323246 4.685923 2.488007 0.000000 11 H 2.156307 4.685929 5.323260 4.309876 2.480180 12 H 1.088211 2.825053 4.563385 4.993530 4.309876 13 H 2.747957 1.091748 3.635154 5.481029 5.897247 14 H 4.226948 2.715795 1.100065 3.575385 5.470894 15 S 3.774685 1.966405 1.966445 4.294708 5.586265 16 O 5.068803 2.817533 2.817524 5.466887 6.983629 17 O 3.921050 2.901360 2.901456 4.418656 5.343369 18 H 4.552012 3.635152 1.091746 2.588569 4.815065 19 H 3.333697 1.100066 2.715817 4.975291 5.989661 11 12 13 14 15 11 H 0.000000 12 H 2.488006 0.000000 13 H 4.815047 2.588593 0.000000 14 H 5.989629 4.975234 3.779791 0.000000 15 S 5.586309 4.294777 2.638823 2.501865 0.000000 16 O 6.983683 5.466985 3.315141 2.903355 1.443913 17 O 5.343424 4.418714 3.283295 3.734591 1.448463 18 H 5.897296 5.481068 4.674276 1.755598 2.638867 19 H 5.470877 3.575336 1.755599 2.397108 2.501845 16 17 18 19 16 O 0.000000 17 O 2.476041 0.000000 18 H 3.315106 3.283449 0.000000 19 H 2.903366 3.734528 3.779805 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2342519 0.7271735 0.6735217 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0044706234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568262552906E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.95D-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 0.002362999 0.000494405 0.009297171 2 6 0.002363403 -0.000493970 0.009298318 3 6 0.001613108 -0.000618724 -0.003474455 4 6 -0.001143570 0.001527897 -0.002631097 5 6 -0.001142588 -0.001527676 -0.002629934 6 6 0.001614463 0.000618591 -0.003472949 7 6 0.020162005 -0.015261451 0.025318663 8 6 0.020165946 0.015264727 0.025325384 9 1 -0.000030695 -0.000046068 -0.000209983 10 1 0.000086600 -0.000091736 -0.000124623 11 1 0.000086766 0.000091805 -0.000124389 12 1 -0.000030441 0.000046052 -0.000209618 13 1 0.001990218 -0.001385300 0.003026541 14 1 -0.000515823 -0.001365863 0.000924827 15 16 -0.036201301 -0.000001910 -0.045310474 16 8 -0.010172914 0.000000916 -0.000813883 17 8 -0.002682778 -0.000003113 -0.018141098 18 1 0.001990584 0.001385543 0.003027115 19 1 -0.000515983 0.001365876 0.000924483 ------------------------------------------------------------------- Cartesian Forces: Max 0.045310474 RMS 0.010791098 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 = 0.001592336 at pt 71 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 3.41966 # 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 -0.722292 0.709541 -0.614551 2 6 0 -0.722287 -0.709562 -0.614529 3 6 0 -1.825248 -1.409100 -0.108543 4 6 0 -2.908097 -0.700896 0.418616 5 6 0 -2.908128 0.700886 0.418539 6 6 0 -1.825293 1.409084 -0.108657 7 6 0 0.631343 1.278168 -0.821630 8 6 0 0.631335 -1.278183 -0.821654 9 1 0 -1.820419 -2.497120 -0.090669 10 1 0 -3.751445 -1.240644 0.847494 11 1 0 -3.751511 1.240643 0.847339 12 1 0 -1.820504 2.497106 -0.090877 13 1 0 0.733273 2.328473 -0.537675 14 1 0 0.995863 -1.207636 -1.858674 15 16 0 1.652441 0.000006 0.220201 16 8 0 3.038123 -0.000034 -0.187330 17 8 0 1.381892 0.000069 1.643651 18 1 0 0.733288 -2.328493 -0.537732 19 1 0 0.995880 1.207661 -1.858651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419103 0.000000 3 C 2.441556 1.400678 0.000000 4 C 2.799019 2.417691 1.397144 0.000000 5 C 2.417691 2.799017 2.429503 1.401782 0.000000 6 C 1.400678 2.441554 2.818183 2.429505 1.397144 7 C 1.482750 2.413768 3.710086 4.240582 3.794619 8 C 2.413762 1.482743 2.561341 3.794616 4.240589 9 H 3.429724 2.162333 1.088178 2.160749 3.416087 10 H 3.888003 3.405195 2.156992 1.089266 2.159797 11 H 3.405195 3.888001 3.412526 2.159797 1.089266 12 H 2.162334 3.429724 3.906248 3.416088 2.160749 13 H 2.178422 3.369602 4.549685 4.832302 4.101608 14 H 2.859278 2.178995 3.325992 4.547939 4.906048 15 S 2.615264 2.615262 3.766693 4.618348 4.618372 16 O 3.850551 3.850534 5.063996 6.017966 6.017996 17 O 3.167084 3.167100 3.916847 4.516201 4.516229 18 H 3.369609 2.178425 2.752380 4.101629 4.832339 19 H 2.178997 2.859315 4.227184 4.906075 4.547934 6 7 8 9 10 6 C 0.000000 7 C 2.561353 0.000000 8 C 3.710093 2.556351 0.000000 9 H 3.906248 4.560508 2.833945 0.000000 10 H 3.412528 5.323459 4.690013 2.487518 0.000000 11 H 2.156992 4.690018 5.323473 4.310435 2.481287 12 H 1.088178 2.833965 4.560521 4.994226 4.310435 13 H 2.752379 1.092777 3.619255 5.477911 5.896608 14 H 4.227139 2.718006 1.101485 3.566519 5.464556 15 S 3.766733 1.939523 1.939558 4.288710 5.579847 16 O 5.064052 2.797987 2.797974 5.463535 6.979127 17 O 3.916879 2.876538 2.876629 4.415724 5.340822 18 H 4.549716 3.619253 1.092775 2.598022 4.818204 19 H 3.325969 1.101486 2.718029 4.978223 5.987864 11 12 13 14 15 11 H 0.000000 12 H 2.487516 0.000000 13 H 4.818187 2.598045 0.000000 14 H 5.987832 4.978166 3.783921 0.000000 15 S 5.579890 4.288778 2.615532 2.492231 0.000000 16 O 6.979180 5.463631 3.295000 2.902158 1.444367 17 O 5.340877 4.415780 3.255819 3.724762 1.448933 18 H 5.896657 5.477949 4.656966 1.752186 2.615571 19 H 5.464540 3.566470 1.752188 2.415297 2.492214 16 17 18 19 16 O 0.000000 17 O 2.468925 0.000000 18 H 3.294961 3.255967 0.000000 19 H 2.902171 3.724702 3.783936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2525874 0.7295610 0.6748179 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3866779092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.000214 0.000000 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614887399370E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.84D-05 Max=5.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=9.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002934779 0.000523910 0.009302412 2 6 0.002935265 -0.000523419 0.009303614 3 6 0.001440477 -0.000728550 -0.003055423 4 6 -0.000930508 0.001169592 -0.002914125 5 6 -0.000929526 -0.001169391 -0.002912925 6 6 0.001441753 0.000728429 -0.003053973 7 6 0.017343887 -0.012465696 0.023183853 8 6 0.017347778 0.012469046 0.023190556 9 1 -0.000040288 -0.000057453 -0.000236566 10 1 0.000057309 -0.000074269 -0.000181421 11 1 0.000057476 0.000074331 -0.000181181 12 1 -0.000040046 0.000057433 -0.000236231 13 1 0.001785125 -0.001195691 0.002932492 14 1 -0.000309838 -0.001351434 0.001027077 15 16 -0.031686101 -0.000002022 -0.040957535 16 8 -0.009503580 0.000000896 -0.001781200 17 8 -0.003379429 -0.000003093 -0.017389214 18 1 0.001785485 0.001195938 0.002933082 19 1 -0.000310018 0.001351444 0.001026708 ------------------------------------------------------------------- Cartesian Forces: Max 0.040957535 RMS 0.009684070 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 = 0.000002160 at pt 29 Maximum DWI gradient std dev = 0.001616005 at pt 36 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.66389 # 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 -0.720313 0.709863 -0.608690 2 6 0 -0.720308 -0.709884 -0.608667 3 6 0 -1.824379 -1.409583 -0.110336 4 6 0 -2.908625 -0.700251 0.416690 5 6 0 -2.908656 0.700242 0.416613 6 6 0 -1.824423 1.409567 -0.110450 7 6 0 0.641392 1.271239 -0.807687 8 6 0 0.641387 -1.271253 -0.807706 9 1 0 -1.820750 -2.497581 -0.092547 10 1 0 -3.751136 -1.241129 0.845886 11 1 0 -3.751201 1.241128 0.845732 12 1 0 -1.820833 2.497566 -0.092753 13 1 0 0.745767 2.320307 -0.516063 14 1 0 0.994256 -1.217813 -1.851182 15 16 0 1.645503 0.000006 0.211054 16 8 0 3.033822 -0.000034 -0.188418 17 8 0 1.380129 0.000068 1.635655 18 1 0 0.745785 -2.320325 -0.516115 19 1 0 0.994271 1.217838 -1.851162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419747 0.000000 3 C 2.441183 1.398888 0.000000 4 C 2.797952 2.416647 1.398747 0.000000 5 C 2.416647 2.797949 2.429957 1.400493 0.000000 6 C 1.398888 2.441180 2.819149 2.429959 1.398748 7 C 1.486265 2.412195 3.708522 4.241284 3.798393 8 C 2.412189 1.486258 2.566216 3.798390 4.241291 9 H 3.430024 2.161761 1.088149 2.161755 3.415970 10 H 3.886908 3.403508 2.157574 1.089304 2.159391 11 H 3.403508 3.886906 3.413645 2.159390 1.089304 12 H 2.161762 3.430023 3.907190 3.415971 2.161755 13 H 2.179793 3.367493 4.547785 4.832016 4.104790 14 H 2.863471 2.177513 3.318438 4.543522 4.904544 15 S 2.602491 2.602488 3.759031 4.612236 4.612260 16 O 3.843711 3.843694 5.059155 6.014078 6.014107 17 O 3.154798 3.154813 3.912093 4.513284 4.513312 18 H 3.367499 2.179797 2.756783 4.104811 4.832053 19 H 2.177516 2.863509 4.228310 4.904571 4.543517 6 7 8 9 10 6 C 0.000000 7 C 2.566227 0.000000 8 C 3.708528 2.542492 0.000000 9 H 3.907190 4.558242 2.842085 0.000000 10 H 3.413647 5.323589 4.693563 2.487110 0.000000 11 H 2.157574 4.693567 5.323602 4.311026 2.482257 12 H 1.088149 2.842105 4.558254 4.995146 4.311027 13 H 2.756782 1.093838 3.604893 5.475255 5.895835 14 H 4.228265 2.721907 1.102821 3.557367 5.458339 15 S 3.759071 1.913663 1.913693 4.283109 5.573790 16 O 5.059209 2.779092 2.779076 5.460202 6.974651 17 O 3.912125 2.851584 2.851668 4.412545 5.337995 18 H 4.547815 3.604892 1.093836 2.607284 4.820997 19 H 3.318415 1.102822 2.721929 4.982108 5.986608 11 12 13 14 15 11 H 0.000000 12 H 2.487109 0.000000 13 H 4.820979 2.607307 0.000000 14 H 5.986576 4.982052 3.789800 0.000000 15 S 5.573833 4.283175 2.592686 2.481939 0.000000 16 O 6.974703 5.460296 3.275138 2.899586 1.444648 17 O 5.338048 4.412601 3.227354 3.713511 1.449107 18 H 5.895884 5.475293 4.640631 1.749193 2.592721 19 H 5.458323 3.557319 1.749195 2.435650 2.481925 16 17 18 19 16 O 0.000000 17 O 2.462101 0.000000 18 H 3.275095 3.227495 0.000000 19 H 2.899603 3.713455 3.789814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2709070 0.7320497 0.6760714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7738013071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.000226 0.000000 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656443441100E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003325366 0.000512998 0.009191708 2 6 0.003325914 -0.000512455 0.009192956 3 6 0.001297922 -0.000791141 -0.002608333 4 6 -0.000738959 0.000862016 -0.003166737 5 6 -0.000737996 -0.000861837 -0.003165498 6 6 0.001299102 0.000791039 -0.002606943 7 6 0.014354707 -0.009365247 0.020688019 8 6 0.014358392 0.009368480 0.020694535 9 1 -0.000046576 -0.000064408 -0.000260232 10 1 0.000024195 -0.000055795 -0.000243971 11 1 0.000024364 0.000055847 -0.000243725 12 1 -0.000046351 0.000064387 -0.000259928 13 1 0.001535248 -0.000982555 0.002796998 14 1 -0.000156976 -0.001356064 0.001068355 15 16 -0.026594818 -0.000001956 -0.035932448 16 8 -0.008580070 0.000000876 -0.002789049 17 8 -0.004021880 -0.000003040 -0.016221271 18 1 0.001535585 0.000982792 0.002797594 19 1 -0.000157170 0.001356064 0.001067971 ------------------------------------------------------------------- Cartesian Forces: Max 0.035932448 RMS 0.008443988 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 = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001738540 at pt 36 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 3.90809 # 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 -0.717813 0.710217 -0.602071 2 6 0 -0.717807 -0.710237 -0.602047 3 6 0 -1.823476 -1.410168 -0.112065 4 6 0 -2.909107 -0.699714 0.414301 5 6 0 -2.909137 0.699704 0.414225 6 6 0 -1.823519 1.410152 -0.112178 7 6 0 0.650751 1.265584 -0.793555 8 6 0 0.650748 -1.265595 -0.793570 9 1 0 -1.821174 -2.498154 -0.094891 10 1 0 -3.751086 -1.241526 0.843468 11 1 0 -3.751150 1.241525 0.843317 12 1 0 -1.821255 2.498139 -0.095094 13 1 0 0.757813 2.312856 -0.492530 14 1 0 0.993473 -1.229645 -1.842440 15 16 0 1.638967 0.000005 0.201966 16 8 0 3.029442 -0.000033 -0.190227 17 8 0 1.377772 0.000066 1.627199 18 1 0 0.757834 -2.312872 -0.492577 19 1 0 0.993486 1.229671 -1.842423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420454 0.000000 3 C 2.441030 1.397315 0.000000 4 C 2.796906 2.415547 1.400143 0.000000 5 C 2.415547 2.796903 2.430474 1.399418 0.000000 6 C 1.397315 2.441028 2.820320 2.430476 1.400144 7 C 1.489318 2.411119 3.707543 4.241922 3.801546 8 C 2.411113 1.489312 2.570435 3.801545 4.241928 9 H 3.430492 2.161312 1.088124 2.162697 3.416015 10 H 3.885824 3.401847 2.158047 1.089346 2.159052 11 H 3.401847 3.885823 3.414697 2.159051 1.089346 12 H 2.161313 3.430492 3.908344 3.416016 2.162697 13 H 2.181267 3.365790 4.546286 4.831586 4.107431 14 H 2.868811 2.176428 3.310889 4.539144 4.903599 15 S 2.589457 2.589453 3.751761 4.606481 4.606504 16 O 3.836143 3.836126 5.054246 6.010105 6.010134 17 O 3.140929 3.140943 3.906634 4.509783 4.509810 18 H 3.365797 2.181270 2.760946 4.107452 4.831623 19 H 2.176431 2.868850 4.230622 4.903627 4.539140 6 7 8 9 10 6 C 0.000000 7 C 2.570445 0.000000 8 C 3.707549 2.531180 0.000000 9 H 3.908344 4.556782 2.849167 0.000000 10 H 3.414699 5.323685 4.696448 2.486804 0.000000 11 H 2.158047 4.696452 5.323698 4.311640 2.483051 12 H 1.088124 2.849185 4.556793 4.996293 4.311640 13 H 2.760945 1.094923 3.592687 5.473126 5.894803 14 H 4.230576 2.728330 1.104029 3.547573 5.452071 15 S 3.751801 1.889266 1.889289 4.278025 5.568267 16 O 5.054299 2.761152 2.761133 5.456937 6.970322 17 O 3.906666 2.826685 2.826762 4.409076 5.334882 18 H 4.546316 3.592687 1.094921 2.616059 4.823190 19 H 3.310867 1.104029 2.728354 4.987269 5.985966 11 12 13 14 15 11 H 0.000000 12 H 2.486803 0.000000 13 H 4.823172 2.616081 0.000000 14 H 5.985935 4.987212 3.798303 0.000000 15 S 5.568308 4.278090 2.570610 2.471497 0.000000 16 O 6.970373 5.457030 3.255939 2.896018 1.444727 17 O 5.334935 4.409131 3.197905 3.701117 1.448969 18 H 5.894852 5.473163 4.625728 1.746721 2.570639 19 H 5.452056 3.547526 1.746723 2.459316 2.471487 16 17 18 19 16 O 0.000000 17 O 2.455820 0.000000 18 H 3.255893 3.198039 0.000000 19 H 2.896038 3.701064 3.798318 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2889704 0.7346375 0.6772529 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1604052006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692532575699E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003526923 0.000477286 0.008941277 2 6 0.003527500 -0.000476700 0.008942554 3 6 0.001176547 -0.000805007 -0.002138865 4 6 -0.000587449 0.000608935 -0.003377459 5 6 -0.000586517 -0.000608782 -0.003376179 6 6 0.001177614 0.000804931 -0.002137550 7 6 0.011302140 -0.006122044 0.017925360 8 6 0.011305442 0.006124939 0.017931493 9 1 -0.000049848 -0.000066633 -0.000277639 10 1 -0.000012974 -0.000037332 -0.000310639 11 1 -0.000012806 0.000037371 -0.000310389 12 1 -0.000049641 0.000066613 -0.000277366 13 1 0.001247963 -0.000756892 0.002618058 14 1 -0.000062220 -0.001373996 0.001054416 15 16 -0.021110020 -0.000001687 -0.030435483 16 8 -0.007417117 0.000000861 -0.003799567 17 8 -0.004561378 -0.000002945 -0.014644697 18 1 0.001248260 0.000757105 0.002618648 19 1 -0.000062421 0.001373975 0.001054027 ------------------------------------------------------------------- Cartesian Forces: Max 0.030435483 RMS 0.007129284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001711 at pt 33 Maximum DWI gradient std dev = 0.001979340 at pt 36 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 4.15222 # 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 -0.714764 0.710597 -0.594535 2 6 0 -0.714758 -0.710616 -0.594510 3 6 0 -1.822510 -1.410852 -0.113696 4 6 0 -2.909572 -0.699273 0.411318 5 6 0 -2.909602 0.699263 0.411243 6 6 0 -1.822552 1.410835 -0.113808 7 6 0 0.659202 1.261671 -0.779302 8 6 0 0.659202 -1.261680 -0.779312 9 1 0 -1.821695 -2.498834 -0.097787 10 1 0 -3.751431 -1.241811 0.839916 11 1 0 -3.751493 1.241811 0.839767 12 1 0 -1.821775 2.498819 -0.097988 13 1 0 0.768965 2.306436 -0.466765 14 1 0 0.993219 -1.243839 -1.832518 15 16 0 1.633046 0.000005 0.193046 16 8 0 3.025086 -0.000033 -0.193007 17 8 0 1.374688 0.000064 1.618347 18 1 0 0.768988 -2.306449 -0.466806 19 1 0 0.993230 1.243864 -1.832505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421213 0.000000 3 C 2.441076 1.395932 0.000000 4 C 2.795828 2.414338 1.401316 0.000000 5 C 2.414338 2.795825 2.431031 1.398536 0.000000 6 C 1.395932 2.441073 2.821687 2.431034 1.401317 7 C 1.491846 2.410774 3.707331 4.242526 3.803953 8 C 2.410768 1.491841 2.573751 3.803952 4.242532 9 H 3.431108 2.160964 1.088099 2.163582 3.416208 10 H 3.884700 3.400166 2.158399 1.089390 2.158751 11 H 3.400166 3.884698 3.415653 2.158750 1.089390 12 H 2.160965 3.431107 3.909702 3.416209 2.163582 13 H 2.182769 3.364573 4.545176 4.830833 4.109228 14 H 2.875696 2.175816 3.303115 4.534658 4.903276 15 S 2.576323 2.576318 3.745060 4.601306 4.601328 16 O 3.827885 3.827868 5.049346 6.006190 6.006218 17 O 3.125302 3.125314 3.900350 4.505649 4.505676 18 H 3.364581 2.182772 2.764534 4.109249 4.830870 19 H 2.175819 2.875734 4.234408 4.903303 4.534654 6 7 8 9 10 6 C 0.000000 7 C 2.573759 0.000000 8 C 3.707336 2.523351 0.000000 9 H 3.909703 4.556393 2.854799 0.000000 10 H 3.415655 5.323812 4.698508 2.486619 0.000000 11 H 2.158399 4.698512 5.323825 4.312256 2.483622 12 H 1.088099 2.854815 4.556402 4.997653 4.312256 13 H 2.764533 1.096020 3.583460 5.471589 5.893340 14 H 4.234362 2.738323 1.105047 3.536671 5.445513 15 S 3.745099 1.866986 1.867003 4.273642 5.563555 16 O 5.049398 2.744640 2.744616 5.453840 6.966358 17 O 3.900382 2.802194 2.802264 4.405278 5.331539 18 H 4.545206 3.583461 1.096018 2.623895 4.824435 19 H 3.303094 1.105047 2.738346 4.994080 5.986002 11 12 13 14 15 11 H 0.000000 12 H 2.486618 0.000000 13 H 4.824416 2.623917 0.000000 14 H 5.985971 4.994023 3.810514 0.000000 15 S 5.563596 4.273706 2.549826 2.461592 0.000000 16 O 6.966407 5.453930 3.238028 2.891978 1.444580 17 O 5.331590 4.405332 3.167639 3.687991 1.448527 18 H 5.893389 5.471625 4.612885 1.744875 2.549849 19 H 5.445497 3.536625 1.744878 2.487702 2.461586 16 17 18 19 16 O 0.000000 17 O 2.450473 0.000000 18 H 3.237978 3.167765 0.000000 19 H 2.892001 3.687943 3.810530 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3063842 0.7373036 0.6783146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5371026041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.000207 0.000000 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723077013113E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003533558 0.000426749 0.008526434 2 6 0.003534120 -0.000426144 0.008527702 3 6 0.001062887 -0.000769903 -0.001656196 4 6 -0.000498122 0.000410985 -0.003532863 5 6 -0.000497227 -0.000410863 -0.003531559 6 6 0.001063834 0.000769866 -0.001654971 7 6 0.008344406 -0.002981713 0.015046440 8 6 0.008347163 0.002984052 0.015051981 9 1 -0.000050263 -0.000063925 -0.000284292 10 1 -0.000053999 -0.000020115 -0.000378335 11 1 -0.000053834 0.000020141 -0.000378081 12 1 -0.000050079 0.000063905 -0.000284051 13 1 0.000937738 -0.000535506 0.002395234 14 1 -0.000024796 -0.001392546 0.000995367 15 16 -0.015521069 -0.000001220 -0.024768458 16 8 -0.006057944 0.000000861 -0.004755252 17 8 -0.004929364 -0.000002803 -0.012709902 18 1 0.000937980 0.000535686 0.002395809 19 1 -0.000024988 0.001392492 0.000994991 ------------------------------------------------------------------- Cartesian Forces: Max 0.024768458 RMS 0.005826742 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001355 at pt 33 Maximum DWI gradient std dev = 0.002350863 at pt 36 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24402 NET REACTION COORDINATE UP TO THIS POINT = 4.39623 # 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 -0.711178 0.710995 -0.585977 2 6 0 -0.711172 -0.711014 -0.585951 3 6 0 -1.821470 -1.411617 -0.115159 4 6 0 -2.910085 -0.698917 0.407596 5 6 0 -2.910114 0.698908 0.407523 6 6 0 -1.821511 1.411600 -0.115270 7 6 0 0.666448 1.260016 -0.765084 8 6 0 0.666450 -1.260023 -0.765089 9 1 0 -1.822314 -2.499602 -0.101263 10 1 0 -3.752377 -1.241960 0.834816 11 1 0 -3.752437 1.241959 0.834670 12 1 0 -1.822391 2.499587 -0.101461 13 1 0 0.778562 2.301423 -0.438675 14 1 0 0.993074 -1.261083 -1.821555 15 16 0 1.628047 0.000004 0.184475 16 8 0 3.020946 -0.000032 -0.197056 17 8 0 1.370780 0.000062 1.609287 18 1 0 0.778588 -2.301434 -0.438709 19 1 0 0.993083 1.261107 -1.821546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422009 0.000000 3 C 2.441290 1.394723 0.000000 4 C 2.794679 2.412986 1.402247 0.000000 5 C 2.412987 2.794676 2.431595 1.397826 0.000000 6 C 1.394723 2.441288 2.823217 2.431598 1.402247 7 C 1.493773 2.411407 3.708067 4.243134 3.805475 8 C 2.411401 1.493768 2.575876 3.805474 4.243140 9 H 3.431837 2.160696 1.088074 2.164405 3.416524 10 H 3.883501 3.398443 2.158620 1.089435 2.158461 11 H 3.398443 3.883499 3.416471 2.158461 1.089435 12 H 2.160697 3.431836 3.911227 3.416525 2.164405 13 H 2.184144 3.363892 4.544391 4.829527 4.109797 14 H 2.884479 2.175717 3.294860 4.529878 4.903593 15 S 2.563412 2.563405 3.739201 4.597056 4.597077 16 O 3.819107 3.819089 5.044628 6.002598 6.002625 17 O 3.107919 3.107929 3.893201 4.500938 4.500964 18 H 3.363900 2.184148 2.767086 4.109818 4.829564 19 H 2.175720 2.884517 4.239919 4.903620 4.529874 6 7 8 9 10 6 C 0.000000 7 C 2.575884 0.000000 8 C 3.708071 2.520039 0.000000 9 H 3.911227 4.557337 2.858526 0.000000 10 H 3.416473 5.324057 4.699581 2.486574 0.000000 11 H 2.158619 4.699583 5.324069 4.312844 2.483919 12 H 1.088074 2.858540 4.557346 4.999188 4.312844 13 H 2.767085 1.097105 3.578129 5.470671 5.891243 14 H 4.239874 2.752954 1.105805 3.524165 5.438380 15 S 3.739238 1.847692 1.847704 4.270207 5.560070 16 O 5.044680 2.730209 2.730181 5.451073 6.963121 17 O 3.893233 2.778706 2.778768 4.401153 5.328148 18 H 4.544420 3.578132 1.097103 2.630177 4.824313 19 H 3.294840 1.105804 2.752978 5.002875 5.986735 11 12 13 14 15 11 H 0.000000 12 H 2.486573 0.000000 13 H 4.824295 2.630198 0.000000 14 H 5.986704 5.002819 3.827508 0.000000 15 S 5.560109 4.270269 2.531100 2.453098 0.000000 16 O 6.963169 5.451161 3.222322 2.888168 1.444207 17 O 5.328198 4.401207 3.137058 3.674755 1.447852 18 H 5.891292 5.470707 4.602857 1.743731 2.531118 19 H 5.438365 3.524120 1.743734 2.522189 2.453096 16 17 18 19 16 O 0.000000 17 O 2.446614 0.000000 18 H 3.222269 3.137175 0.000000 19 H 2.888195 3.674711 3.827525 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3225672 0.7399863 0.6791841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8890076249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.000160 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748422597981E-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=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.04D-07 Max=1.63D-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 0.003348295 0.000366763 0.007933701 2 6 0.003348795 -0.000366178 0.007934904 3 6 0.000940041 -0.000688958 -0.001178013 4 6 -0.000494143 0.000265592 -0.003619634 5 6 -0.000493295 -0.000265500 -0.003618328 6 6 0.000940881 0.000688965 -0.001176889 7 6 0.005695718 -0.000276156 0.012269904 8 6 0.005697810 0.000277785 0.012274686 9 1 -0.000047804 -0.000056439 -0.000274923 10 1 -0.000097439 -0.000005600 -0.000441705 11 1 -0.000097278 0.000005613 -0.000441450 12 1 -0.000047642 0.000056423 -0.000274712 13 1 0.000630562 -0.000341347 0.002133930 14 1 -0.000035044 -0.001391510 0.000906569 15 16 -0.010249782 -0.000000621 -0.019348533 16 8 -0.004597561 0.000000881 -0.005573387 17 8 -0.005037639 -0.000002606 -0.010546815 18 1 0.000630736 0.000341488 0.002134479 19 1 -0.000035212 0.001391407 0.000906217 ------------------------------------------------------------------- Cartesian Forces: Max 0.019348533 RMS 0.004648441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000901 at pt 33 Maximum DWI gradient std dev = 0.002843351 at pt 36 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24386 NET REACTION COORDINATE UP TO THIS POINT = 4.64010 # 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 -0.707169 0.711395 -0.576460 2 6 0 -0.707162 -0.711414 -0.576432 3 6 0 -1.820382 -1.412421 -0.116347 4 6 0 -2.910768 -0.698638 0.403023 5 6 0 -2.910795 0.698629 0.402952 6 6 0 -1.820422 1.412404 -0.116456 7 6 0 0.672199 1.260947 -0.751155 8 6 0 0.672204 -1.260952 -0.751154 9 1 0 -1.823010 -2.500408 -0.105182 10 1 0 -3.754184 -1.241958 0.827770 11 1 0 -3.754242 1.241958 0.827628 12 1 0 -1.823085 2.500392 -0.105377 13 1 0 0.785867 2.298103 -0.408667 14 1 0 0.992537 -1.281673 -1.809804 15 16 0 1.624310 0.000004 0.176503 16 8 0 3.017297 -0.000031 -0.202631 17 8 0 1.366103 0.000060 1.600370 18 1 0 0.785895 -2.298114 -0.408693 19 1 0 0.992544 1.281695 -1.809800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422809 0.000000 3 C 2.441627 1.393682 0.000000 4 C 2.793462 2.411509 1.402915 0.000000 5 C 2.411509 2.793459 2.432119 1.397267 0.000000 6 C 1.393682 2.441624 2.824825 2.432121 1.402916 7 C 1.495052 2.413166 3.709829 4.243790 3.806049 8 C 2.413160 1.495048 2.576608 3.806049 4.243795 9 H 3.432621 2.160485 1.088048 2.165147 3.416916 10 H 3.882236 3.396705 2.158705 1.089476 2.158160 11 H 3.396706 3.882234 3.417108 2.158159 1.089476 12 H 2.160485 3.432619 3.912829 3.416917 2.165147 13 H 2.185167 3.363699 4.543784 4.827464 4.108814 14 H 2.895248 2.176092 3.285940 4.524635 4.904476 15 S 2.551240 2.551233 3.734516 4.594164 4.594185 16 O 3.810187 3.810169 5.040380 5.999735 5.999761 17 O 3.089182 3.089189 3.885345 4.495936 4.495962 18 H 3.363708 2.185171 2.768140 4.108834 4.827500 19 H 2.176096 2.895285 4.247186 4.904503 4.524632 6 7 8 9 10 6 C 0.000000 7 C 2.576615 0.000000 8 C 3.709833 2.521899 0.000000 9 H 3.912829 4.559730 2.860004 0.000000 10 H 3.417110 5.324510 4.699604 2.486670 0.000000 11 H 2.158704 4.699606 5.324522 4.313362 2.483916 12 H 1.088048 2.860017 4.559738 5.000800 4.313362 13 H 2.768139 1.098141 3.577302 5.470288 5.888368 14 H 4.247142 2.772773 1.106247 3.509751 5.430445 15 S 3.734552 1.832223 1.832229 4.267953 5.558311 16 O 5.040430 2.718534 2.718503 5.448849 6.961111 17 O 3.885377 2.756993 2.757048 4.396782 5.325116 18 H 4.543813 3.577306 1.098139 2.634280 4.822512 19 H 3.285921 1.106246 2.772797 5.013718 5.988074 11 12 13 14 15 11 H 0.000000 12 H 2.486669 0.000000 13 H 4.822495 2.634300 0.000000 14 H 5.988044 5.013663 3.849766 0.000000 15 S 5.558348 4.268013 2.515287 2.446886 0.000000 16 O 6.961157 5.448934 3.209852 2.885353 1.443661 17 O 5.325164 4.396835 3.107074 3.662196 1.447089 18 H 5.888416 5.470323 4.596217 1.743263 2.515301 19 H 5.430431 3.509708 1.743266 2.563368 2.446888 16 17 18 19 16 O 0.000000 17 O 2.444843 0.000000 18 H 3.209797 3.107181 0.000000 19 H 2.885383 3.662157 3.849784 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3368761 0.7425655 0.6797724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1974862971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769331553868E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002997552 0.000300973 0.007182368 2 6 0.002997946 -0.000300457 0.007183436 3 6 0.000792124 -0.000572421 -0.000733025 4 6 -0.000589515 0.000166302 -0.003631143 5 6 -0.000588710 -0.000166239 -0.003629869 6 6 0.000792886 0.000572468 -0.000732010 7 6 0.003576320 0.001661405 0.009842657 8 6 0.003577737 -0.001660506 0.009846612 9 1 -0.000042539 -0.000045312 -0.000245633 10 1 -0.000139844 0.000004881 -0.000493365 11 1 -0.000139693 -0.000004878 -0.000493115 12 1 -0.000042399 0.000045300 -0.000245451 13 1 0.000362971 -0.000197131 0.001850355 14 1 -0.000072501 -0.001348235 0.000806857 15 16 -0.005779869 -0.000000036 -0.014628550 16 8 -0.003191565 0.000000929 -0.006158643 17 8 -0.004801344 -0.000002361 -0.008378890 18 1 0.000363074 0.000197240 0.001850869 19 1 -0.000072632 0.001348077 0.000806538 ------------------------------------------------------------------- Cartesian Forces: Max 0.014628550 RMS 0.003694343 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 = 0.000000440 at pt 33 Maximum DWI gradient std dev = 0.003450320 at pt 36 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24377 NET REACTION COORDINATE UP TO THIS POINT = 4.88387 # 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 -0.702974 0.711773 -0.566256 2 6 0 -0.702966 -0.711790 -0.566227 3 6 0 -1.819326 -1.413197 -0.117148 4 6 0 -2.911804 -0.698423 0.397573 5 6 0 -2.911831 0.698413 0.397503 6 6 0 -1.819365 1.413181 -0.117255 7 6 0 0.676371 1.264275 -0.737734 8 6 0 0.676378 -1.264279 -0.737727 9 1 0 -1.823735 -2.501179 -0.109175 10 1 0 -3.757096 -1.241825 0.818562 11 1 0 -3.757151 1.241824 0.818425 12 1 0 -1.823807 2.501163 -0.109367 13 1 0 0.790481 2.296415 -0.377654 14 1 0 0.991209 -1.305115 -1.797576 15 16 0 1.622049 0.000004 0.169341 16 8 0 3.014397 -0.000030 -0.209816 17 8 0 1.360980 0.000057 1.592008 18 1 0 0.790510 -2.296424 -0.377671 19 1 0 0.991214 1.305134 -1.797576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423563 0.000000 3 C 2.442015 1.392804 0.000000 4 C 2.792230 2.409991 1.403335 0.000000 5 C 2.409992 2.792227 2.432557 1.396836 0.000000 6 C 1.392805 2.442012 2.826378 2.432559 1.403335 7 C 1.495746 2.415951 3.712477 4.244538 3.805805 8 C 2.415946 1.495742 2.576011 3.805805 4.244543 9 H 3.433378 2.160308 1.088020 2.165784 3.417319 10 H 3.880970 3.395039 2.158675 1.089512 2.157843 11 H 3.395040 3.880968 3.417543 2.157843 1.089512 12 H 2.160309 3.433377 3.914371 3.417320 2.165784 13 H 2.185651 3.363814 4.543147 4.824619 4.106287 14 H 2.907617 2.176806 3.276374 4.518879 4.905733 15 S 2.540364 2.540355 3.731256 4.593007 4.593027 16 O 3.801652 3.801634 5.036914 5.998044 5.998069 17 O 3.069943 3.069947 3.877221 4.491240 4.491264 18 H 3.363823 2.185656 2.767527 4.106306 4.824653 19 H 2.176810 2.907654 4.255855 4.905759 4.518876 6 7 8 9 10 6 C 0.000000 7 C 2.576018 0.000000 8 C 3.712480 2.528554 0.000000 9 H 3.914371 4.563360 2.859294 0.000000 10 H 3.417545 5.325244 4.698748 2.486877 0.000000 11 H 2.158674 4.698750 5.325255 4.313770 2.483649 12 H 1.088020 2.859306 4.563367 5.002342 4.313771 13 H 2.767527 1.099087 3.580673 5.470203 5.884772 14 H 4.255812 2.797169 1.106375 3.493590 5.421678 15 S 3.731291 1.820843 1.820846 4.266956 5.558671 16 O 5.036962 2.709895 2.709862 5.447329 6.960800 17 O 3.877253 2.737633 2.737680 4.392336 5.323081 18 H 4.543175 3.580677 1.099086 2.635961 4.819116 19 H 3.276356 1.106373 2.797192 5.026197 5.989794 11 12 13 14 15 11 H 0.000000 12 H 2.486876 0.000000 13 H 4.819100 2.635982 0.000000 14 H 5.989765 5.026144 3.876531 0.000000 15 S 5.558706 4.267013 2.502841 2.443370 0.000000 16 O 6.960844 5.447410 3.201193 2.884010 1.443050 17 O 5.323127 4.392388 3.078685 3.650956 1.446423 18 H 5.884817 5.470237 4.592840 1.743302 2.502851 19 H 5.421664 3.493549 1.743305 2.610249 2.443375 16 17 18 19 16 O 0.000000 17 O 2.445478 0.000000 18 H 3.201136 3.078782 0.000000 19 H 2.884043 3.650923 3.876549 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3489855 0.7448849 0.6800074 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4483822801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000016 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786747502107E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=6.12D-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 0.002538778 0.000234999 0.006336973 2 6 0.002539031 -0.000234594 0.006337851 3 6 0.000612562 -0.000438583 -0.000353263 4 6 -0.000774188 0.000103010 -0.003575398 5 6 -0.000773436 -0.000102962 -0.003574199 6 6 0.000613280 0.000438653 -0.000352349 7 6 0.002094721 0.002683358 0.007923218 8 6 0.002095562 -0.002683069 0.007926409 9 1 -0.000035274 -0.000032899 -0.000197554 10 1 -0.000176516 0.000010828 -0.000526787 11 1 -0.000176373 -0.000010831 -0.000526552 12 1 -0.000035153 0.000032893 -0.000197401 13 1 0.000166707 -0.000111851 0.001569468 14 1 -0.000111982 -0.001250602 0.000712054 15 16 -0.002437261 0.000000398 -0.010891456 16 8 -0.002006570 0.000000998 -0.006447075 17 8 -0.004188562 -0.000002084 -0.006445645 18 1 0.000166748 0.000111938 0.001569937 19 1 -0.000112074 0.001250399 0.000711765 ------------------------------------------------------------------- Cartesian Forces: Max 0.010891456 RMS 0.002989438 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 = 0.000000109 at pt 32 Maximum DWI gradient std dev = 0.004197817 at pt 36 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 5.12770 # 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 -0.698871 0.712104 -0.555714 2 6 0 -0.698863 -0.712121 -0.555683 3 6 0 -1.818421 -1.413881 -0.117494 4 6 0 -2.913417 -0.698254 0.391269 5 6 0 -2.913442 0.698245 0.391201 6 6 0 -1.818458 1.413865 -0.117600 7 6 0 0.679184 1.269283 -0.724832 8 6 0 0.679191 -1.269287 -0.724821 9 1 0 -1.824432 -2.501847 -0.112734 10 1 0 -3.761276 -1.241608 0.807204 11 1 0 -3.761327 1.241608 0.807071 12 1 0 -1.824502 2.501831 -0.112923 13 1 0 0.792664 2.295876 -0.346592 14 1 0 0.988977 -1.330255 -1.785072 15 16 0 1.621228 0.000005 0.163042 16 8 0 3.012346 -0.000029 -0.218499 17 8 0 1.355974 0.000054 1.584467 18 1 0 0.792694 -2.295884 -0.346600 19 1 0 0.988980 1.330269 -1.785078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424226 0.000000 3 C 2.442384 1.392080 0.000000 4 C 2.791075 2.408559 1.403559 0.000000 5 C 2.408560 2.791072 2.432883 1.396500 0.000000 6 C 1.392080 2.442381 2.827746 2.432885 1.403559 7 C 1.496023 2.419419 3.715677 4.245428 3.805072 8 C 2.419414 1.496020 2.574455 3.805071 4.245433 9 H 3.434036 2.160145 1.087993 2.166299 3.417672 10 H 3.879802 3.393551 2.158571 1.089542 2.157525 11 H 3.393552 3.879800 3.417796 2.157524 1.089542 12 H 2.160146 3.434034 3.915719 3.417673 2.166299 13 H 2.185576 3.363989 4.542307 4.821234 4.102680 14 H 2.920853 2.177680 3.266388 4.512711 4.907122 15 S 2.531117 2.531109 3.729471 4.593762 4.593781 16 O 3.793940 3.793921 5.034430 5.997832 5.997856 17 O 3.051193 3.051195 3.869453 4.487656 4.487679 18 H 3.363999 2.185581 2.765563 4.102698 4.821266 19 H 2.177683 2.920887 4.265289 4.907147 4.512709 6 7 8 9 10 6 C 0.000000 7 C 2.574461 0.000000 8 C 3.715680 2.538570 0.000000 9 H 3.915719 4.567732 2.856919 0.000000 10 H 3.417798 5.326292 4.697405 2.487137 0.000000 11 H 2.158571 4.697407 5.326302 4.314054 2.483216 12 H 1.087993 2.856931 4.567738 5.003678 4.314054 13 H 2.765564 1.099926 3.586966 5.470104 5.880766 14 H 4.265249 2.824478 1.106263 3.476293 5.412269 15 S 3.729504 1.812963 1.812962 4.267070 5.561285 16 O 5.034475 2.703917 2.703884 5.446531 6.962437 17 O 3.869485 2.720634 2.720674 4.388050 5.322791 18 H 4.542334 3.586971 1.099925 2.635615 4.814707 19 H 3.266371 1.106261 2.824501 5.039557 5.991611 11 12 13 14 15 11 H 0.000000 12 H 2.487135 0.000000 13 H 4.814692 2.635637 0.000000 14 H 5.991583 5.039506 3.905968 0.000000 15 S 5.561317 4.267124 2.493446 2.442228 0.000000 16 O 6.962478 5.446609 3.196025 2.884037 1.442492 17 O 5.322835 4.388103 3.052393 3.641181 1.445963 18 H 5.880809 5.470136 4.591761 1.743608 2.493453 19 H 5.412256 3.476254 1.743611 2.660523 2.442234 16 17 18 19 16 O 0.000000 17 O 2.448317 0.000000 18 H 3.195969 3.052480 0.000000 19 H 2.884071 3.641151 3.905986 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3591726 0.7468115 0.6798608 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6397761780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000113 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801466378265E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.45D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.74D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.83D-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 0.002042223 0.000176444 0.005484192 2 6 0.002042356 -0.000176176 0.005484885 3 6 0.000408585 -0.000307291 -0.000058727 4 6 -0.001011809 0.000064573 -0.003473395 5 6 -0.001011090 -0.000064528 -0.003472306 6 6 0.000409281 0.000307374 -0.000057904 7 6 0.001179454 0.002928152 0.006496317 8 6 0.001179894 -0.002928262 0.006498883 9 1 -0.000027881 -0.000021684 -0.000138277 10 1 -0.000203970 0.000012961 -0.000540191 11 1 -0.000203838 -0.000012962 -0.000539970 12 1 -0.000027766 0.000021681 -0.000138138 13 1 0.000048729 -0.000075081 0.001312184 14 1 -0.000136854 -0.001106450 0.000628932 15 16 -0.000216804 0.000000592 -0.008114027 16 8 -0.001132477 0.000001072 -0.006445680 17 8 -0.003249853 -0.000001794 -0.004868056 18 1 0.000048728 0.000075160 0.001312609 19 1 -0.000136911 0.001106218 0.000628670 ------------------------------------------------------------------- Cartesian Forces: Max 0.008114027 RMS 0.002478178 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005019053 at pt 36 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 5.37167 # 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 -0.695088 0.712383 -0.545078 2 6 0 -0.695079 -0.712400 -0.545046 3 6 0 -1.817794 -1.414428 -0.117380 4 6 0 -2.915821 -0.698118 0.384118 5 6 0 -2.915844 0.698109 0.384053 6 6 0 -1.817831 1.414412 -0.117485 7 6 0 0.681007 1.275097 -0.712287 8 6 0 0.681015 -1.275101 -0.712270 9 1 0 -1.825085 -2.502372 -0.115401 10 1 0 -3.766809 -1.241369 0.793809 11 1 0 -3.766857 1.241369 0.793682 12 1 0 -1.825152 2.502356 -0.115586 13 1 0 0.793128 2.295847 -0.316102 14 1 0 0.985973 -1.355804 -1.772343 15 16 0 1.621643 0.000005 0.157527 16 8 0 3.011068 -0.000027 -0.228490 17 8 0 1.351773 0.000052 1.577828 18 1 0 0.793157 -2.295854 -0.316100 19 1 0 0.985975 1.355812 -1.772354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424783 0.000000 3 C 2.442688 1.391486 0.000000 4 C 2.790085 2.407331 1.403660 0.000000 5 C 2.407332 2.790082 2.433097 1.396227 0.000000 6 C 1.391486 2.442685 2.828841 2.433099 1.403661 7 C 1.496076 2.423164 3.719068 4.246510 3.804236 8 C 2.423160 1.496073 2.572422 3.804235 4.246514 9 H 3.434555 2.159979 1.087970 2.166693 3.417937 10 H 3.878819 3.392324 2.158442 1.089564 2.157224 11 H 3.392325 3.878817 3.417914 2.157224 1.089564 12 H 2.159980 3.434553 3.916792 3.417938 2.166692 13 H 2.185079 3.364033 4.541205 4.817721 4.098714 14 H 2.934202 2.178569 3.256294 4.506314 4.908439 15 S 2.523564 2.523555 3.729065 4.596444 4.596461 16 O 3.787261 3.787243 5.032970 5.999219 5.999241 17 O 3.033774 3.033774 3.862725 4.486061 4.486083 18 H 3.364044 2.185084 2.762873 4.098729 4.817750 19 H 2.178572 2.934233 4.274844 4.908463 4.506313 6 7 8 9 10 6 C 0.000000 7 C 2.572429 0.000000 8 C 3.719070 2.550198 0.000000 9 H 3.916792 4.572313 2.853592 0.000000 10 H 3.417916 5.327663 4.696014 2.487385 0.000000 11 H 2.158442 4.696017 5.327671 4.314222 2.482738 12 H 1.087970 2.853603 4.572318 5.004729 4.314222 13 H 2.762875 1.100665 3.594605 5.469756 5.876804 14 H 4.274806 2.852781 1.106013 3.458630 5.402515 15 S 3.729096 1.807548 1.807546 4.268058 5.566083 16 O 5.033014 2.699849 2.699816 5.446366 6.966035 17 O 3.862757 2.705604 2.705639 4.384242 5.325006 18 H 4.541231 3.594611 1.100665 2.634031 4.810106 19 H 3.256279 1.106012 2.852802 5.053032 5.993287 11 12 13 14 15 11 H 0.000000 12 H 2.487383 0.000000 13 H 4.810094 2.634054 0.000000 14 H 5.993261 5.052986 3.936036 0.000000 15 S 5.566113 4.268108 2.486293 2.442681 0.000000 16 O 6.966073 5.446439 3.193426 2.884896 1.442051 17 O 5.325047 4.384294 3.028156 3.632602 1.445713 18 H 5.876843 5.469787 4.591700 1.743994 2.486298 19 H 5.402504 3.458595 1.743997 2.711616 2.442688 16 17 18 19 16 O 0.000000 17 O 2.452763 0.000000 18 H 3.193372 3.028233 0.000000 19 H 2.884930 3.632576 3.936053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3680912 0.7482617 0.6793364 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7788600094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000194 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.814019523113E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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= 43 RMS=9.62D-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 0.001564127 0.000130380 0.004695171 2 6 0.001564160 -0.000130243 0.004695675 3 6 0.000195987 -0.000192536 0.000148020 4 6 -0.001255791 0.000041578 -0.003347445 5 6 -0.001255122 -0.000041525 -0.003346477 6 6 0.000196685 0.000192617 0.000148774 7 6 0.000655185 0.002691278 0.005434038 8 6 0.000655382 -0.002691621 0.005436128 9 1 -0.000022579 -0.000012915 -0.000078543 10 1 -0.000221305 0.000012729 -0.000536947 11 1 -0.000221187 -0.000012725 -0.000536752 12 1 -0.000022472 0.000012917 -0.000078423 13 1 -0.000008394 -0.000066958 0.001086764 14 1 -0.000144658 -0.000937380 0.000556220 15 16 0.001123636 0.000000602 -0.006078336 16 8 -0.000557741 0.000001132 -0.006220007 17 8 -0.002092799 -0.000001508 -0.003620975 18 1 -0.000008422 0.000067035 0.001087136 19 1 -0.000144691 0.000937144 0.000555981 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220007 RMS 0.002091673 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 = 0.005772809 at pt 36 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24405 NET REACTION COORDINATE UP TO THIS POINT = 5.61571 # 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 -0.691780 0.712612 -0.534472 2 6 0 -0.691772 -0.712628 -0.534439 3 6 0 -1.817570 -1.414822 -0.116848 4 6 0 -2.919190 -0.698001 0.376095 5 6 0 -2.919212 0.697992 0.376031 6 6 0 -1.817605 1.414806 -0.116951 7 6 0 0.682157 1.280999 -0.699942 8 6 0 0.682166 -1.281005 -0.699921 9 1 0 -1.825735 -2.502747 -0.116890 10 1 0 -3.773731 -1.241154 0.778497 11 1 0 -3.773775 1.241154 0.778374 12 1 0 -1.825799 2.502731 -0.117072 13 1 0 0.792600 2.295812 -0.286587 14 1 0 0.982404 -1.380652 -1.759416 15 16 0 1.623059 0.000006 0.152707 16 8 0 3.010404 -0.000025 -0.239592 17 8 0 1.349104 0.000049 1.572125 18 1 0 0.792629 -2.295818 -0.286574 19 1 0 0.982405 1.380653 -1.759432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425240 0.000000 3 C 2.442906 1.391000 0.000000 4 C 2.789322 2.406382 1.403706 0.000000 5 C 2.406384 2.789318 2.433213 1.395993 0.000000 6 C 1.391000 2.442903 2.829628 2.433215 1.403706 7 C 1.496045 2.426855 3.722377 4.247823 3.803614 8 C 2.426852 1.496042 2.570323 3.803612 4.247826 9 H 3.434932 2.159802 1.087956 2.166976 3.418098 10 H 3.878080 3.391402 2.158325 1.089579 2.156959 11 H 3.391403 3.878078 3.417948 2.156958 1.089579 12 H 2.159802 3.434930 3.917561 3.418099 2.166976 13 H 2.184343 3.363852 4.539890 4.814504 4.095075 14 H 2.947056 2.179379 3.246391 4.499873 4.909532 15 S 2.517639 2.517630 3.729923 4.600994 4.601009 16 O 3.781663 3.781646 5.032500 6.002194 6.002214 17 O 3.018395 3.018393 3.857761 4.487326 4.487347 18 H 3.363863 2.184347 2.760091 4.095088 4.814531 19 H 2.179382 2.947084 4.283997 4.909555 4.499872 6 7 8 9 10 6 C 0.000000 7 C 2.570330 0.000000 8 C 3.722379 2.562004 0.000000 9 H 3.917561 4.576703 2.849937 0.000000 10 H 3.417950 5.329351 4.694925 2.487573 0.000000 11 H 2.158324 4.694927 5.329358 4.314296 2.482308 12 H 1.087956 2.849949 4.576708 5.005478 4.314297 13 H 2.760094 1.101319 3.602313 5.469062 5.873322 14 H 4.283962 2.880455 1.105714 3.441312 5.392706 15 S 3.729952 1.803677 1.803675 4.269734 5.572919 16 O 5.032540 2.696976 2.696944 5.446734 6.971470 17 O 3.857792 2.692200 2.692229 4.381365 5.330466 18 H 4.539914 3.602318 1.101318 2.632003 4.806072 19 H 3.246378 1.105712 2.880475 5.066004 5.994647 11 12 13 14 15 11 H 0.000000 12 H 2.487572 0.000000 13 H 4.806062 2.632027 0.000000 14 H 5.994622 5.065961 3.965052 0.000000 15 S 5.572946 4.269782 2.480598 2.443945 0.000000 16 O 6.971505 5.446803 3.192449 2.885962 1.441744 17 O 5.330504 4.381416 3.005833 3.624910 1.445614 18 H 5.873358 5.469091 4.591629 1.744364 2.480602 19 H 5.392697 3.441281 1.744366 2.761306 2.443952 16 17 18 19 16 O 0.000000 17 O 2.458097 0.000000 18 H 3.192397 3.005900 0.000000 19 H 2.885995 3.624888 3.965068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3763450 0.7491812 0.6784457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8736025573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000256 0.000000 0.000565 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824777510551E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 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=5.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001138046 0.000096862 0.004010613 2 6 0.001138008 -0.000096841 0.004010971 3 6 -0.000008813 -0.000101235 0.000275175 4 6 -0.001466693 0.000027465 -0.003212704 5 6 -0.001466078 -0.000027402 -0.003211855 6 6 -0.000008127 0.000101307 0.000275877 7 6 0.000353979 0.002245764 0.004607910 8 6 0.000354050 -0.002246214 0.004609637 9 1 -0.000020924 -0.000006584 -0.000027812 10 1 -0.000229451 0.000011566 -0.000522778 11 1 -0.000229348 -0.000011550 -0.000522608 12 1 -0.000020820 0.000006588 -0.000027703 13 1 -0.000029485 -0.000069471 0.000893142 14 1 -0.000140986 -0.000766115 0.000489834 15 16 0.001866334 0.000000508 -0.004554458 16 8 -0.000217207 0.000001159 -0.005855414 17 8 -0.000841957 -0.000001242 -0.002620903 18 1 -0.000029523 0.000069543 0.000893462 19 1 -0.000141004 0.000765891 0.000489616 ------------------------------------------------------------------- Cartesian Forces: Max 0.005855414 RMS 0.001790850 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 = 0.006348289 at pt 36 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 5.85974 # 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 -0.689059 0.712797 -0.523963 2 6 0 -0.689051 -0.712813 -0.523929 3 6 0 -1.817854 -1.415064 -0.115977 4 6 0 -2.923611 -0.697895 0.367193 5 6 0 -2.923632 0.697887 0.367132 6 6 0 -1.817886 1.415049 -0.116078 7 6 0 0.682819 1.286510 -0.687765 8 6 0 0.682827 -1.286517 -0.687740 9 1 0 -1.826485 -2.502980 -0.117149 10 1 0 -3.782004 -1.240991 0.761416 11 1 0 -3.782046 1.240991 0.761298 12 1 0 -1.826545 2.502964 -0.117328 13 1 0 0.791596 2.295490 -0.258465 14 1 0 0.978439 -1.403896 -1.746414 15 16 0 1.625266 0.000006 0.148548 16 8 0 3.010177 -0.000022 -0.251593 17 8 0 1.348665 0.000047 1.567445 18 1 0 0.791624 -2.295495 -0.258442 19 1 0 0.978439 1.403891 -1.746436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425611 0.000000 3 C 2.443036 1.390603 0.000000 4 C 2.788806 2.405739 1.403739 0.000000 5 C 2.405741 2.788802 2.433249 1.395782 0.000000 6 C 1.390604 2.443033 2.830113 2.433251 1.403740 7 C 1.496003 2.430260 3.725427 4.249369 3.803389 8 C 2.430257 1.496001 2.568432 3.803388 4.249371 9 H 3.435180 2.159612 1.087951 2.167165 3.418158 10 H 3.877602 3.390788 2.158242 1.089589 2.156736 11 H 3.390789 3.877600 3.417936 2.156736 1.089589 12 H 2.159612 3.435177 3.918038 3.418160 2.167165 13 H 2.183516 3.363432 4.538474 4.811920 4.092264 14 H 2.958940 2.180043 3.236928 4.493525 4.910267 15 S 2.513253 2.513245 3.731953 4.607294 4.607308 16 O 3.777121 3.777105 5.032953 6.006643 6.006661 17 O 3.005714 3.005711 3.855293 4.492223 4.492243 18 H 3.363442 2.183520 2.757685 4.092275 4.811943 19 H 2.180046 2.958966 4.292337 4.910288 4.493525 6 7 8 9 10 6 C 0.000000 7 C 2.568438 0.000000 8 C 3.725429 2.573027 0.000000 9 H 3.918038 4.580659 2.846402 0.000000 10 H 3.417938 5.331326 4.694342 2.487679 0.000000 11 H 2.158241 4.694345 5.331332 4.314303 2.481982 12 H 1.087951 2.846413 4.580664 5.005944 4.314303 13 H 2.757689 1.101895 3.609277 5.468055 5.870663 14 H 4.292305 2.906272 1.105421 3.424921 5.383082 15 S 3.731979 1.800755 1.800752 4.272016 5.581600 16 O 5.032990 2.694811 2.694781 5.447583 6.978532 17 O 3.855324 2.680356 2.680381 4.380020 5.339815 18 H 4.538496 3.609282 1.101894 2.630115 4.803141 19 H 3.236917 1.105420 2.906289 5.077973 5.995544 11 12 13 14 15 11 H 0.000000 12 H 2.487678 0.000000 13 H 4.803133 2.630139 0.000000 14 H 5.995520 5.077934 3.991787 0.000000 15 S 5.581624 4.272059 2.475866 2.445447 0.000000 16 O 6.978563 5.447646 3.192417 2.886747 1.441559 17 O 5.339850 4.380070 2.985520 3.617981 1.445606 18 H 5.870694 5.468083 4.590985 1.744680 2.475869 19 H 5.383074 3.424893 1.744682 2.807787 2.445454 16 17 18 19 16 O 0.000000 17 O 2.463640 0.000000 18 H 3.192369 2.985577 0.000000 19 H 2.886778 3.617962 3.991802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3842667 0.7495320 0.6772033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9287245509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000306 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.834068003271E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-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= 42 RMS=9.32D-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 0.000779404 0.000072815 0.003445141 2 6 0.000779335 -0.000072884 0.003445389 3 6 -0.000193185 -0.000035025 0.000335162 4 6 -0.001620644 0.000018019 -0.003076887 5 6 -0.001620091 -0.000017933 -0.003076160 6 6 -0.000192514 0.000035089 0.000335815 7 6 0.000164701 0.001767713 0.003940449 8 6 0.000164714 -0.001768204 0.003941885 9 1 -0.000023175 -0.000002141 0.000008501 10 1 -0.000230082 0.000010401 -0.000502860 11 1 -0.000229995 -0.000010387 -0.000502714 12 1 -0.000023074 0.000002145 0.000008599 13 1 -0.000033847 -0.000071355 0.000729967 14 1 -0.000132086 -0.000609374 0.000427201 15 16 0.002233478 0.000000371 -0.003382209 16 8 -0.000040464 0.000001145 -0.005431578 17 8 0.000383509 -0.000000992 -0.001802943 18 1 -0.000033888 0.000071422 0.000730236 19 1 -0.000132096 0.000609175 0.000427007 ------------------------------------------------------------------- Cartesian Forces: Max 0.005431578 RMS 0.001561504 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 = 0.006618878 at pt 36 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24398 NET REACTION COORDINATE UP TO THIS POINT = 6.10372 # 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 -0.686991 0.712943 -0.513622 2 6 0 -0.686983 -0.712960 -0.513588 3 6 0 -1.818714 -1.415175 -0.114887 4 6 0 -2.929045 -0.697798 0.357489 5 6 0 -2.929063 0.697789 0.357430 6 6 0 -1.818744 1.415160 -0.114986 7 6 0 0.683069 1.291349 -0.675853 8 6 0 0.683077 -1.291357 -0.675823 9 1 0 -1.827469 -2.503094 -0.116359 10 1 0 -3.791471 -1.240888 0.742829 11 1 0 -3.791509 1.240888 0.742717 12 1 0 -1.827526 2.503078 -0.116534 13 1 0 0.790399 2.294809 -0.232214 14 1 0 0.974189 -1.424842 -1.733575 15 16 0 1.628070 0.000007 0.145063 16 8 0 3.010212 -0.000020 -0.264238 17 8 0 1.350990 0.000045 1.563902 18 1 0 0.790425 -2.294814 -0.232180 19 1 0 0.974189 1.424829 -1.733602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425903 0.000000 3 C 2.443087 1.390282 0.000000 4 C 2.788517 2.405379 1.403782 0.000000 5 C 2.405380 2.788514 2.433224 1.395587 0.000000 6 C 1.390283 2.443084 2.830335 2.433226 1.403783 7 C 1.495973 2.433233 3.728119 4.251101 3.803614 8 C 2.433231 1.495970 2.566892 3.803612 4.251103 9 H 3.435317 2.159417 1.087955 2.167278 3.418134 10 H 3.877361 3.390448 2.158200 1.089593 2.156559 11 H 3.390449 3.877358 3.417905 2.156559 1.089593 12 H 2.159418 3.435315 3.918264 3.418135 2.167278 13 H 2.182698 3.362811 4.537094 4.810167 4.090544 14 H 2.969500 2.180513 3.228088 4.487357 4.910524 15 S 2.510309 2.510301 3.735054 4.615122 4.615134 16 O 3.773568 3.773554 5.034233 6.012338 6.012354 17 O 2.996280 2.996276 3.855931 4.501235 4.501253 18 H 3.362821 2.182701 2.755926 4.090553 4.810188 19 H 2.180516 2.969523 4.299554 4.910543 4.487357 6 7 8 9 10 6 C 0.000000 7 C 2.566899 0.000000 8 C 3.728121 2.582706 0.000000 9 H 3.918264 4.584063 2.843264 0.000000 10 H 3.417907 5.333515 4.694327 2.487704 0.000000 11 H 2.158200 4.694329 5.333520 4.314263 2.481775 12 H 1.087955 2.843275 4.584067 5.006172 4.314263 13 H 2.755931 1.102392 3.615093 5.466858 5.869020 14 H 4.299525 2.929372 1.105171 3.409883 5.373819 15 S 3.735079 1.798470 1.798467 4.274881 5.591830 16 O 5.034266 2.693076 2.693049 5.448891 6.986905 17 O 3.855961 2.670223 2.670243 4.380820 5.353408 18 H 4.537114 3.615098 1.102391 2.628719 4.801581 19 H 3.228078 1.105170 2.929388 5.088550 5.995855 11 12 13 14 15 11 H 0.000000 12 H 2.487703 0.000000 13 H 4.801575 2.628743 0.000000 14 H 5.995833 5.088516 4.015429 0.000000 15 S 5.591852 4.274920 2.471872 2.446842 0.000000 16 O 6.986932 5.448948 3.192936 2.886946 1.441473 17 O 5.353441 4.380868 2.967531 3.611874 1.445641 18 H 5.869048 5.466883 4.589623 1.744937 2.471874 19 H 5.373813 3.409859 1.744938 2.849672 2.446848 16 17 18 19 16 O 0.000000 17 O 2.468829 0.000000 18 H 3.192893 2.967578 0.000000 19 H 2.886974 3.611859 4.015443 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3919206 0.7493055 0.6756398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9466957252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842217110093E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-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= 42 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 0.000491766 0.000054870 0.002995243 2 6 0.000491681 -0.000055001 0.002995418 3 6 -0.000349096 0.000008213 0.000342441 4 6 -0.001710982 0.000010888 -0.002943531 5 6 -0.001710493 -0.000010789 -0.002942899 6 6 -0.000348465 -0.000008163 0.000343049 7 6 0.000031309 0.001343869 0.003399881 8 6 0.000031301 -0.001344356 0.003401078 9 1 -0.000028363 0.000000925 0.000029603 10 1 -0.000225160 0.000009593 -0.000480536 11 1 -0.000225085 -0.000009576 -0.000480411 12 1 -0.000028267 -0.000000921 0.000029694 13 1 -0.000032348 -0.000068431 0.000596841 14 1 -0.000121842 -0.000476690 0.000368784 15 16 0.002376197 0.000000250 -0.002469593 16 8 0.000028814 0.000001087 -0.005011800 17 8 0.001483268 -0.000000774 -0.001138941 18 1 -0.000032386 0.000068488 0.000597065 19 1 -0.000121849 0.000476516 0.000368613 ------------------------------------------------------------------- Cartesian Forces: Max 0.005011800 RMS 0.001396992 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 = 0.006471137 at pt 47 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24394 NET REACTION COORDINATE UP TO THIS POINT = 6.34766 # 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 -0.685587 0.713052 -0.503538 2 6 0 -0.685579 -0.713069 -0.503503 3 6 0 -1.820160 -1.415187 -0.113726 4 6 0 -2.935316 -0.697709 0.347159 5 6 0 -2.935333 0.697701 0.347103 6 6 0 -1.820188 1.415172 -0.113823 7 6 0 0.682941 1.295401 -0.664344 8 6 0 0.682949 -1.295411 -0.664310 9 1 0 -1.828804 -2.503118 -0.114872 10 1 0 -3.801834 -1.240836 0.723154 11 1 0 -3.801868 1.240836 0.723047 12 1 0 -1.828857 2.503103 -0.115043 13 1 0 0.789135 2.293828 -0.208211 14 1 0 0.969750 -1.443090 -1.721157 15 16 0 1.631283 0.000007 0.142263 16 8 0 3.010352 -0.000017 -0.277245 17 8 0 1.356283 0.000043 1.561556 18 1 0 0.789159 -2.293832 -0.208168 19 1 0 0.969748 1.443070 -1.721190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426120 0.000000 3 C 2.443074 1.390025 0.000000 4 C 2.788406 2.405239 1.403838 0.000000 5 C 2.405240 2.788403 2.433160 1.395409 0.000000 6 C 1.390026 2.443071 2.830360 2.433162 1.403839 7 C 1.495947 2.435706 3.730413 4.252929 3.804231 8 C 2.435705 1.495945 2.565745 3.804229 4.252930 9 H 3.435368 2.159230 1.087966 2.167336 3.418050 10 H 3.877299 3.390320 2.158193 1.089594 2.156424 11 H 3.390321 3.877296 3.417867 2.156423 1.089594 12 H 2.159231 3.435366 3.918300 3.418051 2.167336 13 H 2.181943 3.362054 4.535873 4.809289 4.089945 14 H 2.978537 2.180763 3.219971 4.481413 4.910229 15 S 2.508660 2.508653 3.739086 4.624133 4.624144 16 O 3.770894 3.770881 5.036199 6.018939 6.018953 17 O 2.990356 2.990351 3.859953 4.514359 4.514376 18 H 3.362063 2.181946 2.754902 4.089952 4.809307 19 H 2.180765 2.978557 4.305481 4.910247 4.481413 6 7 8 9 10 6 C 0.000000 7 C 2.565750 0.000000 8 C 3.730415 2.590811 0.000000 9 H 3.918300 4.586887 2.840659 0.000000 10 H 3.417869 5.335809 4.694818 2.487668 0.000000 11 H 2.158193 4.694821 5.335812 4.314196 2.481672 12 H 1.087966 2.840669 4.586891 5.006221 4.314197 13 H 2.754907 1.102811 3.619660 5.465621 5.868414 14 H 4.305455 2.949313 1.104984 3.396427 5.365033 15 S 3.739108 1.796667 1.796665 4.278312 5.603203 16 O 5.036228 2.691616 2.691593 5.450625 6.996164 17 O 3.859981 2.661950 2.661966 4.384177 5.371114 18 H 4.535891 3.619664 1.102811 2.627972 4.801394 19 H 3.219962 1.104983 2.949326 5.097505 5.995512 11 12 13 14 15 11 H 0.000000 12 H 2.487667 0.000000 13 H 4.801390 2.627994 0.000000 14 H 5.995493 5.097474 4.035615 0.000000 15 S 5.603222 4.278348 2.468535 2.447956 0.000000 16 O 6.996188 5.450675 3.193791 2.886417 1.441465 17 O 5.371144 4.384223 2.952149 3.606695 1.445689 18 H 5.868439 5.465644 4.587660 1.745139 2.468536 19 H 5.365027 3.396405 1.745140 2.886160 2.447962 16 17 18 19 16 O 0.000000 17 O 2.473284 0.000000 18 H 3.193753 2.952189 0.000000 19 H 2.886441 3.606682 4.035627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3992204 0.7485415 0.6738108 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9305072851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000378 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849533280059E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-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=4.87D-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 0.000271100 0.000040870 0.002645982 2 6 0.000271006 -0.000041038 0.002646107 3 6 -0.000472704 0.000033226 0.000312964 4 6 -0.001744873 0.000005222 -0.002814757 5 6 -0.001744446 -0.000005120 -0.002814211 6 6 -0.000472126 -0.000033190 0.000313523 7 6 -0.000068197 0.001003979 0.002974493 8 6 -0.000068211 -0.001004436 0.002975491 9 1 -0.000034904 0.000002914 0.000038163 10 1 -0.000216783 0.000009061 -0.000457554 11 1 -0.000216719 -0.000009043 -0.000457447 12 1 -0.000034815 -0.000002910 0.000038246 13 1 -0.000029766 -0.000061544 0.000492860 14 1 -0.000111990 -0.000371424 0.000317202 15 16 0.002392578 0.000000163 -0.001764123 16 8 0.000031812 0.000000993 -0.004637507 17 8 0.002390834 -0.000000589 -0.000619533 18 1 -0.000029800 0.000061590 0.000493045 19 1 -0.000111996 0.000371276 0.000317058 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637507 RMS 0.001287016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005932946 at pt 47 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24397 NET REACTION COORDINATE UP TO THIS POINT = 6.59163 # 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 -0.684796 0.713125 -0.493788 2 6 0 -0.684789 -0.713143 -0.493753 3 6 0 -1.822139 -1.415135 -0.112629 4 6 0 -2.942169 -0.697630 0.336438 5 6 0 -2.942185 0.697622 0.336384 6 6 0 -1.822165 1.415119 -0.112724 7 6 0 0.682475 1.298681 -0.653328 8 6 0 0.682483 -1.298693 -0.653290 9 1 0 -1.830543 -2.503082 -0.113080 10 1 0 -3.812726 -1.240822 0.702882 11 1 0 -3.812757 1.240823 0.702778 12 1 0 -1.830592 2.503067 -0.113248 13 1 0 0.787844 2.292649 -0.186547 14 1 0 0.965215 -1.458623 -1.709326 15 16 0 1.634734 0.000007 0.140121 16 8 0 3.010465 -0.000014 -0.290365 17 8 0 1.364358 0.000042 1.560343 18 1 0 0.787867 -2.292652 -0.186495 19 1 0 0.965213 1.458596 -1.709363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426268 0.000000 3 C 2.443015 1.389825 0.000000 4 C 2.788412 2.405250 1.403903 0.000000 5 C 2.405251 2.788409 2.433076 1.395252 0.000000 6 C 1.389825 2.443012 2.830254 2.433078 1.403903 7 C 1.495914 2.437686 3.732324 4.254755 3.805123 8 C 2.437684 1.495912 2.564957 3.805121 4.254756 9 H 3.435355 2.159062 1.087980 2.167357 3.417934 10 H 3.877354 3.390335 2.158212 1.089590 2.156323 11 H 3.390336 3.877351 3.417830 2.156323 1.089590 12 H 2.159062 3.435353 3.918210 3.417935 2.167357 13 H 2.181275 3.361221 4.534879 4.809187 4.090315 14 H 2.986061 2.180796 3.212580 4.475703 4.909388 15 S 2.508107 2.508100 3.743859 4.633928 4.633937 16 O 3.768939 3.768928 5.038672 6.026061 6.026073 17 O 2.987804 2.987799 3.867211 4.531100 4.531115 18 H 3.361229 2.181278 2.754564 4.090321 4.809203 19 H 2.180798 2.986078 4.310130 4.909405 4.475703 6 7 8 9 10 6 C 0.000000 7 C 2.564962 0.000000 8 C 3.732325 2.597374 0.000000 9 H 3.918210 4.589176 2.838606 0.000000 10 H 3.417831 5.338091 4.695685 2.487597 0.000000 11 H 2.158212 4.695688 5.338094 4.314119 2.481645 12 H 1.087980 2.838616 4.589180 5.006149 4.314119 13 H 2.754569 1.103159 3.623077 5.464466 5.868709 14 H 4.310107 2.966109 1.104864 3.384547 5.356762 15 S 3.743878 1.795247 1.795245 4.282256 5.615263 16 O 5.038698 2.690333 2.690312 5.452719 7.005861 17 O 3.867237 2.655517 2.655529 4.390144 5.392326 18 H 4.534896 3.623081 1.103158 2.627878 4.802374 19 H 3.212573 1.104863 2.966120 5.104828 5.994538 11 12 13 14 15 11 H 0.000000 12 H 2.487596 0.000000 13 H 4.802370 2.627899 0.000000 14 H 5.994520 5.104800 4.052451 0.000000 15 S 5.615280 4.282288 2.465794 2.448736 0.000000 16 O 7.005881 5.452763 3.194860 2.885141 1.441511 17 O 5.392353 4.390188 2.939394 3.602464 1.445730 18 H 5.868730 5.464486 4.585301 1.745299 2.465795 19 H 5.356757 3.384528 1.745300 2.917219 2.448741 16 17 18 19 16 O 0.000000 17 O 2.476851 0.000000 18 H 3.194827 2.939426 0.000000 19 H 2.885161 3.602454 4.052461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4060621 0.7473276 0.6717904 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8851707740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856272223660E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-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=8.66D-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 0.000108414 0.000029820 0.002377213 2 6 0.000108325 -0.000030001 0.002377302 3 6 -0.000564124 0.000045814 0.000262287 4 6 -0.001736431 0.000000950 -0.002692381 5 6 -0.001736062 -0.000000854 -0.002691907 6 6 -0.000563603 -0.000045791 0.000262797 7 6 -0.000141734 0.000748325 0.002652271 8 6 -0.000141747 -0.000748738 0.002653103 9 1 -0.000041320 0.000004036 0.000038284 10 1 -0.000206765 0.000008601 -0.000434870 11 1 -0.000206710 -0.000008584 -0.000434778 12 1 -0.000041238 -0.000004033 0.000038358 13 1 -0.000027760 -0.000053506 0.000415066 14 1 -0.000103140 -0.000292290 0.000275066 15 16 0.002343691 0.000000107 -0.001227660 16 8 -0.000002481 0.000000876 -0.004326544 17 8 0.003083619 -0.000000439 -0.000233774 18 1 -0.000027788 0.000053543 0.000415220 19 1 -0.000103146 0.000292165 0.000274945 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326544 RMS 0.001216209 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 = 0.005222862 at pt 47 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.83567 # 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 -0.684521 0.713168 -0.484410 2 6 0 -0.684514 -0.713186 -0.484375 3 6 0 -1.824554 -1.415044 -0.111695 4 6 0 -2.949354 -0.697562 0.325539 5 6 0 -2.949369 0.697555 0.325486 6 6 0 -1.824578 1.415029 -0.111788 7 6 0 0.681729 1.301297 -0.642796 8 6 0 0.681737 -1.301310 -0.642755 9 1 0 -1.832678 -2.503009 -0.111303 10 1 0 -3.823812 -1.240833 0.682435 11 1 0 -3.823840 1.240835 0.682336 12 1 0 -1.832723 2.502993 -0.111467 13 1 0 0.786528 2.291356 -0.166989 14 1 0 0.960673 -1.471762 -1.698095 15 16 0 1.638295 0.000007 0.138558 16 8 0 3.010457 -0.000012 -0.303444 17 8 0 1.374763 0.000040 1.560089 18 1 0 0.786550 -2.291359 -0.166930 19 1 0 0.960671 1.471729 -1.698137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426354 0.000000 3 C 2.442924 1.389672 0.000000 4 C 2.788485 2.405350 1.403969 0.000000 5 C 2.405351 2.788482 2.432984 1.395118 0.000000 6 C 1.389672 2.442922 2.830073 2.432986 1.403970 7 C 1.495867 2.439233 3.733902 4.256510 3.806171 8 C 2.439232 1.495866 2.564460 3.806170 4.256510 9 H 3.435297 2.158919 1.087995 2.167356 3.417805 10 H 3.877474 3.390436 2.158246 1.089585 2.156250 11 H 3.390436 3.877471 3.417795 2.156250 1.089585 12 H 2.158919 3.435295 3.918046 3.417806 2.167356 13 H 2.180692 3.360353 4.534116 4.809681 4.091412 14 H 2.992258 2.180641 3.205834 4.470212 4.908080 15 S 2.508417 2.508411 3.749175 4.644146 4.644154 16 O 3.767523 3.767514 5.041470 6.033370 6.033380 17 O 2.988174 2.988168 3.877236 4.550688 4.550702 18 H 3.360360 2.180694 2.754785 4.091417 4.809695 19 H 2.180643 2.992274 4.313668 4.908094 4.470213 6 7 8 9 10 6 C 0.000000 7 C 2.564465 0.000000 8 C 3.733904 2.602606 0.000000 9 H 3.918046 4.591020 2.837041 0.000000 10 H 3.417796 5.340277 4.696782 2.487513 0.000000 11 H 2.158246 4.696784 5.340280 4.314042 2.481668 12 H 1.087995 2.837050 4.591023 5.006002 4.314042 13 H 2.754790 1.103446 3.625546 5.463449 5.869678 14 H 4.313648 2.980154 1.104809 3.374047 5.348977 15 S 3.749193 1.794125 1.794123 4.286627 5.627619 16 O 5.041491 2.689152 2.689135 5.455077 7.015614 17 O 3.877261 2.650711 2.650721 4.398464 5.416201 18 H 4.534130 3.625549 1.103446 2.628354 4.804213 19 H 3.205828 1.104808 2.980164 5.110712 5.993029 11 12 13 14 15 11 H 0.000000 12 H 2.487512 0.000000 13 H 4.804211 2.628373 0.000000 14 H 5.993013 5.110688 4.066408 0.000000 15 S 5.627634 4.286655 2.463564 2.449198 0.000000 16 O 7.015631 5.455115 3.196068 2.883178 1.441595 17 O 5.416226 4.398505 2.928984 3.599089 1.445753 18 H 5.869697 5.463468 4.582715 1.745430 2.463564 19 H 5.348973 3.374030 1.745432 2.943491 2.449202 16 17 18 19 16 O 0.000000 17 O 2.479566 0.000000 18 H 3.196040 2.929010 0.000000 19 H 2.883195 3.599081 4.066417 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4124003 0.7457742 0.6696514 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8170737125 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000413 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862615985758E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-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 -0.000007632 0.000021124 0.002168720 2 6 -0.000007712 -0.000021303 0.002168786 3 6 -0.000626889 0.000051139 0.000203268 4 6 -0.001699890 -0.000002189 -0.002577862 5 6 -0.001699570 0.000002270 -0.002577446 6 6 -0.000626426 -0.000051127 0.000203730 7 6 -0.000194009 0.000564383 0.002415572 8 6 -0.000194019 -0.000564742 0.002416269 9 1 -0.000046702 0.000004541 0.000033753 10 1 -0.000196270 0.000008099 -0.000413148 11 1 -0.000196223 -0.000008084 -0.000413067 12 1 -0.000046628 -0.000004540 0.000033821 13 1 -0.000026660 -0.000046526 0.000358765 14 1 -0.000095413 -0.000235183 0.000243143 15 16 0.002265132 0.000000071 -0.000827081 16 8 -0.000055544 0.000000753 -0.004077770 17 8 0.003576560 -0.000000319 0.000038608 18 1 -0.000026683 0.000046555 0.000358895 19 1 -0.000095419 0.000235077 0.000243042 ------------------------------------------------------------------- Cartesian Forces: Max 0.004077770 RMS 0.001169114 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004582421 at pt 47 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24413 NET REACTION COORDINATE UP TO THIS POINT = 7.07981 # 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 -0.684650 0.713184 -0.475397 2 6 0 -0.684644 -0.713203 -0.475361 3 6 0 -1.827302 -1.414933 -0.110974 4 6 0 -2.956676 -0.697506 0.314607 5 6 0 -2.956689 0.697499 0.314556 6 6 0 -1.827324 1.414918 -0.111064 7 6 0 0.680764 1.303389 -0.632665 8 6 0 0.680772 -1.303403 -0.632621 9 1 0 -1.835154 -2.502914 -0.109737 10 1 0 -3.834856 -1.240860 0.662094 11 1 0 -3.834881 1.240861 0.661999 12 1 0 -1.835195 2.502899 -0.109898 13 1 0 0.785172 2.290000 -0.149115 14 1 0 0.956190 -1.482998 -1.687367 15 16 0 1.641879 0.000007 0.137473 16 8 0 3.010270 -0.000009 -0.316417 17 8 0 1.386974 0.000040 1.560580 18 1 0 0.785193 -2.290002 -0.149050 19 1 0 0.956187 1.482960 -1.687413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426386 0.000000 3 C 2.442814 1.389558 0.000000 4 C 2.788594 2.405500 1.404032 0.000000 5 C 2.405501 2.788591 2.432892 1.395006 0.000000 6 C 1.389559 2.442812 2.829851 2.432893 1.404033 7 C 1.495804 2.440435 3.735215 4.258154 3.807282 8 C 2.440434 1.495803 2.564174 3.807280 4.258155 9 H 3.435207 2.158801 1.088010 2.167343 3.417676 10 H 3.877624 3.390585 2.158288 1.089578 2.156199 11 H 3.390585 3.877622 3.417763 2.156199 1.089578 12 H 2.158801 3.435206 3.917840 3.417677 2.167343 13 H 2.180181 3.359468 4.533542 4.810578 4.092991 14 H 2.997406 2.180339 3.199606 4.464910 4.906413 15 S 2.509376 2.509371 3.754863 4.654526 4.654534 16 O 3.766477 3.766469 5.044434 6.040624 6.040632 17 O 2.990887 2.990881 3.889449 4.572343 4.572356 18 H 3.359474 2.180183 2.755418 4.092995 4.810590 19 H 2.180341 2.997420 4.316336 4.906426 4.464911 6 7 8 9 10 6 C 0.000000 7 C 2.564179 0.000000 8 C 3.735216 2.606792 0.000000 9 H 3.917840 4.592520 2.835863 0.000000 10 H 3.417765 5.342324 4.697989 2.487431 0.000000 11 H 2.158288 4.697991 5.342326 4.313970 2.481721 12 H 1.088010 2.835870 4.592523 5.005813 4.313971 13 H 2.755422 1.103686 3.627289 5.462571 5.871089 14 H 4.316318 2.992024 1.104807 3.364632 5.341603 15 S 3.754879 1.793226 1.793224 4.291327 5.640001 16 O 5.044453 2.688021 2.688007 5.457598 7.025165 17 O 3.889472 2.647220 2.647228 4.408724 5.441932 18 H 4.533555 3.627292 1.103686 2.629277 4.806611 19 H 3.199600 1.104807 2.992033 5.115451 5.991116 11 12 13 14 15 11 H 0.000000 12 H 2.487430 0.000000 13 H 4.806609 2.629294 0.000000 14 H 5.991101 5.115429 4.078110 0.000000 15 S 5.640013 4.291352 2.461737 2.449391 0.000000 16 O 7.025180 5.457630 3.197373 2.880626 1.441703 17 O 5.441954 4.408761 2.920470 3.596406 1.445755 18 H 5.871106 5.462588 4.580003 1.745542 2.461737 19 H 5.341599 3.364617 1.745543 2.965958 2.449394 16 17 18 19 16 O 0.000000 17 O 2.481573 0.000000 18 H 3.197350 2.920491 0.000000 19 H 2.880639 3.596399 4.078118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4182516 0.7439856 0.6674517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7324920892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868677963293E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 42 RMS=8.19D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088366 0.000014399 0.002003780 2 6 -0.000088439 -0.000014563 0.002003828 3 6 -0.000666145 0.000052784 0.000144458 4 6 -0.001646328 -0.000004460 -0.002471854 5 6 -0.001646052 0.000004523 -0.002471488 6 6 -0.000665739 -0.000052783 0.000144876 7 6 -0.000229515 0.000435973 0.002244403 8 6 -0.000229521 -0.000436280 0.002244991 9 1 -0.000050711 0.000004685 0.000027257 10 1 -0.000185829 0.000007561 -0.000392840 11 1 -0.000185790 -0.000007548 -0.000392770 12 1 -0.000050646 -0.000004684 0.000027319 13 1 -0.000026324 -0.000041408 0.000318897 14 1 -0.000088682 -0.000195133 0.000220276 15 16 0.002175291 0.000000054 -0.000532154 16 8 -0.000116643 0.000000630 -0.003880167 17 8 0.003904471 -0.000000224 0.000221990 18 1 -0.000026344 0.000041431 0.000319006 19 1 -0.000088688 0.000195044 0.000220192 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904471 RMS 0.001134331 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 = 0.004116227 at pt 71 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.32401 # 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 -0.685084 0.713178 -0.466713 2 6 0 -0.685078 -0.713198 -0.466676 3 6 0 -1.830290 -1.414811 -0.110477 4 6 0 -2.964006 -0.697460 0.303723 5 6 0 -2.964018 0.697453 0.303673 6 6 0 -1.830310 1.414796 -0.110566 7 6 0 0.679636 1.305096 -0.622824 8 6 0 0.679645 -1.305111 -0.622777 9 1 0 -1.837904 -2.502807 -0.108474 10 1 0 -3.845714 -1.240895 0.642003 11 1 0 -3.845737 1.240897 0.641911 12 1 0 -1.837942 2.502791 -0.108632 13 1 0 0.783761 2.288602 -0.132467 14 1 0 0.951807 -1.492837 -1.676994 15 16 0 1.645441 0.000007 0.136766 16 8 0 3.009871 -0.000007 -0.329280 17 8 0 1.400521 0.000039 1.561610 18 1 0 0.783781 -2.288604 -0.132396 19 1 0 0.951804 1.492794 -1.677043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426376 0.000000 3 C 2.442691 1.389478 0.000000 4 C 2.788719 2.405676 1.404090 0.000000 5 C 2.405677 2.788717 2.432801 1.394913 0.000000 6 C 1.389478 2.442689 2.829608 2.432802 1.404090 7 C 1.495727 2.441380 3.736325 4.259677 3.808391 8 C 2.441380 1.495726 2.564031 3.808390 4.259678 9 H 3.435096 2.158707 1.088024 2.167323 3.417552 10 H 3.877788 3.390761 2.158335 1.089571 2.156166 11 H 3.390761 3.877786 3.417734 2.156165 1.089571 12 H 2.158707 3.435095 3.917611 3.417553 2.167323 13 H 2.179722 3.358569 4.533102 4.811713 4.094853 14 H 3.001782 2.179931 3.193764 4.459760 4.904498 15 S 2.510806 2.510801 3.760790 4.664905 4.664911 16 O 3.765663 3.765656 5.047445 6.047673 6.047680 17 O 2.995398 2.995393 3.903308 4.595420 4.595432 18 H 3.358575 2.179723 2.756331 4.094856 4.811724 19 H 2.179932 3.001794 4.318373 4.904509 4.459760 6 7 8 9 10 6 C 0.000000 7 C 2.564035 0.000000 8 C 3.736326 2.610207 0.000000 9 H 3.917611 4.593766 2.834966 0.000000 10 H 3.417735 5.344217 4.699220 2.487356 0.000000 11 H 2.158335 4.699222 5.344219 4.313907 2.481792 12 H 1.088024 2.834972 4.593769 5.005598 4.313907 13 H 2.756335 1.103891 3.628501 5.461804 5.872750 14 H 4.318356 3.002295 1.104846 3.356007 5.334551 15 S 3.760804 1.792487 1.792485 4.296267 5.652246 16 O 5.047461 2.686905 2.686893 5.460191 7.034362 17 O 3.903330 2.644730 2.644736 4.420499 5.468874 18 H 4.533114 3.628504 1.103891 2.630530 4.809326 19 H 3.193758 1.104846 3.002303 5.119346 5.988924 11 12 13 14 15 11 H 0.000000 12 H 2.487355 0.000000 13 H 4.809324 2.630545 0.000000 14 H 5.988911 5.119326 4.088164 0.000000 15 S 5.652258 4.296289 2.460212 2.449375 0.000000 16 O 7.034375 5.460218 3.198756 2.877586 1.441829 17 O 5.468894 4.420534 2.913385 3.594242 1.445740 18 H 5.872765 5.461819 4.577206 1.745640 2.460213 19 H 5.334548 3.355993 1.745641 2.985631 2.449377 16 17 18 19 16 O 0.000000 17 O 2.483037 0.000000 18 H 3.198736 2.913402 0.000000 19 H 2.877597 3.594237 4.088170 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4236673 0.7420453 0.6652313 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6366442862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874522431697E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=7.96D-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 -0.000143417 0.000009278 0.001869979 2 6 -0.000143481 -0.000009422 0.001870011 3 6 -0.000687177 0.000052792 0.000090517 4 6 -0.001583260 -0.000006131 -0.002374234 5 6 -0.001583026 0.000006172 -0.002373912 6 6 -0.000686823 -0.000052797 0.000090893 7 6 -0.000252438 0.000348067 0.002120579 8 6 -0.000252443 -0.000348321 0.002121077 9 1 -0.000053363 0.000004653 0.000020387 10 1 -0.000175647 0.000007035 -0.000374159 11 1 -0.000175613 -0.000007026 -0.000374097 12 1 -0.000053306 -0.000004653 0.000020443 13 1 -0.000026497 -0.000038035 0.000290986 14 1 -0.000082754 -0.000167570 0.000204432 15 16 0.002082691 0.000000043 -0.000317056 16 8 -0.000180057 0.000000514 -0.003720457 17 8 0.004105883 -0.000000150 0.000339173 18 1 -0.000026513 0.000038055 0.000291077 19 1 -0.000082760 0.000167496 0.000204360 ------------------------------------------------------------------- Cartesian Forces: Max 0.004105883 RMS 0.001105116 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 = 0.003814317 at pt 71 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 7.56826 # 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 -0.685742 0.713155 -0.458312 2 6 0 -0.685736 -0.713176 -0.458276 3 6 0 -1.833444 -1.414683 -0.110197 4 6 0 -2.971267 -0.697422 0.292919 5 6 0 -2.971277 0.697416 0.292871 6 6 0 -1.833462 1.414668 -0.110284 7 6 0 0.678390 1.306532 -0.613166 8 6 0 0.678398 -1.306548 -0.613118 9 1 0 -1.840861 -2.502691 -0.107540 10 1 0 -3.856314 -1.240936 0.622212 11 1 0 -3.856335 1.240938 0.622122 12 1 0 -1.840896 2.502676 -0.107694 13 1 0 0.782282 2.287165 -0.116641 14 1 0 0.947545 -1.501708 -1.666830 15 16 0 1.648954 0.000007 0.136349 16 8 0 3.009246 -0.000006 -0.342056 17 8 0 1.415036 0.000038 1.563011 18 1 0 0.782302 -2.287166 -0.116565 19 1 0 0.947542 1.501662 -1.666882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426331 0.000000 3 C 2.442560 1.389426 0.000000 4 C 2.788853 2.405866 1.404139 0.000000 5 C 2.405867 2.788851 2.432713 1.394839 0.000000 6 C 1.389426 2.442559 2.829351 2.432714 1.404139 7 C 1.495638 2.442140 3.737285 4.261082 3.809462 8 C 2.442140 1.495637 2.563976 3.809461 4.261082 9 H 3.434969 2.158633 1.088037 2.167298 3.417434 10 H 3.877955 3.390951 2.158383 1.089564 2.156146 11 H 3.390952 3.877953 3.417705 2.156146 1.089564 12 H 2.158633 3.434968 3.917367 3.417435 2.167298 13 H 2.179298 3.357653 4.532741 4.812965 4.096854 14 H 3.005622 2.179448 3.188194 4.454725 4.902423 15 S 2.512571 2.512566 3.766860 4.675186 4.675192 16 O 3.764977 3.764971 5.050417 6.054429 6.054435 17 O 3.001259 3.001253 3.918378 4.619442 4.619453 18 H 3.357659 2.179300 2.757425 4.096857 4.812975 19 H 2.179450 3.005633 4.319979 4.902433 4.454726 6 7 8 9 10 6 C 0.000000 7 C 2.563979 0.000000 8 C 3.737286 2.613080 0.000000 9 H 3.917367 4.594830 2.834261 0.000000 10 H 3.417706 5.345961 4.700422 2.487291 0.000000 11 H 2.158383 4.700423 5.345963 4.313850 2.481874 12 H 1.088037 2.834266 4.594833 5.005368 4.313851 13 H 2.757428 1.104071 3.629333 5.461107 5.874519 14 H 4.319964 3.011455 1.104915 3.347919 5.327737 15 S 3.766871 1.791863 1.791862 4.301371 5.664273 16 O 5.050430 2.685783 2.685773 5.462780 7.043127 17 O 3.918398 2.642976 2.642980 4.433426 5.496568 18 H 4.532752 3.629335 1.104071 2.632017 4.812187 19 H 3.188189 1.104914 3.011462 5.122654 5.986554 11 12 13 14 15 11 H 0.000000 12 H 2.487290 0.000000 13 H 4.812186 2.632031 0.000000 14 H 5.986542 5.122636 4.097067 0.000000 15 S 5.664283 4.301391 2.458905 2.449200 0.000000 16 O 7.043137 5.462803 3.200208 2.874151 1.441965 17 O 5.496586 4.433458 2.907328 3.592446 1.445712 18 H 5.874533 5.461120 4.574331 1.745730 2.458905 19 H 5.327734 3.347907 1.745731 3.003370 2.449202 16 17 18 19 16 O 0.000000 17 O 2.484107 0.000000 18 H 3.200192 2.907341 0.000000 19 H 2.874160 3.592442 4.097073 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4287079 0.7400150 0.6630157 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5334773323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880184154149E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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=5.65D-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 -0.000180192 0.000005434 0.001758598 2 6 -0.000180248 -0.000005555 0.001758621 3 6 -0.000694553 0.000052152 0.000043398 4 6 -0.001515511 -0.000007369 -0.002284368 5 6 -0.001515310 0.000007390 -0.002284084 6 6 -0.000694249 -0.000052162 0.000043737 7 6 -0.000266271 0.000288578 0.002029547 8 6 -0.000266273 -0.000288783 0.002029970 9 1 -0.000054840 0.000004552 0.000013962 10 1 -0.000165799 0.000006559 -0.000357103 11 1 -0.000165771 -0.000006553 -0.000357049 12 1 -0.000054791 -0.000004552 0.000014012 13 1 -0.000026938 -0.000035994 0.000271472 14 1 -0.000077471 -0.000148825 0.000193602 15 16 0.001990925 0.000000038 -0.000161064 16 8 -0.000242786 0.000000411 -0.003587040 17 8 0.004214506 -0.000000093 0.000408696 18 1 -0.000026951 0.000036011 0.000271550 19 1 -0.000077477 0.000148762 0.000193541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004214506 RMS 0.001078047 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 = 0.003630652 at pt 71 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.81253 # 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 -0.686563 0.713119 -0.450151 2 6 0 -0.686557 -0.713140 -0.450114 3 6 0 -1.836707 -1.414551 -0.110114 4 6 0 -2.978413 -0.697392 0.282204 5 6 0 -2.978423 0.697386 0.282157 6 6 0 -1.836724 1.414536 -0.110200 7 6 0 0.677058 1.307783 -0.603605 8 6 0 0.677067 -1.307800 -0.603555 9 1 0 -1.843968 -2.502571 -0.106920 10 1 0 -3.866624 -1.240980 0.602721 11 1 0 -3.866643 1.240982 0.602634 12 1 0 -1.844000 2.502556 -0.107072 13 1 0 0.780729 2.285685 -0.101319 14 1 0 0.943412 -1.509947 -1.656756 15 16 0 1.652409 0.000008 0.136153 16 8 0 3.008385 -0.000005 -0.354772 17 8 0 1.430248 0.000038 1.564655 18 1 0 0.780748 -2.285686 -0.101238 19 1 0 0.943408 1.509897 -1.656811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426259 0.000000 3 C 2.442424 1.389396 0.000000 4 C 2.788990 2.406064 1.404181 0.000000 5 C 2.406064 2.788988 2.432626 1.394779 0.000000 6 C 1.389397 2.442423 2.829087 2.432627 1.404181 7 C 1.495539 2.442772 3.738135 4.262377 3.810473 8 C 2.442772 1.495538 2.563969 3.810472 4.262378 9 H 3.434830 2.158575 1.088049 2.167269 3.417323 10 H 3.878122 3.391150 2.158430 1.089558 2.156137 11 H 3.391150 3.878120 3.417676 2.156136 1.089558 12 H 2.158575 3.434829 3.917115 3.417324 2.167269 13 H 2.178897 3.356715 4.532416 4.814249 4.098899 14 H 3.009109 2.178918 3.182807 4.449778 4.900254 15 S 2.514571 2.514568 3.773003 4.685319 4.685324 16 O 3.764344 3.764339 5.053288 6.060845 6.060850 17 O 3.008125 3.008119 3.934324 4.644070 4.644080 18 H 3.356720 2.178899 2.758627 4.098902 4.814258 19 H 2.178919 3.009119 4.321309 4.900264 4.449778 6 7 8 9 10 6 C 0.000000 7 C 2.563971 0.000000 8 C 3.738136 2.615583 0.000000 9 H 3.917115 4.595766 2.833679 0.000000 10 H 3.417676 5.347566 4.701562 2.487235 0.000000 11 H 2.158430 4.701563 5.347568 4.313801 2.481963 12 H 1.088049 2.833683 4.595768 5.005127 4.313801 13 H 2.758630 1.104234 3.629893 5.460445 5.876302 14 H 4.321295 3.019879 1.105005 3.340176 5.321092 15 S 3.773013 1.791320 1.791318 4.306580 5.676042 16 O 5.053299 2.684643 2.684636 5.465309 7.051422 17 O 3.934342 2.641750 2.641753 4.447213 5.524699 18 H 4.532425 3.629895 1.104233 2.633667 4.815084 19 H 3.182803 1.105004 3.019885 5.125576 5.984080 11 12 13 14 15 11 H 0.000000 12 H 2.487235 0.000000 13 H 4.815082 2.633679 0.000000 14 H 5.984069 5.125560 4.105201 0.000000 15 S 5.676051 4.306597 2.457751 2.448910 0.000000 16 O 7.051431 5.465327 3.201729 2.870401 1.442109 17 O 5.524715 4.447242 2.901986 3.590898 1.445674 18 H 5.876314 5.460457 4.571370 1.745813 2.457751 19 H 5.321089 3.340165 1.745814 3.019844 2.448912 16 17 18 19 16 O 0.000000 17 O 2.484898 0.000000 18 H 3.201716 2.901996 0.000000 19 H 2.870408 3.590895 4.105206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4334297 0.7379375 0.6608209 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4258364781 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885681809922E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 -0.000204132 0.000002579 0.001663638 2 6 -0.000204182 -0.000002678 0.001663650 3 6 -0.000691981 0.000051290 0.000003519 4 6 -0.001446041 -0.000008338 -0.002201357 5 6 -0.001445871 0.000008340 -0.002201108 6 6 -0.000691720 -0.000051304 0.000003823 7 6 -0.000273634 0.000248593 0.001960510 8 6 -0.000273635 -0.000248756 0.001960872 9 1 -0.000055365 0.000004437 0.000008315 10 1 -0.000156339 0.000006143 -0.000341568 11 1 -0.000156315 -0.000006140 -0.000341522 12 1 -0.000055323 -0.000004438 0.000008359 13 1 -0.000027490 -0.000034900 0.000257684 14 1 -0.000072705 -0.000136116 0.000186188 15 16 0.001901495 0.000000035 -0.000048365 16 8 -0.000303339 0.000000321 -0.003471055 17 8 0.004256787 -0.000000048 0.000444532 18 1 -0.000027501 0.000034916 0.000257749 19 1 -0.000072710 0.000136064 0.000186135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004256787 RMS 0.001051602 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 = 0.003529088 at pt 71 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 8.05681 # 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 -0.687503 0.713072 -0.442189 2 6 0 -0.687497 -0.713093 -0.442153 3 6 0 -1.840038 -1.414416 -0.110205 4 6 0 -2.985422 -0.697369 0.271572 5 6 0 -2.985431 0.697363 0.271527 6 6 0 -1.840054 1.414401 -0.110289 7 6 0 0.675664 1.308912 -0.594075 8 6 0 0.675673 -1.308931 -0.594023 9 1 0 -1.847177 -2.502447 -0.106587 10 1 0 -3.876633 -1.241026 0.583507 11 1 0 -3.876651 1.241028 0.583422 12 1 0 -1.847207 2.502432 -0.106736 13 1 0 0.779099 2.284155 -0.086267 14 1 0 0.939407 -1.517797 -1.646679 15 16 0 1.655798 0.000008 0.136124 16 8 0 3.007286 -0.000003 -0.367452 17 8 0 1.445962 0.000038 1.566444 18 1 0 0.779117 -2.284155 -0.086183 19 1 0 0.939402 1.517745 -1.646736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426165 0.000000 3 C 2.442285 1.389386 0.000000 4 C 2.789128 2.406265 1.404213 0.000000 5 C 2.406265 2.789126 2.432541 1.394731 0.000000 6 C 1.389386 2.442284 2.828817 2.432541 1.404214 7 C 1.495433 2.443316 3.738904 4.263574 3.811414 8 C 2.443316 1.495432 2.563982 3.811414 4.263575 9 H 3.434681 2.158530 1.088061 2.167236 3.417217 10 H 3.878286 3.391354 2.158476 1.089552 2.156136 11 H 3.391354 3.878285 3.417645 2.156136 1.089552 12 H 2.158530 3.434681 3.916856 3.417218 2.167236 13 H 2.178509 3.355749 4.532094 4.815511 4.100928 14 H 3.012375 2.178359 3.177538 4.444893 4.898040 15 S 2.516736 2.516733 3.779171 4.695274 4.695279 16 O 3.763712 3.763708 5.056015 6.066896 6.066900 17 O 3.015741 3.015735 3.950901 4.669071 4.669080 18 H 3.355753 2.178510 2.759890 4.100931 4.815519 19 H 2.178360 3.012384 4.322474 4.898049 4.444893 6 7 8 9 10 6 C 0.000000 7 C 2.563984 0.000000 8 C 3.738905 2.617843 0.000000 9 H 3.916856 4.596611 2.833169 0.000000 10 H 3.417645 5.349046 4.702624 2.487188 0.000000 11 H 2.158476 4.702625 5.349048 4.313755 2.482055 12 H 1.088061 2.833172 4.596613 5.004879 4.313755 13 H 2.759893 1.104384 3.630258 5.459789 5.878039 14 H 4.322462 3.027841 1.105109 3.332637 5.314562 15 S 3.779181 1.790833 1.790832 4.311846 5.687540 16 O 5.056024 2.683483 2.683477 5.467732 7.059235 17 O 3.950918 2.640899 2.640901 4.461639 5.553055 18 H 4.532102 3.630260 1.104384 2.635430 4.817947 19 H 3.177534 1.105109 3.027846 5.128258 5.981555 11 12 13 14 15 11 H 0.000000 12 H 2.487187 0.000000 13 H 4.817946 2.635440 0.000000 14 H 5.981545 5.128243 4.112836 0.000000 15 S 5.687547 4.311861 2.456702 2.448537 0.000000 16 O 7.059243 5.467747 3.203320 2.866400 1.442259 17 O 5.553070 4.461666 2.897127 3.589510 1.445630 18 H 5.878049 5.459800 4.568310 1.745893 2.456702 19 H 5.314559 3.332626 1.745894 3.035542 2.448538 16 17 18 19 16 O 0.000000 17 O 2.485495 0.000000 18 H 3.203310 2.897135 0.000000 19 H 2.866405 3.589507 4.112841 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4378796 0.7358426 0.6586564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3157287723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.891025782955E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 -0.000219086 0.000000488 0.001580947 2 6 -0.000219128 -0.000000564 0.001580953 3 6 -0.000682271 0.000050371 -0.000029530 4 6 -0.001376707 -0.000009103 -0.002124271 5 6 -0.001376563 0.000009088 -0.002124052 6 6 -0.000682049 -0.000050388 -0.000029257 7 6 -0.000276468 0.000221709 0.001905796 8 6 -0.000276469 -0.000221835 0.001906105 9 1 -0.000055154 0.000004324 0.000003543 10 1 -0.000147283 0.000005793 -0.000327379 11 1 -0.000147263 -0.000005793 -0.000327338 12 1 -0.000055118 -0.000004325 0.000003583 13 1 -0.000028034 -0.000034450 0.000247698 14 1 -0.000068387 -0.000127464 0.000181024 15 16 0.001814919 0.000000033 0.000032866 16 8 -0.000360842 0.000000243 -0.003366285 17 8 0.004252337 -0.000000013 0.000456866 18 1 -0.000028043 0.000034465 0.000247753 19 1 -0.000068392 0.000127422 0.000180979 ------------------------------------------------------------------- Cartesian Forces: Max 0.004252337 RMS 0.001025204 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 = 0.003484015 at pt 71 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.30110 # 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 -0.688528 0.713016 -0.434394 2 6 0 -0.688522 -0.713037 -0.434358 3 6 0 -1.843405 -1.414279 -0.110447 4 6 0 -2.992280 -0.697351 0.261016 5 6 0 -2.992288 0.697344 0.260971 6 6 0 -1.843420 1.414263 -0.110531 7 6 0 0.674225 1.309964 -0.584529 8 6 0 0.674233 -1.309983 -0.584475 9 1 0 -1.850452 -2.502320 -0.106504 10 1 0 -3.886344 -1.241074 0.564537 11 1 0 -3.886361 1.241075 0.564455 12 1 0 -1.850479 2.502305 -0.106652 13 1 0 0.777393 2.282567 -0.071322 14 1 0 0.935524 -1.525432 -1.636534 15 16 0 1.659120 0.000008 0.136221 16 8 0 3.005949 -0.000003 -0.380111 17 8 0 1.462038 0.000038 1.568308 18 1 0 0.777411 -2.282567 -0.071235 19 1 0 0.935519 1.525377 -1.636594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426053 0.000000 3 C 2.442143 1.389392 0.000000 4 C 2.789265 2.406468 1.404238 0.000000 5 C 2.406469 2.789264 2.432455 1.394695 0.000000 6 C 1.389392 2.442142 2.828542 2.432455 1.404238 7 C 1.495321 2.443802 3.739614 4.264683 3.812282 8 C 2.443802 1.495320 2.563997 3.812282 4.264683 9 H 3.434526 2.158495 1.088072 2.167201 3.417116 10 H 3.878448 3.391560 2.158520 1.089546 2.156143 11 H 3.391560 3.878447 3.417611 2.156143 1.089546 12 H 2.158495 3.434525 3.916592 3.417116 2.167201 13 H 2.178127 3.354750 4.531752 4.816720 4.102908 14 H 3.015516 2.177783 3.172340 4.440052 4.895812 15 S 2.519014 2.519011 3.785330 4.705040 4.705044 16 O 3.763044 3.763041 5.058569 6.072568 6.072572 17 O 3.023919 3.023914 3.967929 4.694285 4.694294 18 H 3.354754 2.178128 2.761184 4.102910 4.816728 19 H 2.177784 3.015524 4.323554 4.895819 4.440052 6 7 8 9 10 6 C 0.000000 7 C 2.563999 0.000000 8 C 3.739615 2.619947 0.000000 9 H 3.916592 4.597392 2.832695 0.000000 10 H 3.417612 5.350415 4.703600 2.487147 0.000000 11 H 2.158520 4.703600 5.350417 4.313713 2.482149 12 H 1.088072 2.832698 4.597394 5.004626 4.313714 13 H 2.761186 1.104527 3.630480 5.459117 5.879695 14 H 4.323543 3.035534 1.105224 3.325201 5.308107 15 S 3.785339 1.790387 1.790386 4.317135 5.698764 16 O 5.058577 2.682300 2.682296 5.470017 7.066564 17 O 3.967945 2.640314 2.640316 4.476537 5.581497 18 H 4.531760 3.630482 1.104527 2.637271 4.820740 19 H 3.172336 1.105223 3.035538 5.130805 5.979013 11 12 13 14 15 11 H 0.000000 12 H 2.487147 0.000000 13 H 4.820738 2.637280 0.000000 14 H 5.979004 5.130792 4.120164 0.000000 15 S 5.698771 4.317148 2.455727 2.448105 0.000000 16 O 7.066570 5.470029 3.204986 2.862201 1.442411 17 O 5.581511 4.476562 2.892588 3.588215 1.445584 18 H 5.879704 5.459126 4.565134 1.745971 2.455727 19 H 5.308104 3.325192 1.745971 3.050809 2.448106 16 17 18 19 16 O 0.000000 17 O 2.485960 0.000000 18 H 3.204978 2.892594 0.000000 19 H 2.862204 3.588214 4.120168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420953 0.7337502 0.6565282 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2045560439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896222284134E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-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=7.19D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000227765 -0.000001012 0.001507617 2 6 -0.000227802 0.000000954 0.001507619 3 6 -0.000667541 0.000049446 -0.000056497 4 6 -0.001308620 -0.000009705 -0.002052219 5 6 -0.001308496 0.000009675 -0.002052025 6 6 -0.000667354 -0.000049464 -0.000056249 7 6 -0.000276144 0.000203492 0.001860133 8 6 -0.000276145 -0.000203585 0.001860397 9 1 -0.000054391 0.000004220 -0.000000389 10 1 -0.000138642 0.000005502 -0.000314352 11 1 -0.000138626 -0.000005504 -0.000314315 12 1 -0.000054361 -0.000004221 -0.000000353 13 1 -0.000028505 -0.000034431 0.000240164 14 1 -0.000064461 -0.000121474 0.000177304 15 16 0.001731395 0.000000031 0.000091252 16 8 -0.000414851 0.000000178 -0.003268531 17 8 0.004215288 0.000000013 0.000452968 18 1 -0.000028513 0.000034446 0.000240211 19 1 -0.000064466 0.000121440 0.000177265 ------------------------------------------------------------------- Cartesian Forces: Max 0.004215288 RMS 0.000998710 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 = 0.003479620 at pt 71 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 8.54540 # 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 -0.689616 0.712953 -0.426739 2 6 0 -0.689611 -0.712975 -0.426703 3 6 0 -1.846785 -1.414139 -0.110822 4 6 0 -2.998982 -0.697337 0.250522 5 6 0 -2.998989 0.697330 0.250479 6 6 0 -1.846799 1.414124 -0.110904 7 6 0 0.672753 1.310969 -0.574936 8 6 0 0.672762 -1.310988 -0.574881 9 1 0 -1.853763 -2.502192 -0.106639 10 1 0 -3.895766 -1.241121 0.545780 11 1 0 -3.895781 1.241123 0.545700 12 1 0 -1.853789 2.502176 -0.106784 13 1 0 0.775615 2.280916 -0.056372 14 1 0 0.931758 -1.532969 -1.626277 15 16 0 1.662374 0.000008 0.136416 16 8 0 3.004374 -0.000002 -0.392760 17 8 0 1.478380 0.000038 1.570195 18 1 0 0.775632 -2.280915 -0.056282 19 1 0 0.931752 1.532912 -1.626339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425928 0.000000 3 C 2.442000 1.389411 0.000000 4 C 2.789403 2.406672 1.404255 0.000000 5 C 2.406672 2.789402 2.432369 1.394667 0.000000 6 C 1.389411 2.442000 2.828263 2.432369 1.404255 7 C 1.495205 2.444250 3.740279 4.265713 3.813077 8 C 2.444250 1.495204 2.564002 3.813077 4.265714 9 H 3.434364 2.158469 1.088083 2.167162 3.417019 10 H 3.878607 3.391768 2.158561 1.089541 2.156155 11 H 3.391768 3.878607 3.417575 2.156155 1.089541 12 H 2.158469 3.434364 3.916324 3.417019 2.167162 13 H 2.177747 3.353716 4.531377 4.817857 4.104819 14 H 3.018594 2.177201 3.167179 4.435242 4.893590 15 S 2.521368 2.521365 3.791455 4.714610 4.714613 16 O 3.762316 3.762314 5.060930 6.077859 6.077861 17 O 3.032524 3.032519 3.985277 4.719601 4.719608 18 H 3.353720 2.177748 2.762489 4.104821 4.817864 19 H 2.177202 3.018601 4.324601 4.893597 4.435242 6 7 8 9 10 6 C 0.000000 7 C 2.564003 0.000000 8 C 3.740280 2.621957 0.000000 9 H 3.916324 4.598128 2.832233 0.000000 10 H 3.417576 5.351685 4.704488 2.487112 0.000000 11 H 2.158561 4.704488 5.351687 4.313674 2.482244 12 H 1.088083 2.832236 4.598129 5.004368 4.313674 13 H 2.762491 1.104665 3.630593 5.458413 5.881252 14 H 4.324591 3.043088 1.105345 3.317804 5.301697 15 S 3.791462 1.789969 1.789968 4.322418 5.709719 16 O 5.060936 2.681098 2.681095 5.472140 7.073412 17 O 3.985291 2.639916 2.639917 4.491782 5.609932 18 H 4.531384 3.630594 1.104665 2.639170 4.823444 19 H 3.167176 1.105345 3.043091 5.133288 5.976478 11 12 13 14 15 11 H 0.000000 12 H 2.487111 0.000000 13 H 4.823443 2.639178 0.000000 14 H 5.976470 5.133276 4.127311 0.000000 15 S 5.709725 4.322429 2.454801 2.447633 0.000000 16 O 7.073417 5.472150 3.206729 2.857847 1.442564 17 O 5.609945 4.491804 2.888252 3.586968 1.445536 18 H 5.881261 5.458422 4.561830 1.746048 2.454801 19 H 5.301695 3.317795 1.746048 3.065880 2.447633 16 17 18 19 16 O 0.000000 17 O 2.486333 0.000000 18 H 3.206722 2.888257 0.000000 19 H 2.857849 3.586967 4.127314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4461064 0.7316741 0.6544398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0932930978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000394 0.000000 0.000156 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901275438905E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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 -0.000232057 -0.000002072 0.001441569 2 6 -0.000232090 0.000002032 0.001441565 3 6 -0.000649389 0.000048530 -0.000078217 4 6 -0.001242412 -0.000010200 -0.001984416 5 6 -0.001242308 0.000010157 -0.001984242 6 6 -0.000649231 -0.000048549 -0.000077994 7 6 -0.000273626 0.000190910 0.001819976 8 6 -0.000273626 -0.000190975 0.001820203 9 1 -0.000053226 0.000004124 -0.000003569 10 1 -0.000130410 0.000005261 -0.000302313 11 1 -0.000130396 -0.000005265 -0.000302281 12 1 -0.000053200 -0.000004125 -0.000003536 13 1 -0.000028867 -0.000034699 0.000234162 14 1 -0.000060882 -0.000117189 0.000174483 15 16 0.001650972 0.000000030 0.000133050 16 8 -0.000465157 0.000000123 -0.003175065 17 8 0.004155664 0.000000033 0.000437973 18 1 -0.000028874 0.000034714 0.000234201 19 1 -0.000060886 0.000117160 0.000174448 ------------------------------------------------------------------- Cartesian Forces: Max 0.004155664 RMS 0.000972144 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 = 0.003506495 at pt 71 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.78969 # 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 -0.690751 0.712885 -0.419203 2 6 0 -0.690746 -0.712907 -0.419166 3 6 0 -1.850161 -1.413999 -0.111309 4 6 0 -3.005525 -0.697327 0.240082 5 6 0 -3.005532 0.697320 0.240039 6 6 0 -1.850174 1.413983 -0.111390 7 6 0 0.671257 1.311946 -0.565276 8 6 0 0.671265 -1.311965 -0.565221 9 1 0 -1.857088 -2.502061 -0.106958 10 1 0 -3.904906 -1.241169 0.527205 11 1 0 -3.904920 1.241170 0.527127 12 1 0 -1.857113 2.502046 -0.107101 13 1 0 0.773769 2.279194 -0.041343 14 1 0 0.928099 -1.540486 -1.615878 15 16 0 1.665561 0.000008 0.136686 16 8 0 3.002563 -0.000002 -0.405403 17 8 0 1.494916 0.000038 1.572067 18 1 0 0.773786 -2.279193 -0.041251 19 1 0 0.928093 1.540428 -1.615942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425792 0.000000 3 C 2.441857 1.389442 0.000000 4 C 2.789540 2.406876 1.404265 0.000000 5 C 2.406876 2.789539 2.432282 1.394647 0.000000 6 C 1.389442 2.441856 2.827982 2.432283 1.404265 7 C 1.495085 2.444674 3.740910 4.266674 3.813801 8 C 2.444674 1.495085 2.563988 3.813801 4.266675 9 H 3.434199 2.158449 1.088093 2.167120 3.416924 10 H 3.878763 3.391976 2.158599 1.089537 2.156172 11 H 3.391977 3.878763 3.417537 2.156172 1.089537 12 H 2.158449 3.434198 3.916053 3.416925 2.167120 13 H 2.177366 3.352644 4.530958 4.818915 4.106656 14 H 3.021654 2.176618 3.162034 4.430452 4.891387 15 S 2.523770 2.523767 3.797527 4.723982 4.723985 16 O 3.761512 3.761510 5.063083 6.082766 6.082768 17 O 3.041454 3.041450 4.002848 4.744941 4.744948 18 H 3.352648 2.177367 2.763795 4.106658 4.818921 19 H 2.176619 3.021660 4.325651 4.891393 4.430452 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740911 2.623911 0.000000 9 H 3.916053 4.598830 2.831767 0.000000 10 H 3.417537 5.352867 4.705290 2.487081 0.000000 11 H 2.158599 4.705290 5.352868 4.313636 2.482339 12 H 1.088093 2.831769 4.598832 5.004107 4.313636 13 H 2.763797 1.104801 3.630617 5.457666 5.882704 14 H 4.325642 3.050591 1.105471 3.310398 5.295313 15 S 3.797533 1.789573 1.789573 4.327675 5.720413 16 O 5.063088 2.679879 2.679877 5.474083 7.079787 17 O 4.002860 2.639650 2.639650 4.507278 5.638298 18 H 4.530964 3.630619 1.104800 2.641115 4.826054 19 H 3.162030 1.105471 3.050594 5.135756 5.973964 11 12 13 14 15 11 H 0.000000 12 H 2.487080 0.000000 13 H 4.826053 2.641122 0.000000 14 H 5.973957 5.135746 4.134361 0.000000 15 S 5.720418 4.327685 2.453911 2.447132 0.000000 16 O 7.079791 5.474091 3.208551 2.853374 1.442718 17 O 5.638309 4.507299 2.884042 3.585735 1.445489 18 H 5.882712 5.457674 4.558387 1.746125 2.453911 19 H 5.295311 3.310390 1.746125 3.080914 2.447132 16 17 18 19 16 O 0.000000 17 O 2.486643 0.000000 18 H 3.208546 2.884045 0.000000 19 H 2.853376 3.585734 4.134364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4499359 0.7296230 0.6523932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9826158503 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906188323883E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-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=1.46D-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 -0.000233296 -0.000002779 0.001381285 2 6 -0.000233323 0.000002754 0.001381276 3 6 -0.000628944 0.000047623 -0.000095520 4 6 -0.001178441 -0.000010587 -0.001920172 5 6 -0.001178353 0.000010534 -0.001920019 6 6 -0.000628810 -0.000047642 -0.000095320 7 6 -0.000269588 0.000181923 0.001783003 8 6 -0.000269590 -0.000181964 0.001783198 9 1 -0.000051776 0.000004034 -0.000006104 10 1 -0.000122575 0.000005061 -0.000291110 11 1 -0.000122563 -0.000005067 -0.000291082 12 1 -0.000051755 -0.000004036 -0.000006075 13 1 -0.000029107 -0.000035153 0.000229074 14 1 -0.000057608 -0.000113959 0.000172196 15 16 0.001573630 0.000000030 0.000162770 16 8 -0.000511694 0.000000078 -0.003084178 17 8 0.004080519 0.000000046 0.000415507 18 1 -0.000029113 0.000035167 0.000229107 19 1 -0.000057613 0.000113937 0.000172165 ------------------------------------------------------------------- Cartesian Forces: Max 0.004080519 RMS 0.000945591 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 = 0.003556086 at pt 36 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03399 # 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 -0.691920 0.712813 -0.411766 2 6 0 -0.691915 -0.712835 -0.411730 3 6 0 -1.853520 -1.413857 -0.111893 4 6 0 -3.011910 -0.697320 0.229685 5 6 0 -3.011917 0.697313 0.229643 6 6 0 -1.853533 1.413842 -0.111973 7 6 0 0.669743 1.312909 -0.555538 8 6 0 0.669751 -1.312928 -0.555481 9 1 0 -1.860411 -2.501930 -0.107433 10 1 0 -3.913776 -1.241216 0.508783 11 1 0 -3.913789 1.241217 0.508707 12 1 0 -1.860434 2.501915 -0.107574 13 1 0 0.771861 2.277399 -0.026189 14 1 0 0.924540 -1.548037 -1.605319 15 16 0 1.668681 0.000008 0.137014 16 8 0 3.000519 -0.000001 -0.418043 17 8 0 1.511595 0.000039 1.573896 18 1 0 0.771877 -2.277396 -0.026094 19 1 0 0.924534 1.547977 -1.605384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425647 0.000000 3 C 2.441713 1.389482 0.000000 4 C 2.789675 2.407079 1.404268 0.000000 5 C 2.407080 2.789675 2.432195 1.394633 0.000000 6 C 1.389482 2.441713 2.827699 2.432195 1.404268 7 C 1.494963 2.445083 3.741515 4.267572 3.814458 8 C 2.445083 1.494962 2.563953 3.814458 4.267572 9 H 3.434030 2.158435 1.088104 2.167076 3.416833 10 H 3.878917 3.392185 2.158634 1.089532 2.156192 11 H 3.392185 3.878916 3.417495 2.156192 1.089532 12 H 2.158435 3.434029 3.915780 3.416833 2.167076 13 H 2.176983 3.351534 4.530490 4.819891 4.108418 14 H 3.024724 2.176039 3.156888 4.425675 4.889210 15 S 2.526201 2.526199 3.803534 4.733159 4.733161 16 O 3.760619 3.760617 5.065019 6.087291 6.087293 17 O 3.050637 3.050632 4.020571 4.770253 4.770259 18 H 3.351536 2.176983 2.765099 4.108420 4.819896 19 H 2.176039 3.024729 4.326726 4.889216 4.425675 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741515 2.625837 0.000000 9 H 3.915780 4.599508 2.831288 0.000000 10 H 3.417495 5.353969 4.706009 2.487053 0.000000 11 H 2.158634 4.706010 5.353970 4.313599 2.482433 12 H 1.088104 2.831290 4.599509 5.003845 4.313600 13 H 2.765100 1.104934 3.630568 5.456870 5.884049 14 H 4.326719 3.058099 1.105601 3.302957 5.288938 15 S 3.803539 1.789193 1.789193 4.332890 5.730853 16 O 5.065023 2.678648 2.678646 5.475835 7.085697 17 O 4.020582 2.639476 2.639476 4.522957 5.666554 18 H 4.530496 3.630569 1.104934 2.643099 4.828572 19 H 3.156885 1.105601 3.058102 5.138241 5.971478 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 4.828571 2.643105 0.000000 14 H 5.971471 5.138231 4.141367 0.000000 15 S 5.730858 4.332899 2.453045 2.446612 0.000000 16 O 7.085700 5.475841 3.210455 2.848812 1.442872 17 O 5.666564 4.522975 2.879904 3.584492 1.445444 18 H 5.884056 5.456878 4.554795 1.746202 2.453045 19 H 5.288937 3.302949 1.746203 3.096014 2.446613 16 17 18 19 16 O 0.000000 17 O 2.486909 0.000000 18 H 3.210451 2.879907 0.000000 19 H 2.848812 3.584492 4.141370 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4536020 0.7276032 0.6503894 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8729913000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910963478430E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.000232396 -0.000003218 0.001325627 2 6 -0.000232420 0.000003206 0.001325621 3 6 -0.000607054 0.000046723 -0.000109147 4 6 -0.001116856 -0.000010898 -0.001858925 5 6 -0.001116782 0.000010838 -0.001858792 6 6 -0.000606943 -0.000046743 -0.000108966 7 6 -0.000264499 0.000175173 0.001747725 8 6 -0.000264501 -0.000175194 0.001747892 9 1 -0.000050132 0.000003950 -0.000008100 10 1 -0.000115117 0.000004896 -0.000280611 11 1 -0.000115107 -0.000004903 -0.000280586 12 1 -0.000050114 -0.000003952 -0.000008073 13 1 -0.000029225 -0.000035722 0.000224497 14 1 -0.000054606 -0.000111358 0.000170206 15 16 0.001499305 0.000000026 0.000183662 16 8 -0.000554502 0.000000042 -0.002994842 17 8 0.003994790 0.000000057 0.000388107 18 1 -0.000029230 0.000035736 0.000224524 19 1 -0.000054610 0.000111341 0.000170179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994790 RMS 0.000919137 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 = 0.003628047 at pt 36 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.27829 # 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 -0.693115 0.712737 -0.404417 2 6 0 -0.693110 -0.712759 -0.404380 3 6 0 -1.856853 -1.413715 -0.112562 4 6 0 -3.018139 -0.697316 0.219324 5 6 0 -3.018146 0.697309 0.219283 6 6 0 -1.856865 1.413699 -0.112641 7 6 0 0.668216 1.313865 -0.545713 8 6 0 0.668224 -1.313885 -0.545655 9 1 0 -1.863717 -2.501798 -0.108041 10 1 0 -3.922385 -1.241263 0.490494 11 1 0 -3.922397 1.241263 0.490419 12 1 0 -1.863738 2.501782 -0.108181 13 1 0 0.769895 2.275524 -0.010881 14 1 0 0.921073 -1.555652 -1.594588 15 16 0 1.671736 0.000008 0.137387 16 8 0 2.998245 -0.000001 -0.430676 17 8 0 1.528381 0.000039 1.575662 18 1 0 0.769911 -2.275521 -0.010784 19 1 0 0.921066 1.555591 -1.594655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425496 0.000000 3 C 2.441570 1.389531 0.000000 4 C 2.789810 2.407282 1.404265 0.000000 5 C 2.407282 2.789810 2.432107 1.394625 0.000000 6 C 1.389531 2.441570 2.827415 2.432107 1.404265 7 C 1.494838 2.445483 3.742097 4.268413 3.815052 8 C 2.445483 1.494838 2.563894 3.815052 4.268414 9 H 3.433858 2.158425 1.088114 2.167029 3.416743 10 H 3.879068 3.392394 2.158666 1.089528 2.156216 11 H 3.392394 3.879068 3.417451 2.156216 1.089528 12 H 2.158425 3.433858 3.915506 3.416743 2.167029 13 H 2.176597 3.350382 4.529971 4.820786 4.110109 14 H 3.027821 2.175465 3.151733 4.420906 4.887065 15 S 2.528646 2.528645 3.809466 4.742141 4.742144 16 O 3.759631 3.759630 5.066731 6.091439 6.091441 17 O 3.060015 3.060012 4.038392 4.795499 4.795504 18 H 3.350385 2.176597 2.766399 4.110111 4.820791 19 H 2.175466 3.027826 4.327842 4.887070 4.420906 6 7 8 9 10 6 C 0.000000 7 C 2.563894 0.000000 8 C 3.742098 2.627750 0.000000 9 H 3.915506 4.600166 2.830789 0.000000 10 H 3.417451 5.355000 4.706652 2.487028 0.000000 11 H 2.158666 4.706652 5.355001 4.313563 2.482527 12 H 1.088114 2.830790 4.600167 5.003581 4.313563 13 H 2.766400 1.105067 3.630452 5.456020 5.885292 14 H 4.327835 3.065649 1.105732 3.295461 5.282565 15 S 3.809470 1.788826 1.788826 4.338051 5.741048 16 O 5.066734 2.677408 2.677407 5.477385 7.091150 17 O 4.038403 2.639367 2.639366 4.538763 5.694671 18 H 4.529976 3.630453 1.105067 2.645119 4.831006 19 H 3.151730 1.105732 3.065652 5.140763 5.969025 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 4.831005 2.645125 0.000000 14 H 5.969019 5.140754 4.148361 0.000000 15 S 5.741051 4.338059 2.452198 2.446081 0.000000 16 O 7.091153 5.477391 3.212443 2.844184 1.443026 17 O 5.694680 4.538780 2.875805 3.583222 1.445401 18 H 5.885299 5.456027 4.551046 1.746281 2.452198 19 H 5.282563 3.295454 1.746281 3.111243 2.446081 16 17 18 19 16 O 0.000000 17 O 2.487145 0.000000 18 H 3.212440 2.875806 0.000000 19 H 2.844184 3.583222 4.148363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4571192 0.7256182 0.6484289 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7647414351 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915603159848E-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=1.14D-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 -0.000229996 -0.000003456 0.001273744 2 6 -0.000230017 0.000003455 0.001273736 3 6 -0.000584327 0.000045830 -0.000119747 4 6 -0.001057697 -0.000011148 -0.001800207 5 6 -0.001057635 0.000011082 -0.001800086 6 6 -0.000584232 -0.000045851 -0.000119584 7 6 -0.000258687 0.000169771 0.001713222 8 6 -0.000258689 -0.000169775 0.001713363 9 1 -0.000048360 0.000003870 -0.000009651 10 1 -0.000108017 0.000004759 -0.000270702 11 1 -0.000108009 -0.000004767 -0.000270680 12 1 -0.000048345 -0.000003871 -0.000009626 13 1 -0.000029227 -0.000036359 0.000220174 14 1 -0.000051840 -0.000109108 0.000168360 15 16 0.001427899 0.000000026 0.000198059 16 8 -0.000593676 0.000000011 -0.002906482 17 8 0.003901931 0.000000063 0.000357574 18 1 -0.000029232 0.000036372 0.000220197 19 1 -0.000051844 0.000109095 0.000168336 ------------------------------------------------------------------- Cartesian Forces: Max 0.003901931 RMS 0.000892859 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 = 0.003717261 at pt 36 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52259 # 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 -0.694329 0.712658 -0.397142 2 6 0 -0.694324 -0.712680 -0.397106 3 6 0 -1.860153 -1.413573 -0.113304 4 6 0 -3.024214 -0.697315 0.208992 5 6 0 -3.024220 0.697307 0.208952 6 6 0 -1.860165 1.413557 -0.113382 7 6 0 0.666678 1.314821 -0.535799 8 6 0 0.666686 -1.314841 -0.535740 9 1 0 -1.866996 -2.501666 -0.108761 10 1 0 -3.930742 -1.241310 0.472316 11 1 0 -3.930754 1.241309 0.472243 12 1 0 -1.867017 2.501650 -0.108899 13 1 0 0.767878 2.273568 0.004597 14 1 0 0.917690 -1.563352 -1.583679 15 16 0 1.674726 0.000008 0.137797 16 8 0 2.995743 -0.000001 -0.443302 17 8 0 1.545248 0.000039 1.577347 18 1 0 0.767894 -2.273564 0.004695 19 1 0 0.917683 1.563290 -1.583747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425338 0.000000 3 C 2.441428 1.389587 0.000000 4 C 2.789944 2.407484 1.404257 0.000000 5 C 2.407484 2.789944 2.432019 1.394622 0.000000 6 C 1.389587 2.441427 2.827129 2.432019 1.404257 7 C 1.494713 2.445879 3.742661 4.269203 3.815588 8 C 2.445879 1.494713 2.563809 3.815588 4.269203 9 H 3.433685 2.158419 1.088124 2.166980 3.416656 10 H 3.879216 3.392602 2.158695 1.089524 2.156242 11 H 3.392602 3.879216 3.417404 2.156242 1.089524 12 H 2.158419 3.433685 3.915231 3.416656 2.166980 13 H 2.176208 3.349190 4.529399 4.821606 4.111735 14 H 3.030956 2.174899 3.146562 4.416140 4.884952 15 S 2.531097 2.531095 3.815315 4.750933 4.750935 16 O 3.758543 3.758542 5.068215 6.095212 6.095214 17 O 3.069549 3.069546 4.056273 4.820651 4.820656 18 H 3.349193 2.176208 2.767696 4.111737 4.821610 19 H 2.174900 3.030961 4.329006 4.884957 4.416141 6 7 8 9 10 6 C 0.000000 7 C 2.563810 0.000000 8 C 3.742662 2.629662 0.000000 9 H 3.915231 4.600808 2.830267 0.000000 10 H 3.417404 5.355966 4.707221 2.487005 0.000000 11 H 2.158695 4.707221 5.355967 4.313528 2.482619 12 H 1.088124 2.830268 4.600809 5.003316 4.313528 13 H 2.767697 1.105199 3.630273 5.455114 5.886438 14 H 4.328999 3.073262 1.105864 3.287901 5.276184 15 S 3.815319 1.788470 1.788469 4.343150 5.751004 16 O 5.068218 2.676164 2.676163 5.478729 7.096154 17 O 4.056283 2.639303 2.639302 4.554656 5.722631 18 H 4.529403 3.630274 1.105199 2.647177 4.833363 19 H 3.146559 1.105864 3.073264 5.143334 5.966608 11 12 13 14 15 11 H 0.000000 12 H 2.487005 0.000000 13 H 4.833362 2.647182 0.000000 14 H 5.966602 5.143326 4.155360 0.000000 15 S 5.751007 4.343157 2.451365 2.445542 0.000000 16 O 7.096156 5.478733 3.214516 2.839512 1.443178 17 O 5.722639 4.554671 2.871720 3.581913 1.445361 18 H 5.886444 5.455119 4.547132 1.746360 2.451365 19 H 5.276183 3.287895 1.746360 3.126642 2.445542 16 17 18 19 16 O 0.000000 17 O 2.487359 0.000000 18 H 3.214514 2.871721 0.000000 19 H 2.839512 3.581913 4.155362 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604991 0.7236707 0.6465116 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6580873625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920109473208E-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=1.15D-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 -0.000226534 -0.000003549 0.001224972 2 6 -0.000226552 0.000003556 0.001224960 3 6 -0.000561204 0.000044947 -0.000127868 4 6 -0.001000924 -0.000011361 -0.001743631 5 6 -0.001000870 0.000011290 -0.001743524 6 6 -0.000561126 -0.000044965 -0.000127720 7 6 -0.000252386 0.000165145 0.001678938 8 6 -0.000252387 -0.000165136 0.001679061 9 1 -0.000046511 0.000003793 -0.000010839 10 1 -0.000101252 0.000004644 -0.000261292 11 1 -0.000101246 -0.000004652 -0.000261272 12 1 -0.000046499 -0.000003795 -0.000010817 13 1 -0.000029125 -0.000037029 0.000215946 14 1 -0.000049280 -0.000107031 0.000166564 15 16 0.001359306 0.000000023 0.000207645 16 8 -0.000629354 -0.000000011 -0.002818806 17 8 0.003804356 0.000000068 0.000325174 18 1 -0.000029129 0.000037042 0.000215965 19 1 -0.000049284 0.000107021 0.000166543 ------------------------------------------------------------------- Cartesian Forces: Max 0.003804356 RMS 0.000866819 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 = 0.003821920 at pt 36 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.76688 # 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 -0.695557 0.712577 -0.389933 2 6 0 -0.695552 -0.712599 -0.389897 3 6 0 -1.863415 -1.413430 -0.114109 4 6 0 -3.030136 -0.697316 0.198684 5 6 0 -3.030142 0.697308 0.198645 6 6 0 -1.863426 1.413414 -0.114186 7 6 0 0.665133 1.315778 -0.525794 8 6 0 0.665141 -1.315798 -0.525735 9 1 0 -1.870242 -2.501533 -0.109576 10 1 0 -3.938855 -1.241356 0.454235 11 1 0 -3.938866 1.241354 0.454163 12 1 0 -1.870262 2.501517 -0.109713 13 1 0 0.765813 2.271526 0.020253 14 1 0 0.914385 -1.571147 -1.572589 15 16 0 1.677652 0.000008 0.138236 16 8 0 2.993015 -0.000001 -0.455916 17 8 0 1.562174 0.000039 1.578939 18 1 0 0.765829 -2.271521 0.020352 19 1 0 0.914379 1.571084 -1.572658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425177 0.000000 3 C 2.441286 1.389649 0.000000 4 C 2.790077 2.407685 1.404243 0.000000 5 C 2.407685 2.790077 2.431930 1.394624 0.000000 6 C 1.389649 2.441286 2.826844 2.431930 1.404243 7 C 1.494586 2.446273 3.743209 4.269946 3.816069 8 C 2.446272 1.494586 2.563701 3.816069 4.269946 9 H 3.433510 2.158416 1.088134 2.166929 3.416570 10 H 3.879363 3.392809 2.158721 1.089521 2.156270 11 H 3.392809 3.879363 3.417354 2.156270 1.089521 12 H 2.158416 3.433510 3.914956 3.416570 2.166929 13 H 2.175816 3.347957 4.528774 4.822353 4.113303 14 H 3.034137 2.174342 3.141371 4.411377 4.882874 15 S 2.533543 2.533542 3.821078 4.759537 4.759538 16 O 3.757351 3.757351 5.069469 6.098615 6.098616 17 O 3.079207 3.079204 4.074183 4.845691 4.845696 18 H 3.347959 2.175817 2.768993 4.113305 4.822358 19 H 2.174343 3.034141 4.330222 4.882878 4.411377 6 7 8 9 10 6 C 0.000000 7 C 2.563701 0.000000 8 C 3.743210 2.631576 0.000000 9 H 3.914956 4.601438 2.829721 0.000000 10 H 3.417355 5.356874 4.707724 2.486984 0.000000 11 H 2.158721 4.707724 5.356875 4.313492 2.482710 12 H 1.088134 2.829722 4.601439 5.003050 4.313492 13 H 2.768994 1.105331 3.630031 5.454148 5.887494 14 H 4.330217 3.080949 1.105997 3.280270 5.269793 15 S 3.821082 1.788122 1.788122 4.348180 5.760729 16 O 5.069471 2.674919 2.674919 5.479861 7.100715 17 O 4.074191 2.639271 2.639270 4.570605 5.750421 18 H 4.528778 3.630032 1.105331 2.649275 4.835654 19 H 3.141369 1.105997 3.080951 5.145963 5.964226 11 12 13 14 15 11 H 0.000000 12 H 2.486984 0.000000 13 H 4.835653 2.649279 0.000000 14 H 5.964221 5.145955 4.162373 0.000000 15 S 5.760732 4.348186 2.450543 2.445000 0.000000 16 O 7.100717 5.479864 3.216675 2.834812 1.443328 17 O 5.750428 4.570618 2.867637 3.580557 1.445324 18 H 5.887499 5.454153 4.543047 1.746441 2.450543 19 H 5.269792 3.280265 1.746441 3.142231 2.445000 16 17 18 19 16 O 0.000000 17 O 2.487557 0.000000 18 H 3.216674 2.867638 0.000000 19 H 2.834811 3.580557 4.162375 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4637510 0.7217620 0.6446373 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5531807285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924484439909E-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=7.09D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.16D-08 Max=9.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222365 -0.000003454 0.001178801 2 6 -0.000222379 0.000003468 0.001178789 3 6 -0.000537905 0.000044068 -0.000133983 4 6 -0.000946513 -0.000011465 -0.001688887 5 6 -0.000946468 0.000011392 -0.001688792 6 6 -0.000537839 -0.000044086 -0.000133849 7 6 -0.000245746 0.000160933 0.001644570 8 6 -0.000245748 -0.000160914 0.001644676 9 1 -0.000044621 0.000003718 -0.000011732 10 1 -0.000094802 0.000004546 -0.000252301 11 1 -0.000094796 -0.000004555 -0.000252283 12 1 -0.000044610 -0.000003719 -0.000011713 13 1 -0.000028931 -0.000037711 0.000211718 14 1 -0.000046901 -0.000105019 0.000164759 15 16 0.001293397 0.000000023 0.000213657 16 8 -0.000661695 -0.000000029 -0.002731707 17 8 0.003703761 0.000000068 0.000291802 18 1 -0.000028935 0.000037724 0.000211734 19 1 -0.000046904 0.000105011 0.000164740 ------------------------------------------------------------------- Cartesian Forces: Max 0.003703761 RMS 0.000841062 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 = 0.003940350 at pt 48 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01118 # 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 -0.696796 0.712495 -0.382783 2 6 0 -0.696791 -0.712517 -0.382747 3 6 0 -1.866633 -1.413287 -0.114971 4 6 0 -3.035909 -0.697319 0.188396 5 6 0 -3.035915 0.697310 0.188357 6 6 0 -1.866644 1.413271 -0.115047 7 6 0 0.663583 1.316739 -0.515698 8 6 0 0.663591 -1.316758 -0.515638 9 1 0 -1.873448 -2.501401 -0.110474 10 1 0 -3.946731 -1.241401 0.436238 11 1 0 -3.946741 1.241398 0.436167 12 1 0 -1.873467 2.501384 -0.110609 13 1 0 0.763706 2.269395 0.036089 14 1 0 0.911154 -1.579042 -1.561317 15 16 0 1.680516 0.000008 0.138698 16 8 0 2.990065 -0.000002 -0.468515 17 8 0 1.579145 0.000040 1.580429 18 1 0 0.763722 -2.269390 0.036190 19 1 0 0.911147 1.578979 -1.561387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425011 0.000000 3 C 2.441146 1.389717 0.000000 4 C 2.790209 2.407884 1.404225 0.000000 5 C 2.407884 2.790209 2.431840 1.394628 0.000000 6 C 1.389717 2.441145 2.826558 2.431840 1.404225 7 C 1.494459 2.446666 3.743744 4.270646 3.816499 8 C 2.446665 1.494459 2.563569 3.816499 4.270646 9 H 3.433334 2.158416 1.088144 2.166876 3.416486 10 H 3.879507 3.393016 2.158745 1.089517 2.156300 11 H 3.393016 3.879507 3.417303 2.156300 1.089517 12 H 2.158416 3.433334 3.914680 3.416486 2.166876 13 H 2.175422 3.346681 4.528096 4.823035 4.114821 14 H 3.037366 2.173794 3.136159 4.406613 4.880829 15 S 2.535980 2.535978 3.826750 4.767955 4.767957 16 O 3.756054 3.756054 5.070491 6.101651 6.101651 17 O 3.088965 3.088962 4.092097 4.870605 4.870609 18 H 3.346683 2.175422 2.770294 4.114823 4.823038 19 H 2.173795 3.037369 4.331494 4.880832 4.406613 6 7 8 9 10 6 C 0.000000 7 C 2.563569 0.000000 8 C 3.743744 2.633497 0.000000 9 H 3.914680 4.602056 2.829152 0.000000 10 H 3.417303 5.357728 4.708164 2.486965 0.000000 11 H 2.158745 4.708164 5.357729 4.313456 2.482799 12 H 1.088144 2.829152 4.602057 5.002785 4.313456 13 H 2.770294 1.105463 3.629728 5.453123 5.888465 14 H 4.331489 3.088715 1.106131 3.272567 5.263389 15 S 3.826753 1.787783 1.787782 4.353135 5.770228 16 O 5.070493 2.673677 2.673677 5.480779 7.104842 17 O 4.092105 2.639261 2.639260 4.586584 5.778032 18 H 4.528100 3.629729 1.105463 2.651415 4.837888 19 H 3.136157 1.106130 3.088717 5.148652 5.961881 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 4.837887 2.651418 0.000000 14 H 5.961876 5.148645 4.169403 0.000000 15 S 5.770231 4.353140 2.449732 2.444457 0.000000 16 O 7.104843 5.480782 3.218922 2.830098 1.443477 17 O 5.778039 4.586596 2.863547 3.579145 1.445290 18 H 5.888470 5.453128 4.538786 1.746523 2.449732 19 H 5.263388 3.272562 1.746523 3.158022 2.444457 16 17 18 19 16 O 0.000000 17 O 2.487742 0.000000 18 H 3.218921 2.863547 0.000000 19 H 2.830097 3.579145 4.169405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668825 0.7198930 0.6428058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4501252947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928730034661E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.000217635 -0.000003319 0.001134820 2 6 -0.000217647 0.000003339 0.001134807 3 6 -0.000514776 0.000043197 -0.000138440 4 6 -0.000894305 -0.000011590 -0.001635736 5 6 -0.000894267 0.000011515 -0.001635653 6 6 -0.000514721 -0.000043215 -0.000138319 7 6 -0.000238888 0.000156915 0.001609956 8 6 -0.000238890 -0.000156885 0.001610048 9 1 -0.000042716 0.000003645 -0.000012391 10 1 -0.000088648 0.000004462 -0.000243670 11 1 -0.000088644 -0.000004472 -0.000243655 12 1 -0.000042707 -0.000003646 -0.000012372 13 1 -0.000028659 -0.000038388 0.000207439 14 1 -0.000044678 -0.000103006 0.000162914 15 16 0.001230051 0.000000021 0.000216980 16 8 -0.000690866 -0.000000041 -0.002645180 17 8 0.003601336 0.000000068 0.000258104 18 1 -0.000028662 0.000038401 0.000207452 19 1 -0.000044681 0.000103001 0.000162896 ------------------------------------------------------------------- Cartesian Forces: Max 0.003601336 RMS 0.000815623 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 = 0.004072195 at pt 48 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25548 # 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 -0.698043 0.712411 -0.375685 2 6 0 -0.698039 -0.712432 -0.375649 3 6 0 -1.869805 -1.413145 -0.115882 4 6 0 -3.041533 -0.697323 0.178124 5 6 0 -3.041539 0.697314 0.178086 6 6 0 -1.869816 1.413129 -0.115958 7 6 0 0.662028 1.317703 -0.505512 8 6 0 0.662036 -1.317722 -0.505451 9 1 0 -1.876609 -2.501268 -0.111441 10 1 0 -3.954375 -1.241445 0.418313 11 1 0 -3.954385 1.241442 0.418243 12 1 0 -1.876627 2.501252 -0.111575 13 1 0 0.761560 2.267174 0.052105 14 1 0 0.907990 -1.587041 -1.549862 15 16 0 1.683318 0.000008 0.139180 16 8 0 2.986893 -0.000002 -0.481094 17 8 0 1.596150 0.000040 1.581809 18 1 0 0.761575 -2.267168 0.052207 19 1 0 0.907983 1.586977 -1.549933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424843 0.000000 3 C 2.441006 1.389789 0.000000 4 C 2.790340 2.408082 1.404203 0.000000 5 C 2.408082 2.790340 2.431751 1.394637 0.000000 6 C 1.389789 2.441006 2.826274 2.431751 1.404203 7 C 1.494332 2.447059 3.744265 4.271306 3.816883 8 C 2.447059 1.494332 2.563414 3.816883 4.271307 9 H 3.433158 2.158418 1.088154 2.166821 3.416404 10 H 3.879650 3.393222 2.158767 1.089514 2.156331 11 H 3.393222 3.879650 3.417249 2.156331 1.089514 12 H 2.158418 3.433158 3.914405 3.416404 2.166821 13 H 2.175025 3.345364 4.527367 4.823654 4.116296 14 H 3.040643 2.173256 3.130924 4.401848 4.878817 15 S 2.538402 2.538401 3.832329 4.776192 4.776193 16 O 3.754651 3.754650 5.071280 6.104322 6.104323 17 O 3.098803 3.098800 4.109999 4.895380 4.895384 18 H 3.345365 2.175026 2.771601 4.116297 4.823658 19 H 2.173257 3.040647 4.332822 4.878820 4.401849 6 7 8 9 10 6 C 0.000000 7 C 2.563414 0.000000 8 C 3.744266 2.635425 0.000000 9 H 3.914405 4.602663 2.828559 0.000000 10 H 3.417250 5.358533 4.708547 2.486947 0.000000 11 H 2.158767 4.708547 5.358533 4.313421 2.482887 12 H 1.088154 2.828559 4.602664 5.002520 4.313421 13 H 2.771602 1.105594 3.629360 5.452038 5.889360 14 H 4.332817 3.096563 1.106264 3.264791 5.256971 15 S 3.832331 1.787450 1.787450 4.358012 5.779507 16 O 5.071281 2.672441 2.672441 5.481480 7.108539 17 O 4.110006 2.639266 2.639265 4.602574 5.805457 18 H 4.527370 3.629361 1.105594 2.653601 4.840075 19 H 3.130923 1.106263 3.096564 5.151404 5.959571 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 4.840074 2.653604 0.000000 14 H 5.959568 5.151398 4.176447 0.000000 15 S 5.779509 4.358017 2.448931 2.443914 0.000000 16 O 7.108540 5.481482 3.221257 2.825384 1.443623 17 O 5.805463 4.602585 2.859446 3.577674 1.445260 18 H 5.889364 5.452043 4.534342 1.746607 2.448931 19 H 5.256970 3.264786 1.746607 3.174018 2.443914 16 17 18 19 16 O 0.000000 17 O 2.487918 0.000000 18 H 3.221256 2.859445 0.000000 19 H 2.825383 3.577674 4.176449 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4699001 0.7180642 0.6410165 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3489925849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932848207349E-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=1.43D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.75D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212517 -0.000003128 0.001092714 2 6 -0.000212529 0.000003152 0.001092702 3 6 -0.000491926 0.000042335 -0.000141561 4 6 -0.000844225 -0.000011713 -0.001583977 5 6 -0.000844194 0.000011637 -0.001583903 6 6 -0.000491881 -0.000042351 -0.000141452 7 6 -0.000231893 0.000152960 0.001575037 8 6 -0.000231894 -0.000152925 0.001575116 9 1 -0.000040815 0.000003574 -0.000012859 10 1 -0.000082773 0.000004390 -0.000235349 11 1 -0.000082769 -0.000004400 -0.000235335 12 1 -0.000040809 -0.000003575 -0.000012843 13 1 -0.000028319 -0.000039051 0.000203082 14 1 -0.000042593 -0.000100954 0.000161009 15 16 0.001169153 0.000000020 0.000218268 16 8 -0.000717026 -0.000000051 -0.002559285 17 8 0.003497927 0.000000066 0.000224549 18 1 -0.000028321 0.000039062 0.000203092 19 1 -0.000042595 0.000100953 0.000160994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497927 RMS 0.000790526 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 = 0.004216582 at pt 48 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.49978 # 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 -0.699296 0.712326 -0.368635 2 6 0 -0.699292 -0.712347 -0.368600 3 6 0 -1.872929 -1.413003 -0.116838 4 6 0 -3.047011 -0.697329 0.167866 5 6 0 -3.047017 0.697319 0.167828 6 6 0 -1.872940 1.412987 -0.116913 7 6 0 0.660471 1.318670 -0.495237 8 6 0 0.660479 -1.318689 -0.495176 9 1 0 -1.879722 -2.501136 -0.112469 10 1 0 -3.961793 -1.241489 0.400453 11 1 0 -3.961803 1.241485 0.400384 12 1 0 -1.879740 2.501120 -0.112602 13 1 0 0.759378 2.264859 0.068300 14 1 0 0.904891 -1.595141 -1.538224 15 16 0 1.686059 0.000008 0.139677 16 8 0 2.983503 -0.000002 -0.493649 17 8 0 1.613178 0.000040 1.583072 18 1 0 0.759393 -2.264852 0.068403 19 1 0 0.904883 1.595077 -1.538297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424673 0.000000 3 C 2.440869 1.389866 0.000000 4 C 2.790471 2.408279 1.404177 0.000000 5 C 2.408279 2.790471 2.431661 1.394648 0.000000 6 C 1.389866 2.440869 2.825990 2.431661 1.404177 7 C 1.494205 2.447453 3.744775 4.271930 3.817223 8 C 2.447453 1.494205 2.563239 3.817224 4.271930 9 H 3.432982 2.158422 1.088163 2.166766 3.416323 10 H 3.879791 3.393427 2.158786 1.089510 2.156364 11 H 3.393427 3.879791 3.417194 2.156364 1.089510 12 H 2.158422 3.432982 3.914131 3.416323 2.166766 13 H 2.174627 3.344003 4.526587 4.824217 4.117733 14 H 3.043971 2.172728 3.125668 4.397083 4.876839 15 S 2.540806 2.540805 3.837811 4.784247 4.784249 16 O 3.753139 3.753139 5.071833 6.106633 6.106634 17 O 3.108706 3.108703 4.127873 4.920010 4.920013 18 H 3.344005 2.174628 2.772920 4.117735 4.824220 19 H 2.172729 3.043974 4.334205 4.876842 4.397083 6 7 8 9 10 6 C 0.000000 7 C 2.563239 0.000000 8 C 3.744776 2.637360 0.000000 9 H 3.914131 4.603261 2.827943 0.000000 10 H 3.417194 5.359291 4.708876 2.486930 0.000000 11 H 2.158786 4.708875 5.359292 4.313385 2.482974 12 H 1.088163 2.827944 4.603261 5.002256 4.313385 13 H 2.772920 1.105726 3.628927 5.450893 5.890183 14 H 4.334201 3.104491 1.106396 3.256942 5.250538 15 S 3.837814 1.787125 1.787125 4.362808 5.788570 16 O 5.071834 2.671213 2.671213 5.481964 7.111810 17 O 4.127879 2.639281 2.639280 4.618560 5.832691 18 H 4.526590 3.628927 1.105726 2.655837 4.842224 19 H 3.125666 1.106396 3.104492 5.154219 5.957298 11 12 13 14 15 11 H 0.000000 12 H 2.486930 0.000000 13 H 4.842223 2.655840 0.000000 14 H 5.957294 5.154214 4.183503 0.000000 15 S 5.788572 4.362811 2.448139 2.443374 0.000000 16 O 7.111811 5.481965 3.223681 2.820680 1.443767 17 O 5.832696 4.618570 2.855331 3.576139 1.445234 18 H 5.890187 5.450897 4.529712 1.746692 2.448139 19 H 5.250538 3.256938 1.746692 3.190219 2.443374 16 17 18 19 16 O 0.000000 17 O 2.488084 0.000000 18 H 3.223680 2.855330 0.000000 19 H 2.820679 3.576139 4.183505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4728088 0.7162758 0.6392691 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2498313956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936840895411E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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=7.39D-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=3.75D-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 -0.000207109 -0.000002918 0.001052232 2 6 -0.000207118 0.000002946 0.001052219 3 6 -0.000469486 0.000041479 -0.000143586 4 6 -0.000796170 -0.000011838 -0.001533460 5 6 -0.000796143 0.000011762 -0.001533393 6 6 -0.000469448 -0.000041495 -0.000143489 7 6 -0.000224820 0.000149003 0.001539804 8 6 -0.000224821 -0.000148962 0.001539873 9 1 -0.000038934 0.000003503 -0.000013176 10 1 -0.000077162 0.000004327 -0.000227295 11 1 -0.000077159 -0.000004336 -0.000227284 12 1 -0.000038928 -0.000003505 -0.000013161 13 1 -0.000027922 -0.000039690 0.000198633 14 1 -0.000040627 -0.000098846 0.000159038 15 16 0.001110588 0.000000019 0.000218009 16 8 -0.000740331 -0.000000058 -0.002474108 17 8 0.003394144 0.000000064 0.000191476 18 1 -0.000027925 0.000039702 0.000198643 19 1 -0.000040629 0.000098843 0.000159024 ------------------------------------------------------------------- Cartesian Forces: Max 0.003394144 RMS 0.000765792 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 = 0.004373028 at pt 48 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74408 # 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 -0.700553 0.712240 -0.361630 2 6 0 -0.700549 -0.712261 -0.361594 3 6 0 -1.876003 -1.412862 -0.117834 4 6 0 -3.052344 -0.697336 0.157619 5 6 0 -3.052350 0.697326 0.157582 6 6 0 -1.876013 1.412845 -0.117909 7 6 0 0.658911 1.319641 -0.484875 8 6 0 0.658919 -1.319659 -0.484814 9 1 0 -1.882783 -2.501005 -0.113550 10 1 0 -3.968989 -1.241532 0.382651 11 1 0 -3.968999 1.241527 0.382583 12 1 0 -1.882801 2.500988 -0.113682 13 1 0 0.757163 2.262448 0.084670 14 1 0 0.901852 -1.603342 -1.526405 15 16 0 1.688739 0.000008 0.140189 16 8 0 2.979895 -0.000002 -0.506177 17 8 0 1.630223 0.000041 1.584214 18 1 0 0.757178 -2.262441 0.084774 19 1 0 0.901844 1.603278 -1.526478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424501 0.000000 3 C 2.440733 1.389947 0.000000 4 C 2.790600 2.408474 1.404148 0.000000 5 C 2.408474 2.790600 2.431571 1.394662 0.000000 6 C 1.389947 2.440733 2.825707 2.431571 1.404148 7 C 1.494078 2.447847 3.745274 4.272519 3.817523 8 C 2.447847 1.494078 2.563043 3.817524 4.272519 9 H 3.432806 2.158427 1.088173 2.166709 3.416243 10 H 3.879930 3.393631 2.158803 1.089507 2.156398 11 H 3.393631 3.879929 3.417137 2.156398 1.089507 12 H 2.158427 3.432806 3.913858 3.416243 2.166709 13 H 2.174228 3.342600 4.525757 4.824728 4.119140 14 H 3.047347 2.172210 3.120390 4.392318 4.874894 15 S 2.543189 2.543189 3.843196 4.792125 4.792126 16 O 3.751518 3.751518 5.072152 6.108586 6.108586 17 O 3.118662 3.118660 4.145706 4.944486 4.944489 18 H 3.342601 2.174228 2.774253 4.119141 4.824730 19 H 2.172211 3.047350 4.335644 4.874897 4.392318 6 7 8 9 10 6 C 0.000000 7 C 2.563043 0.000000 8 C 3.745274 2.639300 0.000000 9 H 3.913858 4.603849 2.827307 0.000000 10 H 3.417137 5.360007 4.709155 2.486915 0.000000 11 H 2.158803 4.709155 5.360007 4.313350 2.483058 12 H 1.088173 2.827308 4.603850 5.001993 4.313350 13 H 2.774253 1.105858 3.628424 5.449688 5.890941 14 H 4.335641 3.112496 1.106528 3.249023 5.244092 15 S 3.843199 1.786807 1.786807 4.367519 5.797421 16 O 5.072153 2.669996 2.669996 5.482227 7.114662 17 O 4.145712 2.639303 2.639302 4.634528 5.859729 18 H 4.525760 3.628424 1.105858 2.658128 4.844342 19 H 3.120388 1.106528 3.112498 5.157098 5.955060 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 4.844341 2.658130 0.000000 14 H 5.955057 5.157093 4.190565 0.000000 15 S 5.797423 4.367522 2.447356 2.442838 0.000000 16 O 7.114662 5.482228 3.226193 2.815995 1.443909 17 O 5.859734 4.634536 2.851202 3.574536 1.445211 18 H 5.890944 5.449691 4.524889 1.746779 2.447356 19 H 5.244091 3.249019 1.746779 3.206620 2.442838 16 17 18 19 16 O 0.000000 17 O 2.488243 0.000000 18 H 3.226193 2.851202 0.000000 19 H 2.815993 3.574537 4.190566 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4756132 0.7145279 0.6375632 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1526755602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940710031396E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-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=7.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201553 -0.000002574 0.001013195 2 6 -0.000201561 0.000002603 0.001013184 3 6 -0.000447385 0.000040631 -0.000144753 4 6 -0.000750122 -0.000011851 -0.001484039 5 6 -0.000750099 0.000011776 -0.001483981 6 6 -0.000447354 -0.000040646 -0.000144666 7 6 -0.000217706 0.000144989 0.001504278 8 6 -0.000217708 -0.000144945 0.001504339 9 1 -0.000037082 0.000003434 -0.000013372 10 1 -0.000071801 0.000004270 -0.000219482 11 1 -0.000071799 -0.000004280 -0.000219471 12 1 -0.000037077 -0.000003436 -0.000013359 13 1 -0.000027479 -0.000040304 0.000194096 14 1 -0.000038767 -0.000096673 0.000157001 15 16 0.001054254 0.000000018 0.000216555 16 8 -0.000760936 -0.000000062 -0.002389740 17 8 0.003290425 0.000000060 0.000159124 18 1 -0.000027482 0.000040316 0.000194104 19 1 -0.000038769 0.000096672 0.000156988 ------------------------------------------------------------------- Cartesian Forces: Max 0.003290425 RMS 0.000741432 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 = 0.004541790 at pt 48 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.98838 # 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 -0.701813 0.712154 -0.354666 2 6 0 -0.701808 -0.712175 -0.354630 3 6 0 -1.879024 -1.412721 -0.118868 4 6 0 -3.057534 -0.697345 0.147383 5 6 0 -3.057539 0.697334 0.147346 6 6 0 -1.879033 1.412704 -0.118942 7 6 0 0.657351 1.320613 -0.474427 8 6 0 0.657359 -1.320631 -0.474365 9 1 0 -1.885792 -2.500874 -0.114679 10 1 0 -3.975967 -1.241573 0.364903 11 1 0 -3.975976 1.241568 0.364835 12 1 0 -1.885809 2.500858 -0.114810 13 1 0 0.754918 2.259939 0.101212 14 1 0 0.898872 -1.611641 -1.514404 15 16 0 1.691359 0.000008 0.140712 16 8 0 2.976072 -0.000003 -0.518673 17 8 0 1.647277 0.000041 1.585231 18 1 0 0.754933 -2.259930 0.101316 19 1 0 0.898864 1.611577 -1.514478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424328 0.000000 3 C 2.440598 1.390031 0.000000 4 C 2.790728 2.408668 1.404115 0.000000 5 C 2.408668 2.790728 2.431481 1.394679 0.000000 6 C 1.390031 2.440598 2.825425 2.431481 1.404115 7 C 1.493952 2.448242 3.745762 4.273076 3.817786 8 C 2.448242 1.493952 2.562830 3.817786 4.273076 9 H 3.432630 2.158435 1.088182 2.166651 3.416165 10 H 3.880067 3.393834 2.158819 1.089504 2.156433 11 H 3.393834 3.880067 3.417079 2.156433 1.089504 12 H 2.158435 3.432630 3.913587 3.416165 2.166651 13 H 2.173828 3.341153 4.524877 4.825189 4.120521 14 H 3.050771 2.171702 3.115091 4.387553 4.872983 15 S 2.545549 2.545548 3.848482 4.799826 4.799827 16 O 3.749786 3.749787 5.072235 6.110181 6.110182 17 O 3.128662 3.128660 4.163489 4.968803 4.968805 18 H 3.341154 2.173828 2.775603 4.120522 4.825192 19 H 2.171703 3.050774 4.337138 4.872985 4.387553 6 7 8 9 10 6 C 0.000000 7 C 2.562830 0.000000 8 C 3.745763 2.641245 0.000000 9 H 3.913587 4.604428 2.826652 0.000000 10 H 3.417079 5.360682 4.709388 2.486900 0.000000 11 H 2.158819 4.709388 5.360683 4.313314 2.483141 12 H 1.088182 2.826652 4.604429 5.001732 4.313314 13 H 2.775604 1.105989 3.627849 5.448422 5.891638 14 H 4.337135 3.120577 1.106659 3.241036 5.237633 15 S 3.848484 1.786495 1.786495 4.372144 5.806063 16 O 5.072235 2.668792 2.668792 5.482270 7.117096 17 O 4.163494 2.639328 2.639327 4.650467 5.886568 18 H 4.524880 3.627850 1.105989 2.660477 4.846437 19 H 3.115090 1.106659 3.120578 5.160039 5.952858 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 4.846436 2.660479 0.000000 14 H 5.952855 5.160034 4.197626 0.000000 15 S 5.806065 4.372147 2.446583 2.442305 0.000000 16 O 7.117096 5.482271 3.228795 2.811337 1.444049 17 O 5.886572 4.650475 2.847060 3.572865 1.445191 18 H 5.891641 5.448425 4.519869 1.746868 2.446583 19 H 5.237632 3.241033 1.746868 3.223218 2.442305 16 17 18 19 16 O 0.000000 17 O 2.488395 0.000000 18 H 3.228795 2.847060 0.000000 19 H 2.811336 3.572865 4.197627 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4783171 0.7128202 0.6358982 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0575489463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944457547751E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-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 -0.000195838 -0.000002227 0.000975431 2 6 -0.000195845 0.000002258 0.000975421 3 6 -0.000425814 0.000039791 -0.000145188 4 6 -0.000705930 -0.000011880 -0.001435648 5 6 -0.000705912 0.000011807 -0.001435596 6 6 -0.000425787 -0.000039805 -0.000145108 7 6 -0.000210587 0.000140914 0.001468506 8 6 -0.000210588 -0.000140866 0.001468561 9 1 -0.000035265 0.000003367 -0.000013471 10 1 -0.000066678 0.000004218 -0.000211878 11 1 -0.000066676 -0.000004228 -0.000211869 12 1 -0.000035261 -0.000003368 -0.000013458 13 1 -0.000026998 -0.000040888 0.000189470 14 1 -0.000037000 -0.000094430 0.000154897 15 16 0.001000065 0.000000015 0.000214169 16 8 -0.000778982 -0.000000064 -0.002306276 17 8 0.003187099 0.000000057 0.000127674 18 1 -0.000027000 0.000040899 0.000189476 19 1 -0.000037002 0.000094431 0.000154886 ------------------------------------------------------------------- Cartesian Forces: Max 0.003187099 RMS 0.000717457 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 = 0.004723316 at pt 48 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23267 # 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 -0.703073 0.712067 -0.347740 2 6 0 -0.703069 -0.712087 -0.347705 3 6 0 -1.881991 -1.412581 -0.119936 4 6 0 -3.062581 -0.697354 0.137156 5 6 0 -3.062586 0.697343 0.137119 6 6 0 -1.882000 1.412564 -0.120009 7 6 0 0.655790 1.321587 -0.463895 8 6 0 0.655798 -1.321605 -0.463833 9 1 0 -1.888745 -2.500744 -0.115850 10 1 0 -3.982730 -1.241615 0.347204 11 1 0 -3.982739 1.241608 0.347137 12 1 0 -1.888762 2.500728 -0.115980 13 1 0 0.752645 2.257328 0.117921 14 1 0 0.895947 -1.620035 -1.502222 15 16 0 1.693919 0.000008 0.141244 16 8 0 2.972033 -0.000003 -0.531136 17 8 0 1.664336 0.000041 1.586117 18 1 0 0.752660 -2.257319 0.118026 19 1 0 0.895939 1.619971 -1.502297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424154 0.000000 3 C 2.440465 1.390118 0.000000 4 C 2.790855 2.408860 1.404080 0.000000 5 C 2.408860 2.790855 2.431391 1.394698 0.000000 6 C 1.390118 2.440465 2.825146 2.431391 1.404080 7 C 1.493826 2.448638 3.746240 4.273602 3.818013 8 C 2.448638 1.493826 2.562599 3.818013 4.273602 9 H 3.432455 2.158443 1.088192 2.166592 3.416088 10 H 3.880202 3.394035 2.158832 1.089501 2.156469 11 H 3.394035 3.880202 3.417019 2.156469 1.089501 12 H 2.158443 3.432455 3.913317 3.416088 2.166592 13 H 2.173428 3.339662 4.523949 4.825606 4.121882 14 H 3.054242 2.171205 3.109774 4.382790 4.871105 15 S 2.547882 2.547882 3.853668 4.807351 4.807352 16 O 3.747944 3.747944 5.072082 6.111423 6.111423 17 O 3.138695 3.138693 4.181214 4.992954 4.992957 18 H 3.339663 2.173428 2.776975 4.121883 4.825608 19 H 2.171205 3.054244 4.338685 4.871108 4.382790 6 7 8 9 10 6 C 0.000000 7 C 2.562599 0.000000 8 C 3.746241 2.643192 0.000000 9 H 3.913317 4.604998 2.825980 0.000000 10 H 3.417019 5.361320 4.709578 2.486886 0.000000 11 H 2.158832 4.709578 5.361321 4.313278 2.483223 12 H 1.088192 2.825980 4.604999 5.001472 4.313278 13 H 2.776975 1.106120 3.627200 5.447095 5.892279 14 H 4.338682 3.128728 1.106790 3.232984 5.231163 15 S 3.853669 1.786190 1.786190 4.376681 5.814498 16 O 5.072082 2.667603 2.667603 5.482092 7.119116 17 O 4.181218 2.639355 2.639354 4.666369 5.913203 18 H 4.523951 3.627200 1.106120 2.662888 4.848515 19 H 3.109772 1.106790 3.128729 5.163041 5.950692 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 4.848514 2.662890 0.000000 14 H 5.950690 5.163037 4.204681 0.000000 15 S 5.814500 4.376684 2.445820 2.441778 0.000000 16 O 7.119116 5.482092 3.231486 2.806714 1.444185 17 O 5.913206 4.666376 2.842908 3.571121 1.445176 18 H 5.892281 5.447097 4.514647 1.746959 2.445820 19 H 5.231163 3.232981 1.746959 3.240006 2.441778 16 17 18 19 16 O 0.000000 17 O 2.488540 0.000000 18 H 3.231486 2.842907 0.000000 19 H 2.806713 3.571121 4.204682 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4809237 0.7111529 0.6342739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9644695358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000322 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948085379313E-01 A.U. after 12 cycles NFock= 11 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=1.41D-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 -0.000190041 -0.000001827 0.000938832 2 6 -0.000190048 0.000001859 0.000938820 3 6 -0.000404730 0.000038956 -0.000145036 4 6 -0.000663561 -0.000011861 -0.001388198 5 6 -0.000663544 0.000011789 -0.001388153 6 6 -0.000404709 -0.000038971 -0.000144966 7 6 -0.000203484 0.000136775 0.001432524 8 6 -0.000203485 -0.000136726 0.001432569 9 1 -0.000033490 0.000003299 -0.000013491 10 1 -0.000061784 0.000004172 -0.000204470 11 1 -0.000061783 -0.000004181 -0.000204461 12 1 -0.000033487 -0.000003301 -0.000013481 13 1 -0.000026485 -0.000041440 0.000184765 14 1 -0.000035322 -0.000092124 0.000152729 15 16 0.000947919 0.000000016 0.000211093 16 8 -0.000794562 -0.000000066 -0.002223827 17 8 0.003084408 0.000000052 0.000097264 18 1 -0.000026487 0.000041451 0.000184769 19 1 -0.000035324 0.000092126 0.000152718 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084408 RMS 0.000693874 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 = 0.004916875 at pt 48 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.47697 # 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 -0.704333 0.711980 -0.340852 2 6 0 -0.704329 -0.712000 -0.340816 3 6 0 -1.884902 -1.412442 -0.121035 4 6 0 -3.067487 -0.697365 0.126938 5 6 0 -3.067492 0.697353 0.126901 6 6 0 -1.884912 1.412426 -0.121108 7 6 0 0.654230 1.322561 -0.453280 8 6 0 0.654238 -1.322579 -0.453218 9 1 0 -1.891641 -2.500615 -0.117059 10 1 0 -3.989281 -1.241655 0.329551 11 1 0 -3.989289 1.241647 0.329485 12 1 0 -1.891657 2.500599 -0.117188 13 1 0 0.750345 2.254614 0.134794 14 1 0 0.893077 -1.628521 -1.489859 15 16 0 1.696419 0.000008 0.141785 16 8 0 2.967781 -0.000003 -0.543560 17 8 0 1.681394 0.000042 1.586871 18 1 0 0.750360 -2.254604 0.134899 19 1 0 0.893068 1.628457 -1.489935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423980 0.000000 3 C 2.440334 1.390207 0.000000 4 C 2.790981 2.409051 1.404042 0.000000 5 C 2.409051 2.790981 2.431302 1.394718 0.000000 6 C 1.390207 2.440334 2.824868 2.431302 1.404042 7 C 1.493701 2.449034 3.746708 4.274100 3.818207 8 C 2.449034 1.493701 2.562353 3.818207 4.274100 9 H 3.432280 2.158453 1.088201 2.166532 3.416013 10 H 3.880336 3.394235 2.158843 1.089498 2.156505 11 H 3.394235 3.880336 3.416958 2.156505 1.089498 12 H 2.158453 3.432280 3.913049 3.416013 2.166532 13 H 2.173028 3.338126 4.522973 4.825980 4.123227 14 H 3.057758 2.170718 3.104438 4.378030 4.869262 15 S 2.550188 2.550187 3.858751 4.814702 4.814703 16 O 3.745989 3.745989 5.071691 6.112311 6.112311 17 O 3.148756 3.148754 4.198872 5.016936 5.016938 18 H 3.338127 2.173028 2.778371 4.123228 4.825982 19 H 2.170718 3.057759 4.340286 4.869264 4.378031 6 7 8 9 10 6 C 0.000000 7 C 2.562353 0.000000 8 C 3.746709 2.645140 0.000000 9 H 3.913049 4.605559 2.825291 0.000000 10 H 3.416959 5.361923 4.709728 2.486872 0.000000 11 H 2.158843 4.709728 5.361923 4.313242 2.483302 12 H 1.088201 2.825291 4.605560 5.001214 4.313242 13 H 2.778371 1.106251 3.626473 5.445707 5.892867 14 H 4.340283 3.136946 1.106919 3.224869 5.224685 15 S 3.858752 1.785892 1.785891 4.381129 5.822729 16 O 5.071691 2.666430 2.666430 5.481691 7.120725 17 O 4.198876 2.639382 2.639382 4.682225 5.939631 18 H 4.522975 3.626473 1.106251 2.665365 4.850582 19 H 3.104437 1.106919 3.136947 5.166104 5.948563 11 12 13 14 15 11 H 0.000000 12 H 2.486872 0.000000 13 H 4.850581 2.665367 0.000000 14 H 5.948561 5.166101 4.211723 0.000000 15 S 5.822730 4.381131 2.445067 2.441256 0.000000 16 O 7.120725 5.481691 3.234267 2.802133 1.444319 17 O 5.939634 4.682232 2.838746 3.569303 1.445163 18 H 5.892869 5.445709 4.509218 1.747051 2.445067 19 H 5.224684 3.224866 1.747051 3.256978 2.441256 16 17 18 19 16 O 0.000000 17 O 2.488679 0.000000 18 H 3.234267 2.838745 0.000000 19 H 2.802132 3.569304 4.211724 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4834359 0.7095257 0.6326898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8734492006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951595464100E-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 -0.000184162 -0.000001429 0.000903287 2 6 -0.000184168 0.000001461 0.000903277 3 6 -0.000384228 0.000038131 -0.000144384 4 6 -0.000622913 -0.000011857 -0.001341655 5 6 -0.000622900 0.000011787 -0.001341616 6 6 -0.000384209 -0.000038144 -0.000144322 7 6 -0.000196412 0.000132563 0.001396388 8 6 -0.000196412 -0.000132511 0.001396429 9 1 -0.000031758 0.000003233 -0.000013447 10 1 -0.000057109 0.000004129 -0.000197235 11 1 -0.000057108 -0.000004138 -0.000197228 12 1 -0.000031756 -0.000003234 -0.000013437 13 1 -0.000025946 -0.000041959 0.000179985 14 1 -0.000033722 -0.000089756 0.000150505 15 16 0.000897757 0.000000014 0.000207442 16 8 -0.000807829 -0.000000065 -0.002142449 17 8 0.002982547 0.000000047 0.000067976 18 1 -0.000025948 0.000041969 0.000179988 19 1 -0.000033723 0.000089759 0.000150495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002982547 RMS 0.000670689 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 = 0.005125030 at pt 48 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72127 # 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 -0.705593 0.711893 -0.333999 2 6 0 -0.705588 -0.711913 -0.333963 3 6 0 -1.887758 -1.412305 -0.122165 4 6 0 -3.072252 -0.697377 0.116728 5 6 0 -3.072257 0.697364 0.116692 6 6 0 -1.887767 1.412288 -0.122238 7 6 0 0.652670 1.323535 -0.442584 8 6 0 0.652678 -1.323552 -0.442522 9 1 0 -1.894478 -2.500487 -0.118302 10 1 0 -3.995621 -1.241694 0.311943 11 1 0 -3.995629 1.241686 0.311878 12 1 0 -1.894494 2.500470 -0.118431 13 1 0 0.748020 2.251794 0.151826 14 1 0 0.890259 -1.637096 -1.477316 15 16 0 1.698861 0.000008 0.142334 16 8 0 2.963315 -0.000004 -0.555943 17 8 0 1.698447 0.000042 1.587488 18 1 0 0.748035 -2.251783 0.151931 19 1 0 0.890250 1.637032 -1.477393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423805 0.000000 3 C 2.440205 1.390299 0.000000 4 C 2.791106 2.409239 1.404001 0.000000 5 C 2.409239 2.791106 2.431213 1.394741 0.000000 6 C 1.390299 2.440205 2.824593 2.431213 1.404001 7 C 1.493578 2.449430 3.747167 4.274571 3.818371 8 C 2.449430 1.493578 2.562092 3.818371 4.274571 9 H 3.432107 2.158464 1.088210 2.166472 3.415939 10 H 3.880468 3.394434 2.158853 1.089495 2.156542 11 H 3.394434 3.880468 3.416897 2.156542 1.089495 12 H 2.158464 3.432107 3.912783 3.415939 2.166472 13 H 2.172628 3.336544 4.521949 4.826316 4.124561 14 H 3.061317 2.170241 3.099087 4.373276 4.867452 15 S 2.552463 2.552463 3.863731 4.821879 4.821880 16 O 3.743921 3.743921 5.071062 6.112846 6.112847 17 O 3.158837 3.158836 4.216456 5.040744 5.040746 18 H 3.336545 2.172628 2.779794 4.124562 4.826317 19 H 2.170241 3.061319 4.341938 4.867454 4.373276 6 7 8 9 10 6 C 0.000000 7 C 2.562092 0.000000 8 C 3.747167 2.647086 0.000000 9 H 3.912783 4.606112 2.824588 0.000000 10 H 3.416897 5.362492 4.709841 2.486860 0.000000 11 H 2.158853 4.709841 5.362492 4.313207 2.483380 12 H 1.088210 2.824588 4.606112 5.000958 4.313207 13 H 2.779794 1.106382 3.625664 5.444258 5.893406 14 H 4.341935 3.145227 1.107047 3.216694 5.218200 15 S 3.863733 1.785600 1.785600 4.385487 5.830756 16 O 5.071062 2.665274 2.665275 5.481068 7.121925 17 O 4.216460 2.639408 2.639408 4.698029 5.965847 18 H 4.521950 3.625664 1.106382 2.667912 4.852644 19 H 3.099086 1.107047 3.145228 5.169226 5.946471 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 4.852643 2.667913 0.000000 14 H 5.946469 5.169223 4.218744 0.000000 15 S 5.830757 4.385489 2.444325 2.440740 0.000000 16 O 7.121925 5.481068 3.237138 2.797600 1.444450 17 O 5.965850 4.698035 2.834577 3.567410 1.445155 18 H 5.893408 5.444260 4.503577 1.747145 2.444325 19 H 5.218199 3.216691 1.747145 3.274128 2.440740 16 17 18 19 16 O 0.000000 17 O 2.488813 0.000000 18 H 3.237138 2.834576 0.000000 19 H 2.797599 3.567410 4.218744 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858562 0.7079386 0.6311457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7844985528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954989744112E-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=6.74D-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 -0.000178210 -0.000001073 0.000868725 2 6 -0.000178213 0.000001105 0.000868716 3 6 -0.000364353 0.000037314 -0.000143308 4 6 -0.000583915 -0.000011895 -0.001295975 5 6 -0.000583902 0.000011827 -0.001295938 6 6 -0.000364339 -0.000037327 -0.000143253 7 6 -0.000189396 0.000128309 0.001360139 8 6 -0.000189397 -0.000128256 0.001360174 9 1 -0.000030074 0.000003167 -0.000013351 10 1 -0.000052647 0.000004088 -0.000190168 11 1 -0.000052646 -0.000004096 -0.000190160 12 1 -0.000030072 -0.000003168 -0.000013343 13 1 -0.000025385 -0.000042442 0.000175139 14 1 -0.000032192 -0.000087328 0.000148224 15 16 0.000849520 0.000000013 0.000203355 16 8 -0.000818857 -0.000000064 -0.002062235 17 8 0.002881660 0.000000044 0.000039904 18 1 -0.000025387 0.000042452 0.000175142 19 1 -0.000032194 0.000087330 0.000148215 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881660 RMS 0.000647907 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 = 0.005346789 at pt 48 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96557 # 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 -0.706849 0.711805 -0.327180 2 6 0 -0.706845 -0.711825 -0.327145 3 6 0 -1.890555 -1.412169 -0.123324 4 6 0 -3.076877 -0.697389 0.106527 5 6 0 -3.076881 0.697376 0.106490 6 6 0 -1.890564 1.412152 -0.123396 7 6 0 0.651112 1.324507 -0.431808 8 6 0 0.651120 -1.324523 -0.431745 9 1 0 -1.897255 -2.500360 -0.119578 10 1 0 -4.001753 -1.241733 0.294378 11 1 0 -4.001762 1.241724 0.294314 12 1 0 -1.897272 2.500344 -0.119706 13 1 0 0.745672 2.248866 0.169013 14 1 0 0.887492 -1.645756 -1.464592 15 16 0 1.701243 0.000008 0.142889 16 8 0 2.958638 -0.000004 -0.568282 17 8 0 1.715491 0.000042 1.587968 18 1 0 0.745687 -2.248854 0.169119 19 1 0 0.887483 1.645692 -1.464670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423631 0.000000 3 C 2.440078 1.390393 0.000000 4 C 2.791229 2.409425 1.403959 0.000000 5 C 2.409425 2.791229 2.431124 1.394766 0.000000 6 C 1.390393 2.440078 2.824320 2.431124 1.403959 7 C 1.493455 2.449826 3.747616 4.275016 3.818506 8 C 2.449826 1.493455 2.561819 3.818506 4.275017 9 H 3.431935 2.158476 1.088219 2.166411 3.415867 10 H 3.880598 3.394630 2.158861 1.089493 2.156579 11 H 3.394630 3.880598 3.416834 2.156579 1.089493 12 H 2.158476 3.431935 3.912520 3.415867 2.166411 13 H 2.172230 3.334917 4.520877 4.826614 4.125887 14 H 3.064918 2.169775 3.093721 4.368527 4.865678 15 S 2.554707 2.554707 3.868608 4.828883 4.828884 16 O 3.741738 3.741738 5.070194 6.113031 6.113031 17 O 3.168933 3.168931 4.233961 5.064373 5.064374 18 H 3.334918 2.172230 2.781247 4.125888 4.826616 19 H 2.169775 3.064920 4.343641 4.865680 4.368528 6 7 8 9 10 6 C 0.000000 7 C 2.561819 0.000000 8 C 3.747616 2.649030 0.000000 9 H 3.912520 4.606655 2.823873 0.000000 10 H 3.416834 5.363029 4.709919 2.486848 0.000000 11 H 2.158861 4.709919 5.363030 4.313171 2.483456 12 H 1.088219 2.823873 4.606655 5.000704 4.313171 13 H 2.781247 1.106511 3.624770 5.442747 5.893899 14 H 4.343639 3.153566 1.107174 3.208462 5.211711 15 S 3.868609 1.785314 1.785314 4.389752 5.838582 16 O 5.070194 2.664138 2.664138 5.480220 7.122718 17 O 4.233964 2.639433 2.639432 4.713774 5.991850 18 H 4.520878 3.624770 1.106511 2.670533 4.854706 19 H 3.093720 1.107174 3.153566 5.172407 5.944418 11 12 13 14 15 11 H 0.000000 12 H 2.486848 0.000000 13 H 4.854705 2.670534 0.000000 14 H 5.944416 5.172404 4.225737 0.000000 15 S 5.838583 4.389754 2.443595 2.440230 0.000000 16 O 7.122718 5.480220 3.240098 2.793119 1.444578 17 O 5.991852 4.713779 2.830404 3.565439 1.445149 18 H 5.893901 5.442749 4.497719 1.747240 2.443595 19 H 5.211710 3.208460 1.747240 3.291448 2.440230 16 17 18 19 16 O 0.000000 17 O 2.488940 0.000000 18 H 3.240098 2.830404 0.000000 19 H 2.793119 3.565439 4.225738 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881870 0.7063913 0.6296412 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6976247013 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000303 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958270164502E-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 -0.000172290 -0.000000602 0.000835107 2 6 -0.000172294 0.000000634 0.000835099 3 6 -0.000344943 0.000036505 -0.000141910 4 6 -0.000546601 -0.000011822 -0.001251108 5 6 -0.000546591 0.000011756 -0.001251074 6 6 -0.000344930 -0.000036516 -0.000141861 7 6 -0.000182440 0.000124000 0.001323819 8 6 -0.000182440 -0.000123948 0.001323851 9 1 -0.000028439 0.000003103 -0.000013216 10 1 -0.000048388 0.000004049 -0.000183258 11 1 -0.000048387 -0.000004058 -0.000183252 12 1 -0.000028437 -0.000003104 -0.000013208 13 1 -0.000024807 -0.000042890 0.000170235 14 1 -0.000030730 -0.000084848 0.000145894 15 16 0.000803144 0.000000012 0.000198917 16 8 -0.000827755 -0.000000063 -0.001983236 17 8 0.002781869 0.000000040 0.000013078 18 1 -0.000024809 0.000042899 0.000170237 19 1 -0.000030732 0.000084852 0.000145885 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781869 RMS 0.000625528 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 = 0.005583810 at pt 48 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.20987 # 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 -0.708103 0.711719 -0.320395 2 6 0 -0.708099 -0.711738 -0.320360 3 6 0 -1.893294 -1.412034 -0.124509 4 6 0 -3.081362 -0.697403 0.096333 5 6 0 -3.081366 0.697389 0.096297 6 6 0 -1.893303 1.412016 -0.124581 7 6 0 0.649555 1.325476 -0.420953 8 6 0 0.649563 -1.325492 -0.420890 9 1 0 -1.899972 -2.500235 -0.120884 10 1 0 -4.007679 -1.241771 0.276856 11 1 0 -4.007688 1.241760 0.276792 12 1 0 -1.899988 2.500218 -0.121011 13 1 0 0.743302 2.245826 0.186352 14 1 0 0.884775 -1.654498 -1.451688 15 16 0 1.703566 0.000008 0.143449 16 8 0 2.953749 -0.000005 -0.580574 17 8 0 1.732523 0.000042 1.588306 18 1 0 0.743316 -2.245813 0.186458 19 1 0 0.884766 1.654435 -1.451766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423457 0.000000 3 C 2.439953 1.390489 0.000000 4 C 2.791352 2.409610 1.403914 0.000000 5 C 2.409610 2.791352 2.431036 1.394792 0.000000 6 C 1.390489 2.439953 2.824050 2.431036 1.403914 7 C 1.493334 2.450221 3.748055 4.275437 3.818615 8 C 2.450221 1.493334 2.561533 3.818615 4.275438 9 H 3.431764 2.158489 1.088228 2.166349 3.415796 10 H 3.880726 3.394825 2.158867 1.089490 2.156617 11 H 3.394825 3.880726 3.416771 2.156617 1.089490 12 H 2.158489 3.431764 3.912259 3.415796 2.166349 13 H 2.171832 3.333243 4.519758 4.826878 4.127209 14 H 3.068560 2.169319 3.088343 4.363788 4.863940 15 S 2.556918 2.556918 3.873379 4.835715 4.835715 16 O 3.739438 3.739439 5.069087 6.112866 6.112866 17 O 3.179037 3.179036 4.251381 5.087819 5.087820 18 H 3.333244 2.171832 2.782733 4.127210 4.826879 19 H 2.169319 3.068562 4.345395 4.863941 4.363788 6 7 8 9 10 6 C 0.000000 7 C 2.561533 0.000000 8 C 3.748055 2.650968 0.000000 9 H 3.912259 4.607189 2.823146 0.000000 10 H 3.416771 5.363536 4.709965 2.486837 0.000000 11 H 2.158867 4.709964 5.363537 4.313136 2.483531 12 H 1.088228 2.823146 4.607189 5.000453 4.313136 13 H 2.782733 1.106641 3.623788 5.441175 5.894349 14 H 4.345393 3.161959 1.107300 3.200176 5.205220 15 S 3.873380 1.785036 1.785036 4.393925 5.846207 16 O 5.069087 2.663022 2.663022 5.479149 7.123107 17 O 4.251384 2.639454 2.639453 4.729454 6.017634 18 H 4.519759 3.623789 1.106641 2.673230 4.856772 19 H 3.088342 1.107300 3.161959 5.175644 5.942404 11 12 13 14 15 11 H 0.000000 12 H 2.486837 0.000000 13 H 4.856771 2.673232 0.000000 14 H 5.942402 5.175642 4.232696 0.000000 15 S 5.846208 4.393926 2.442876 2.439727 0.000000 16 O 7.123107 5.479149 3.243148 2.788698 1.444703 17 O 6.017636 4.729458 2.826230 3.563389 1.445147 18 H 5.894350 5.441177 4.491639 1.747337 2.442876 19 H 5.205220 3.200174 1.747337 3.308932 2.439727 16 17 18 19 16 O 0.000000 17 O 2.489063 0.000000 18 H 3.243148 2.826230 0.000000 19 H 2.788697 3.563389 4.232697 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4904303 0.7048837 0.6281761 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6128340525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961438672549E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-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 -0.000166344 -0.000000159 0.000802372 2 6 -0.000166348 0.000000191 0.000802365 3 6 -0.000326158 0.000035704 -0.000140208 4 6 -0.000510845 -0.000011776 -0.001207055 5 6 -0.000510837 0.000011713 -0.001207027 6 6 -0.000326147 -0.000035716 -0.000140163 7 6 -0.000175557 0.000119660 0.001287472 8 6 -0.000175557 -0.000119607 0.001287499 9 1 -0.000026854 0.000003039 -0.000013045 10 1 -0.000044327 0.000004012 -0.000176499 11 1 -0.000044326 -0.000004020 -0.000176493 12 1 -0.000026852 -0.000003040 -0.000013039 13 1 -0.000024215 -0.000043300 0.000165281 14 1 -0.000029331 -0.000082319 0.000143515 15 16 0.000758580 0.000000011 0.000194206 16 8 -0.000834601 -0.000000060 -0.001905513 17 8 0.002683269 0.000000035 -0.000012457 18 1 -0.000024216 0.000043309 0.000165282 19 1 -0.000029332 0.000082323 0.000143507 ------------------------------------------------------------------- Cartesian Forces: Max 0.002683269 RMS 0.000603557 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 = 0.005836744 at pt 48 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45417 # 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 -0.709352 0.711632 -0.313643 2 6 0 -0.709348 -0.711651 -0.313608 3 6 0 -1.895973 -1.411900 -0.125721 4 6 0 -3.085708 -0.697417 0.086149 5 6 0 -3.085712 0.697403 0.086113 6 6 0 -1.895982 1.411883 -0.125793 7 6 0 0.648001 1.326441 -0.410021 8 6 0 0.648009 -1.326457 -0.409958 9 1 0 -1.902627 -2.500111 -0.122217 10 1 0 -4.013401 -1.241807 0.259375 11 1 0 -4.013409 1.241796 0.259311 12 1 0 -1.902642 2.500094 -0.122344 13 1 0 0.740910 2.242674 0.203838 14 1 0 0.882108 -1.663318 -1.438603 15 16 0 1.705830 0.000008 0.144014 16 8 0 2.948648 -0.000005 -0.592816 17 8 0 1.749538 0.000043 1.588502 18 1 0 0.740924 -2.242660 0.203945 19 1 0 0.882099 1.663255 -1.438682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423283 0.000000 3 C 2.439831 1.390586 0.000000 4 C 2.791472 2.409791 1.403867 0.000000 5 C 2.409791 2.791472 2.430949 1.394819 0.000000 6 C 1.390586 2.439831 2.823783 2.430949 1.403867 7 C 1.493214 2.450615 3.748486 4.275835 3.818698 8 C 2.450615 1.493214 2.561237 3.818698 4.275835 9 H 3.431594 2.158502 1.088237 2.166288 3.415726 10 H 3.880852 3.395017 2.158873 1.089488 2.156655 11 H 3.395017 3.880852 3.416707 2.156655 1.089488 12 H 2.158502 3.431594 3.912001 3.415726 2.166288 13 H 2.171437 3.331521 4.518592 4.827110 4.128530 14 H 3.072242 2.168874 3.082954 4.359059 4.862238 15 S 2.559094 2.559094 3.878045 4.842374 4.842374 16 O 3.737022 3.737022 5.067740 6.112351 6.112351 17 O 3.189147 3.189146 4.268711 5.111078 5.111079 18 H 3.331522 2.171437 2.784254 4.128531 4.827111 19 H 2.168874 3.072243 4.347198 4.862239 4.359059 6 7 8 9 10 6 C 0.000000 7 C 2.561237 0.000000 8 C 3.748486 2.652898 0.000000 9 H 3.912001 4.607714 2.822410 0.000000 10 H 3.416707 5.364015 4.709980 2.486827 0.000000 11 H 2.158873 4.709980 5.364015 4.313100 2.483604 12 H 1.088237 2.822410 4.607715 5.000205 4.313100 13 H 2.784254 1.106769 3.622716 5.439541 5.894758 14 H 4.347197 3.170402 1.107424 3.191840 5.198732 15 S 3.878045 1.784764 1.784764 4.398004 5.853633 16 O 5.067739 2.661926 2.661927 5.477852 7.123092 17 O 4.268713 2.639472 2.639471 4.745064 6.043197 18 H 4.518593 3.622716 1.106769 2.676009 4.858846 19 H 3.082953 1.107424 3.170402 5.178938 5.940430 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 4.858846 2.676010 0.000000 14 H 5.940428 5.178936 4.239613 0.000000 15 S 5.853633 4.398005 2.442170 2.439231 0.000000 16 O 7.123092 5.477852 3.246286 2.784341 1.444824 17 O 6.043199 4.745068 2.822059 3.561259 1.445149 18 H 5.894759 5.439542 4.485333 1.747436 2.442170 19 H 5.198731 3.191838 1.747436 3.326573 2.439231 16 17 18 19 16 O 0.000000 17 O 2.489180 0.000000 18 H 3.246286 2.822058 0.000000 19 H 2.784340 3.561259 4.239614 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925881 0.7034157 0.6267501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5301318473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964497216279E-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=1.22D-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 -0.000160412 0.000000295 0.000770491 2 6 -0.000160415 -0.000000263 0.000770484 3 6 -0.000307955 0.000034913 -0.000138251 4 6 -0.000476628 -0.000011716 -0.001163798 5 6 -0.000476622 0.000011655 -0.001163774 6 6 -0.000307947 -0.000034924 -0.000138212 7 6 -0.000168754 0.000115294 0.001251129 8 6 -0.000168755 -0.000115241 0.001251154 9 1 -0.000025319 0.000002975 -0.000012846 10 1 -0.000040457 0.000003976 -0.000169885 11 1 -0.000040457 -0.000003984 -0.000169880 12 1 -0.000025318 -0.000002976 -0.000012841 13 1 -0.000023611 -0.000043671 0.000160282 14 1 -0.000027992 -0.000079746 0.000141092 15 16 0.000715780 0.000000010 0.000189277 16 8 -0.000839477 -0.000000058 -0.001829112 17 8 0.002585944 0.000000031 -0.000036679 18 1 -0.000023612 0.000043680 0.000160282 19 1 -0.000027993 0.000079750 0.000141085 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585944 RMS 0.000581993 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 = 0.006106792 at pt 48 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.69847 # 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 -0.710596 0.711546 -0.306924 2 6 0 -0.710592 -0.711565 -0.306889 3 6 0 -1.898592 -1.411768 -0.126958 4 6 0 -3.089915 -0.697431 0.075973 5 6 0 -3.089919 0.697417 0.075937 6 6 0 -1.898600 1.411751 -0.127029 7 6 0 0.646450 1.327402 -0.399013 8 6 0 0.646458 -1.327417 -0.398950 9 1 0 -1.905218 -2.499988 -0.123577 10 1 0 -4.018919 -1.241843 0.241936 11 1 0 -4.018927 1.241831 0.241872 12 1 0 -1.905234 2.499971 -0.123703 13 1 0 0.738499 2.239405 0.221467 14 1 0 0.879490 -1.672213 -1.425337 15 16 0 1.708035 0.000009 0.144584 16 8 0 2.943338 -0.000005 -0.605006 17 8 0 1.766532 0.000043 1.588553 18 1 0 0.738513 -2.239391 0.221574 19 1 0 0.879481 1.672151 -1.425417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423111 0.000000 3 C 2.439710 1.390684 0.000000 4 C 2.791591 2.409971 1.403819 0.000000 5 C 2.409971 2.791591 2.430862 1.394848 0.000000 6 C 1.390684 2.439710 2.823520 2.430862 1.403819 7 C 1.493095 2.451007 3.748907 4.276211 3.818758 8 C 2.451007 1.493095 2.560932 3.818758 4.276211 9 H 3.431427 2.158517 1.088245 2.166227 3.415658 10 H 3.880976 3.395207 2.158876 1.089485 2.156693 11 H 3.395207 3.880976 3.416643 2.156693 1.089485 12 H 2.158517 3.431427 3.911747 3.415658 2.166227 13 H 2.171043 3.329752 4.517379 4.827311 4.129854 14 H 3.075960 2.168440 3.077557 4.354343 4.860574 15 S 2.561235 2.561234 3.882603 4.848861 4.848861 16 O 3.734487 3.734487 5.066151 6.111487 6.111487 17 O 3.199255 3.199255 4.285945 5.134145 5.134146 18 H 3.329753 2.171043 2.785813 4.129854 4.827312 19 H 2.168440 3.075961 4.349050 4.860575 4.354343 6 7 8 9 10 6 C 0.000000 7 C 2.560932 0.000000 8 C 3.748907 2.654819 0.000000 9 H 3.911747 4.608231 2.821667 0.000000 10 H 3.416643 5.364467 4.709968 2.486818 0.000000 11 H 2.158876 4.709968 5.364467 4.313065 2.483674 12 H 1.088245 2.821667 4.608231 4.999960 4.313065 13 H 2.785813 1.106896 3.621548 5.437844 5.895128 14 H 4.349049 3.178889 1.107547 3.183456 5.192247 15 S 3.882604 1.784498 1.784498 4.401988 5.860860 16 O 5.066151 2.660853 2.660853 5.476329 7.122675 17 O 4.285947 2.639486 2.639486 4.760599 6.068534 18 H 4.517380 3.621548 1.106896 2.678872 4.860934 19 H 3.077556 1.107547 3.178890 5.182285 5.938497 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 4.860933 2.678873 0.000000 14 H 5.938496 5.182283 4.246481 0.000000 15 S 5.860861 4.401989 2.441477 2.438743 0.000000 16 O 7.122675 5.476329 3.249513 2.780052 1.444942 17 O 6.068536 4.760602 2.817893 3.559048 1.445154 18 H 5.895130 5.437845 4.478796 1.747536 2.441477 19 H 5.192247 3.183454 1.747536 3.344364 2.438743 16 17 18 19 16 O 0.000000 17 O 2.489292 0.000000 18 H 3.249513 2.817893 0.000000 19 H 2.780052 3.559048 4.246482 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946623 0.7019873 0.6253630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4495225659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967447742804E-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 -0.000154503 0.000000755 0.000739434 2 6 -0.000154506 -0.000000724 0.000739429 3 6 -0.000290342 0.000034132 -0.000136072 4 6 -0.000443906 -0.000011649 -0.001121328 5 6 -0.000443901 0.000011590 -0.001121308 6 6 -0.000290335 -0.000034143 -0.000136038 7 6 -0.000162040 0.000110915 0.001214827 8 6 -0.000162040 -0.000110863 0.001214848 9 1 -0.000023836 0.000002913 -0.000012623 10 1 -0.000036774 0.000003941 -0.000163412 11 1 -0.000036773 -0.000003949 -0.000163409 12 1 -0.000023835 -0.000002914 -0.000012618 13 1 -0.000022997 -0.000044002 0.000155245 14 1 -0.000026710 -0.000077133 0.000138627 15 16 0.000674701 0.000000010 0.000184178 16 8 -0.000842456 -0.000000055 -0.001754073 17 8 0.002489962 0.000000027 -0.000059574 18 1 -0.000022998 0.000044011 0.000155245 19 1 -0.000026711 0.000077138 0.000138621 ------------------------------------------------------------------- Cartesian Forces: Max 0.002489962 RMS 0.000560837 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 = 0.006395079 at pt 48 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94277 # 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 -0.711834 0.711460 -0.300236 2 6 0 -0.711830 -0.711479 -0.300201 3 6 0 -1.901149 -1.411638 -0.128220 4 6 0 -3.093983 -0.697447 0.065806 5 6 0 -3.093987 0.697431 0.065771 6 6 0 -1.901157 1.411621 -0.128290 7 6 0 0.644902 1.328356 -0.387931 8 6 0 0.644910 -1.328371 -0.387867 9 1 0 -1.907746 -2.499867 -0.124963 10 1 0 -4.024236 -1.241878 0.224538 11 1 0 -4.024244 1.241865 0.224475 12 1 0 -1.907762 2.499850 -0.125088 13 1 0 0.736068 2.236019 0.239235 14 1 0 0.876920 -1.681180 -1.411891 15 16 0 1.710181 0.000009 0.145158 16 8 0 2.937817 -0.000006 -0.617141 17 8 0 1.783503 0.000043 1.588458 18 1 0 0.736082 -2.236003 0.239342 19 1 0 0.876910 1.681118 -1.411971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422939 0.000000 3 C 2.439591 1.390784 0.000000 4 C 2.791709 2.410148 1.403770 0.000000 5 C 2.410148 2.791709 2.430776 1.394878 0.000000 6 C 1.390784 2.439591 2.823260 2.430776 1.403770 7 C 1.492978 2.451397 3.749319 4.276566 3.818796 8 C 2.451397 1.492978 2.560618 3.818796 4.276566 9 H 3.431261 2.158531 1.088254 2.166165 3.415592 10 H 3.881098 3.395395 2.158879 1.089483 2.156732 11 H 3.395395 3.881098 3.416579 2.156732 1.089483 12 H 2.158531 3.431261 3.911496 3.415592 2.166165 13 H 2.170652 3.327934 4.516120 4.827483 4.131182 14 H 3.079714 2.168017 3.072153 4.349642 4.858948 15 S 2.563337 2.563337 3.887053 4.855176 4.855176 16 O 3.731832 3.731832 5.064320 6.110275 6.110275 17 O 3.209359 3.209359 4.303079 5.157018 5.157019 18 H 3.327934 2.170652 2.787412 4.131183 4.827484 19 H 2.168017 3.079715 4.350950 4.858949 4.349642 6 7 8 9 10 6 C 0.000000 7 C 2.560618 0.000000 8 C 3.749319 2.656727 0.000000 9 H 3.911496 4.608737 2.820917 0.000000 10 H 3.416579 5.364892 4.709930 2.486809 0.000000 11 H 2.158879 4.709930 5.364893 4.313031 2.483744 12 H 1.088254 2.820917 4.608737 4.999718 4.313031 13 H 2.787412 1.107023 3.620282 5.436085 5.895463 14 H 4.350949 3.187418 1.107668 3.175027 5.185770 15 S 3.887054 1.784240 1.784240 4.405876 5.867889 16 O 5.064320 2.659802 2.659802 5.474581 7.121858 17 O 4.303080 2.639496 2.639496 4.776053 6.093643 18 H 4.516121 3.620282 1.107023 2.681822 4.863038 19 H 3.072153 1.107668 3.187418 5.185686 5.936607 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 4.863037 2.681823 0.000000 14 H 5.936606 5.185684 4.253293 0.000000 15 S 5.867890 4.405877 2.440797 2.438261 0.000000 16 O 7.121858 5.474581 3.252827 2.775837 1.445057 17 O 6.093644 4.776056 2.813736 3.556754 1.445161 18 H 5.895464 5.436086 4.472022 1.747637 2.440797 19 H 5.185770 3.175026 1.747637 3.362297 2.438261 16 17 18 19 16 O 0.000000 17 O 2.489399 0.000000 18 H 3.252827 2.813736 0.000000 19 H 2.775837 3.556754 4.253293 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966547 0.7005981 0.6240145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3710100214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970292195994E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 -0.000148633 0.000001221 0.000709183 2 6 -0.000148635 -0.000001190 0.000709177 3 6 -0.000273315 0.000033362 -0.000133696 4 6 -0.000412642 -0.000011571 -0.001079639 5 6 -0.000412637 0.000011514 -0.001079622 6 6 -0.000273309 -0.000033372 -0.000133667 7 6 -0.000155420 0.000106531 0.001178593 8 6 -0.000155420 -0.000106480 0.001178612 9 1 -0.000022404 0.000002851 -0.000012380 10 1 -0.000033270 0.000003908 -0.000157079 11 1 -0.000033270 -0.000003915 -0.000157075 12 1 -0.000022403 -0.000002852 -0.000012376 13 1 -0.000022375 -0.000044293 0.000150176 14 1 -0.000025483 -0.000074485 0.000136123 15 16 0.000635302 0.000000009 0.000178944 16 8 -0.000843609 -0.000000052 -0.001680429 17 8 0.002395382 0.000000023 -0.000081137 18 1 -0.000022376 0.000044301 0.000150176 19 1 -0.000025484 0.000074490 0.000136117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395382 RMS 0.000540088 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 = 0.006702876 at pt 48 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.18706 # 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 -0.713065 0.711375 -0.293579 2 6 0 -0.713061 -0.711394 -0.293544 3 6 0 -1.903643 -1.411510 -0.129505 4 6 0 -3.097913 -0.697462 0.055649 5 6 0 -3.097918 0.697447 0.055614 6 6 0 -1.903652 1.411493 -0.129575 7 6 0 0.643357 1.329304 -0.376775 8 6 0 0.643365 -1.329318 -0.376711 9 1 0 -1.910209 -2.499748 -0.126371 10 1 0 -4.029353 -1.241912 0.207181 11 1 0 -4.029360 1.241899 0.207119 12 1 0 -1.910225 2.499731 -0.126496 13 1 0 0.733620 2.232512 0.257138 14 1 0 0.874396 -1.690213 -1.398264 15 16 0 1.712268 0.000009 0.145735 16 8 0 2.932088 -0.000006 -0.629218 17 8 0 1.800447 0.000043 1.588214 18 1 0 0.733633 -2.232496 0.257245 19 1 0 0.874387 1.690152 -1.398345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422769 0.000000 3 C 2.439475 1.390884 0.000000 4 C 2.791824 2.410322 1.403719 0.000000 5 C 2.410322 2.791824 2.430691 1.394909 0.000000 6 C 1.390884 2.439475 2.823003 2.430691 1.403719 7 C 1.492863 2.451784 3.749722 4.276900 3.818814 8 C 2.451784 1.492863 2.560296 3.818814 4.276900 9 H 3.431097 2.158547 1.088262 2.166104 3.415527 10 H 3.881218 3.395580 2.158880 1.089480 2.156770 11 H 3.395580 3.881218 3.416514 2.156770 1.089480 12 H 2.158547 3.431097 3.911248 3.415527 2.166104 13 H 2.170264 3.326066 4.514814 4.827628 4.132519 14 H 3.083503 2.167606 3.066745 4.344958 4.857361 15 S 2.565401 2.565401 3.891395 4.861319 4.861319 16 O 3.729056 3.729056 5.062247 6.108715 6.108715 17 O 3.219454 3.219454 4.320107 5.179692 5.179692 18 H 3.326067 2.170264 2.789053 4.132520 4.827629 19 H 2.167606 3.083504 4.352897 4.857362 4.344958 6 7 8 9 10 6 C 0.000000 7 C 2.560296 0.000000 8 C 3.749722 2.658622 0.000000 9 H 3.911248 4.609235 2.820163 0.000000 10 H 3.416514 5.365294 4.709869 2.486800 0.000000 11 H 2.158880 4.709868 5.365294 4.312996 2.483811 12 H 1.088262 2.820163 4.609235 4.999479 4.312996 13 H 2.789053 1.107148 3.618915 5.434262 5.895763 14 H 4.352896 3.195982 1.107787 3.166558 5.179303 15 S 3.891395 1.783988 1.783988 4.409668 5.874721 16 O 5.062247 2.658774 2.658774 5.472605 7.120642 17 O 4.320109 2.639502 2.639502 4.791423 6.118519 18 H 4.514815 3.618915 1.107148 2.684863 4.865162 19 H 3.066745 1.107787 3.195983 5.189138 5.934760 11 12 13 14 15 11 H 0.000000 12 H 2.486800 0.000000 13 H 4.865161 2.684864 0.000000 14 H 5.934759 5.189137 4.260041 0.000000 15 S 5.874722 4.409668 2.440130 2.437788 0.000000 16 O 7.120642 5.472605 3.256229 2.771701 1.445168 17 O 6.118520 4.791425 2.809591 3.554376 1.445172 18 H 5.895764 5.434263 4.465008 1.747739 2.440130 19 H 5.179303 3.166556 1.747739 3.380365 2.437788 16 17 18 19 16 O 0.000000 17 O 2.489501 0.000000 18 H 3.256229 2.809591 0.000000 19 H 2.771700 3.554376 4.260041 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985672 0.6992482 0.6227045 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2945979425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.973032514607E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-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 -0.000142822 0.000001710 0.000679714 2 6 -0.000142824 -0.000001680 0.000679709 3 6 -0.000256846 0.000032599 -0.000131151 4 6 -0.000382811 -0.000011458 -0.001038727 5 6 -0.000382807 0.000011403 -0.001038713 6 6 -0.000256842 -0.000032609 -0.000131126 7 6 -0.000148904 0.000102156 0.001142459 8 6 -0.000148904 -0.000102105 0.001142475 9 1 -0.000021022 0.000002792 -0.000012118 10 1 -0.000029947 0.000003873 -0.000150881 11 1 -0.000029947 -0.000003881 -0.000150878 12 1 -0.000021021 -0.000002792 -0.000012115 13 1 -0.000021746 -0.000044540 0.000145080 14 1 -0.000024311 -0.000071807 0.000133581 15 16 0.000597581 0.000000007 0.000173596 16 8 -0.000843022 -0.000000049 -0.001608201 17 8 0.002302251 0.000000020 -0.000101360 18 1 -0.000021747 0.000044548 0.000145080 19 1 -0.000024312 0.000071811 0.000133576 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302251 RMS 0.000519746 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 = 0.007031405 at pt 48 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.43136 # 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 -0.714288 0.711291 -0.286954 2 6 0 -0.714284 -0.711309 -0.286919 3 6 0 -1.906074 -1.411384 -0.130812 4 6 0 -3.101705 -0.697479 0.045502 5 6 0 -3.101710 0.697462 0.045467 6 6 0 -1.906083 1.411367 -0.130883 7 6 0 0.641817 1.330243 -0.365547 8 6 0 0.641825 -1.330257 -0.365483 9 1 0 -1.912607 -2.499631 -0.127803 10 1 0 -4.034270 -1.241946 0.189867 11 1 0 -4.034278 1.241931 0.189804 12 1 0 -1.912623 2.499614 -0.127928 13 1 0 0.731154 2.228883 0.275170 14 1 0 0.871920 -1.699310 -1.384456 15 16 0 1.714296 0.000009 0.146314 16 8 0 2.926149 -0.000007 -0.641235 17 8 0 1.817361 0.000043 1.587821 18 1 0 0.731168 -2.228866 0.275277 19 1 0 0.871910 1.699249 -1.384537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422600 0.000000 3 C 2.439361 1.390984 0.000000 4 C 2.791938 2.410493 1.403668 0.000000 5 C 2.410493 2.791938 2.430608 1.394941 0.000000 6 C 1.390984 2.439361 2.822751 2.430608 1.403668 7 C 1.492749 2.452168 3.750116 4.277216 3.818813 8 C 2.452168 1.492749 2.559969 3.818813 4.277216 9 H 3.430935 2.158562 1.088271 2.166043 3.415464 10 H 3.881336 3.395763 2.158880 1.089478 2.156809 11 H 3.395763 3.881336 3.416450 2.156809 1.089478 12 H 2.158562 3.430935 3.911004 3.415464 2.166043 13 H 2.169879 3.324149 4.513462 4.827748 4.133867 14 H 3.087324 2.167205 3.061335 4.340293 4.855814 15 S 2.567424 2.567424 3.895627 4.867291 4.867291 16 O 3.726157 3.726157 5.059931 6.106808 6.106808 17 O 3.229536 3.229535 4.337026 5.202163 5.202163 18 H 3.324150 2.169879 2.790740 4.133867 4.827749 19 H 2.167205 3.087324 4.354890 4.855815 4.340293 6 7 8 9 10 6 C 0.000000 7 C 2.559969 0.000000 8 C 3.750116 2.660501 0.000000 9 H 3.911004 4.609723 2.819406 0.000000 10 H 3.416450 5.365671 4.709785 2.486793 0.000000 11 H 2.158880 4.709785 5.365671 4.312962 2.483876 12 H 1.088271 2.819406 4.609723 4.999245 4.312962 13 H 2.790740 1.107273 3.617443 5.432376 5.896032 14 H 4.354889 3.204578 1.107904 3.158051 5.172850 15 S 3.895627 1.783743 1.783743 4.413362 5.881357 16 O 5.059931 2.657770 2.657771 5.470402 7.119030 17 O 4.337027 2.639504 2.639504 4.806704 6.143158 18 H 4.513463 3.617444 1.107273 2.687998 4.867310 19 H 3.061335 1.107904 3.204578 5.192641 5.932957 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 4.867309 2.687999 0.000000 14 H 5.932956 5.192639 4.266718 0.000000 15 S 5.881357 4.413363 2.439478 2.437322 0.000000 16 O 7.119029 5.470402 3.259717 2.767647 1.445276 17 O 6.143159 4.806706 2.805463 3.551914 1.445186 18 H 5.896033 5.432377 4.457749 1.747843 2.439478 19 H 5.172850 3.158049 1.747843 3.398559 2.437322 16 17 18 19 16 O 0.000000 17 O 2.489599 0.000000 18 H 3.259717 2.805463 0.000000 19 H 2.767646 3.551914 4.266718 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5004013 0.6979374 0.6214328 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2202886790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975670629541E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-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=1.42D-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 -0.000137056 0.000002180 0.000651018 2 6 -0.000137057 -0.000002152 0.000651013 3 6 -0.000240993 0.000031854 -0.000128444 4 6 -0.000354346 -0.000011364 -0.000998592 5 6 -0.000354344 0.000011312 -0.000998579 6 6 -0.000240989 -0.000031862 -0.000128423 7 6 -0.000142488 0.000097794 0.001106443 8 6 -0.000142488 -0.000097744 0.001106458 9 1 -0.000019693 0.000002732 -0.000011843 10 1 -0.000026787 0.000003841 -0.000144820 11 1 -0.000026787 -0.000003848 -0.000144818 12 1 -0.000019692 -0.000002733 -0.000011840 13 1 -0.000021112 -0.000044744 0.000139966 14 1 -0.000023188 -0.000069100 0.000131003 15 16 0.000561425 0.000000008 0.000168178 16 8 -0.000840720 -0.000000047 -0.001537428 17 8 0.002210618 0.000000017 -0.000120257 18 1 -0.000021113 0.000044751 0.000139965 19 1 -0.000023189 0.000069105 0.000130998 ------------------------------------------------------------------- Cartesian Forces: Max 0.002210618 RMS 0.000499808 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 = 0.007382930 at pt 48 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.67566 # 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 -0.715503 0.711208 -0.280359 2 6 0 -0.715499 -0.711226 -0.280324 3 6 0 -1.908441 -1.411260 -0.132142 4 6 0 -3.105360 -0.697495 0.035365 5 6 0 -3.105364 0.697479 0.035330 6 6 0 -1.908449 1.411243 -0.132212 7 6 0 0.640281 1.331174 -0.354248 8 6 0 0.640289 -1.331187 -0.354184 9 1 0 -1.914939 -2.499516 -0.129257 10 1 0 -4.038990 -1.241978 0.172593 11 1 0 -4.038997 1.241962 0.172531 12 1 0 -1.914954 2.499498 -0.129381 13 1 0 0.728672 2.225130 0.293328 14 1 0 0.869490 -1.708467 -1.370468 15 16 0 1.716265 0.000009 0.146897 16 8 0 2.920003 -0.000007 -0.653189 17 8 0 1.834240 0.000043 1.587277 18 1 0 0.728685 -2.225111 0.293435 19 1 0 0.869480 1.708406 -1.370550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422434 0.000000 3 C 2.439250 1.391085 0.000000 4 C 2.792050 2.410661 1.403615 0.000000 5 C 2.410661 2.792050 2.430525 1.394974 0.000000 6 C 1.391085 2.439250 2.822503 2.430525 1.403615 7 C 1.492638 2.452549 3.750501 4.277514 3.818796 8 C 2.452549 1.492638 2.559636 3.818796 4.277514 9 H 3.430776 2.158578 1.088279 2.165982 3.415402 10 H 3.881451 3.395942 2.158879 1.089476 2.156847 11 H 3.395942 3.881451 3.416385 2.156847 1.089476 12 H 2.158578 3.430776 3.910765 3.415402 2.165982 13 H 2.169497 3.322181 4.512064 4.827844 4.135228 14 H 3.091175 2.166816 3.055925 4.335650 4.854308 15 S 2.569406 2.569406 3.899748 4.873091 4.873091 16 O 3.723135 3.723135 5.057371 6.104555 6.104555 17 O 3.239600 3.239600 4.353831 5.224427 5.224428 18 H 3.322182 2.169497 2.792473 4.135229 4.827845 19 H 2.166816 3.091176 4.356928 4.854309 4.335650 6 7 8 9 10 6 C 0.000000 7 C 2.559636 0.000000 8 C 3.750501 2.662361 0.000000 9 H 3.910765 4.610201 2.818648 0.000000 10 H 3.416385 5.366027 4.709682 2.486786 0.000000 11 H 2.158879 4.709682 5.366027 4.312929 2.483940 12 H 1.088279 2.818648 4.610201 4.999014 4.312929 13 H 2.792473 1.107396 3.615864 5.430426 5.896271 14 H 4.356927 3.213200 1.108019 3.149509 5.166413 15 S 3.899748 1.783504 1.783504 4.416959 5.887796 16 O 5.057370 2.656791 2.656792 5.467972 7.117021 17 O 4.353832 2.639501 2.639500 4.821891 6.167558 18 H 4.512064 3.615864 1.107396 2.691230 4.869485 19 H 3.055925 1.108019 3.213200 5.196192 5.931200 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 4.869484 2.691230 0.000000 14 H 5.931199 5.196191 4.273316 0.000000 15 S 5.887797 4.416959 2.438841 2.436865 0.000000 16 O 7.117021 5.467972 3.263290 2.763680 1.445380 17 O 6.167559 4.821893 2.801355 3.549366 1.445203 18 H 5.896271 5.430427 4.450241 1.747947 2.438841 19 H 5.166413 3.149508 1.747947 3.416873 2.436865 16 17 18 19 16 O 0.000000 17 O 2.489692 0.000000 18 H 3.263290 2.801355 0.000000 19 H 2.763680 3.549367 4.273316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021590 0.6966656 0.6201991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1480851494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978208461490E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 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 -0.000131359 0.000002648 0.000623076 2 6 -0.000131360 -0.000002620 0.000623074 3 6 -0.000225721 0.000031122 -0.000125595 4 6 -0.000327228 -0.000011267 -0.000959229 5 6 -0.000327226 0.000011217 -0.000959219 6 6 -0.000225718 -0.000031131 -0.000125577 7 6 -0.000136184 0.000093457 0.001070576 8 6 -0.000136184 -0.000093408 0.001070588 9 1 -0.000018414 0.000002674 -0.000011555 10 1 -0.000023791 0.000003809 -0.000138893 11 1 -0.000023791 -0.000003816 -0.000138891 12 1 -0.000018414 -0.000002674 -0.000011552 13 1 -0.000020474 -0.000044903 0.000134835 14 1 -0.000022115 -0.000066369 0.000128390 15 16 0.000526836 0.000000007 0.000162706 16 8 -0.000836784 -0.000000044 -0.001468124 17 8 0.002120518 0.000000014 -0.000137830 18 1 -0.000020475 0.000044910 0.000134834 19 1 -0.000022116 0.000066374 0.000128385 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120518 RMS 0.000480273 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 = 0.007758740 at pt 48 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 13.91996 # 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 -0.716708 0.711126 -0.273794 2 6 0 -0.716704 -0.711143 -0.273759 3 6 0 -1.910743 -1.411139 -0.133494 4 6 0 -3.108877 -0.697512 0.025239 5 6 0 -3.108881 0.697495 0.025204 6 6 0 -1.910751 1.411121 -0.133564 7 6 0 0.638750 1.332094 -0.342880 8 6 0 0.638758 -1.332106 -0.342816 9 1 0 -1.917204 -2.499402 -0.130731 10 1 0 -4.043513 -1.242009 0.155362 11 1 0 -4.043520 1.241993 0.155300 12 1 0 -1.917219 2.499385 -0.130855 13 1 0 0.726175 2.221249 0.311607 14 1 0 0.867105 -1.717679 -1.356299 15 16 0 1.718175 0.000009 0.147481 16 8 0 2.913650 -0.000007 -0.665078 17 8 0 1.851083 0.000044 1.586580 18 1 0 0.726188 -2.221230 0.311714 19 1 0 0.867095 1.717619 -1.356381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422269 0.000000 3 C 2.439141 1.391186 0.000000 4 C 2.792160 2.410826 1.403562 0.000000 5 C 2.410826 2.792160 2.430444 1.395007 0.000000 6 C 1.391186 2.439141 2.822259 2.430444 1.403562 7 C 1.492528 2.452927 3.750877 4.277794 3.818762 8 C 2.452927 1.492528 2.559300 3.818762 4.277794 9 H 3.430619 2.158594 1.088287 2.165922 3.415342 10 H 3.881564 3.396119 2.158877 1.089474 2.156885 11 H 3.396119 3.881564 3.416321 2.156885 1.089474 12 H 2.158594 3.430619 3.910530 3.415342 2.165922 13 H 2.169119 3.320162 4.510619 4.827918 4.136606 14 H 3.095056 2.166439 3.050518 4.331030 4.852843 15 S 2.571345 2.571344 3.903758 4.878720 4.878720 16 O 3.719988 3.719988 5.054566 6.101957 6.101957 17 O 3.249643 3.249643 4.370517 5.246482 5.246483 18 H 3.320162 2.169119 2.794255 4.136606 4.827919 19 H 2.166439 3.095056 4.359009 4.852843 4.331030 6 7 8 9 10 6 C 0.000000 7 C 2.559300 0.000000 8 C 3.750877 2.664200 0.000000 9 H 3.910530 4.610669 2.817890 0.000000 10 H 3.416321 5.366361 4.709560 2.486780 0.000000 11 H 2.158877 4.709560 5.366361 4.312896 2.484002 12 H 1.088287 2.817890 4.610669 4.998787 4.312896 13 H 2.794255 1.107517 3.614173 5.428413 5.896481 14 H 4.359008 3.221844 1.108132 3.140937 5.159995 15 S 3.903758 1.783273 1.783273 4.420457 5.894040 16 O 5.054566 2.655837 2.655838 5.465314 7.114619 17 O 4.370518 2.639493 2.639493 4.836980 6.191715 18 H 4.510620 3.614173 1.107517 2.694561 4.871690 19 H 3.050517 1.108132 3.221844 5.199790 5.929489 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.871690 2.694562 0.000000 14 H 5.929488 5.199789 4.279828 0.000000 15 S 5.894041 4.420457 2.438219 2.436416 0.000000 16 O 7.114619 5.465313 3.266947 2.759805 1.445480 17 O 6.191716 4.836982 2.797272 3.546733 1.445223 18 H 5.896482 5.428414 4.442479 1.748053 2.438219 19 H 5.159995 3.140936 1.748053 3.435298 2.436416 16 17 18 19 16 O 0.000000 17 O 2.489781 0.000000 18 H 3.266947 2.797272 0.000000 19 H 2.759805 3.546733 4.279828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038418 0.6954326 0.6190033 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0779895665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980647918050E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.76D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-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 -0.000125740 0.000003120 0.000595878 2 6 -0.000125741 -0.000003094 0.000595876 3 6 -0.000211022 0.000030404 -0.000122617 4 6 -0.000301424 -0.000011157 -0.000920638 5 6 -0.000301422 0.000011110 -0.000920629 6 6 -0.000211021 -0.000030412 -0.000122602 7 6 -0.000129991 0.000089151 0.001034874 8 6 -0.000129990 -0.000089104 0.001034885 9 1 -0.000017187 0.000002617 -0.000011255 10 1 -0.000020954 0.000003778 -0.000133097 11 1 -0.000020954 -0.000003784 -0.000133095 12 1 -0.000017186 -0.000002617 -0.000011253 13 1 -0.000019833 -0.000045015 0.000129695 14 1 -0.000021090 -0.000063619 0.000125743 15 16 0.000493775 0.000000007 0.000157193 16 8 -0.000831277 -0.000000042 -0.001400299 17 8 0.002031982 0.000000012 -0.000154090 18 1 -0.000019834 0.000045021 0.000129693 19 1 -0.000021091 0.000063624 0.000125739 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031982 RMS 0.000461136 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 = 0.008160851 at pt 48 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.16426 # 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 -0.717902 0.711045 -0.267259 2 6 0 -0.717898 -0.711062 -0.267224 3 6 0 -1.912979 -1.411019 -0.134866 4 6 0 -3.112257 -0.697529 0.015124 5 6 0 -3.112261 0.697512 0.015090 6 6 0 -1.912987 1.411001 -0.134936 7 6 0 0.637224 1.333002 -0.331444 8 6 0 0.637232 -1.333014 -0.331380 9 1 0 -1.919402 -2.499291 -0.132225 10 1 0 -4.047840 -1.242040 0.138173 11 1 0 -4.047848 1.242022 0.138111 12 1 0 -1.919417 2.499274 -0.132349 13 1 0 0.723663 2.217240 0.330002 14 1 0 0.864765 -1.726942 -1.341950 15 16 0 1.720025 0.000009 0.148067 16 8 0 2.907090 -0.000008 -0.676900 17 8 0 1.867886 0.000044 1.585729 18 1 0 0.723677 -2.217220 0.330109 19 1 0 0.864755 1.726883 -1.342033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422106 0.000000 3 C 2.439035 1.391286 0.000000 4 C 2.792267 2.410987 1.403508 0.000000 5 C 2.410987 2.792267 2.430364 1.395041 0.000000 6 C 1.391286 2.439035 2.822021 2.430364 1.403508 7 C 1.492421 2.453299 3.751244 4.278058 3.818714 8 C 2.453299 1.492421 2.558960 3.818714 4.278058 9 H 3.430465 2.158611 1.088294 2.165863 3.415284 10 H 3.881675 3.396292 2.158874 1.089471 2.156923 11 H 3.396292 3.881675 3.416257 2.156923 1.089471 12 H 2.158611 3.430465 3.910299 3.415284 2.165863 13 H 2.168745 3.318091 4.509129 4.827972 4.138002 14 H 3.098964 2.166073 3.045114 4.326436 4.851420 15 S 2.573239 2.573239 3.907655 4.884177 4.884177 16 O 3.716714 3.716715 5.051516 6.099014 6.099014 17 O 3.259661 3.259660 4.387081 5.268323 5.268323 18 H 3.318092 2.168746 2.796089 4.138002 4.827972 19 H 2.166073 3.098964 4.361134 4.851420 4.326436 6 7 8 9 10 6 C 0.000000 7 C 2.558960 0.000000 8 C 3.751244 2.666016 0.000000 9 H 3.910299 4.611127 2.817134 0.000000 10 H 3.416257 5.366676 4.709422 2.486775 0.000000 11 H 2.158874 4.709422 5.366676 4.312864 2.484062 12 H 1.088294 2.817134 4.611128 4.998565 4.312864 13 H 2.796089 1.107637 3.612368 5.426335 5.896665 14 H 4.361133 3.230504 1.108243 3.132338 5.153599 15 S 3.907655 1.783048 1.783048 4.423855 5.900089 16 O 5.051516 2.654909 2.654909 5.462427 7.111824 17 O 4.387082 2.639481 2.639481 4.851967 6.215626 18 H 4.509130 3.612368 1.107637 2.697995 4.873929 19 H 3.045114 1.108243 3.230504 5.203433 5.927824 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 4.873929 2.697996 0.000000 14 H 5.927824 5.203432 4.286246 0.000000 15 S 5.900090 4.423855 2.437612 2.435976 0.000000 16 O 7.111823 5.462427 3.270686 2.756027 1.445577 17 O 6.215626 4.851969 2.793216 3.544014 1.445246 18 H 5.896666 5.426336 4.434460 1.748158 2.437612 19 H 5.153599 3.132338 1.748158 3.453825 2.435976 16 17 18 19 16 O 0.000000 17 O 2.489866 0.000000 18 H 3.270686 2.793216 0.000000 19 H 2.756026 3.544014 4.286246 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054515 0.6942383 0.6178452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0100038872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982990891019E-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 -0.000120206 0.000003587 0.000569410 2 6 -0.000120206 -0.000003562 0.000569408 3 6 -0.000196901 0.000029702 -0.000119522 4 6 -0.000276895 -0.000011048 -0.000882815 5 6 -0.000276893 0.000011002 -0.000882808 6 6 -0.000196899 -0.000029710 -0.000119509 7 6 -0.000123914 0.000084888 0.000999359 8 6 -0.000123914 -0.000084842 0.000999369 9 1 -0.000016009 0.000002561 -0.000010946 10 1 -0.000018271 0.000003747 -0.000127432 11 1 -0.000018271 -0.000003753 -0.000127431 12 1 -0.000016009 -0.000002561 -0.000010944 13 1 -0.000019189 -0.000045079 0.000124549 14 1 -0.000020112 -0.000060853 0.000123064 15 16 0.000462205 0.000000006 0.000151657 16 8 -0.000824255 -0.000000039 -0.001333966 17 8 0.001945036 0.000000010 -0.000169051 18 1 -0.000019189 0.000045085 0.000124547 19 1 -0.000020112 0.000060858 0.000123060 ------------------------------------------------------------------- Cartesian Forces: Max 0.001945036 RMS 0.000442394 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 = 0.008588543 at pt 48 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.40856 # 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 -0.719086 0.710965 -0.260754 2 6 0 -0.719081 -0.710982 -0.260719 3 6 0 -1.915148 -1.410902 -0.136258 4 6 0 -3.115500 -0.697547 0.005022 5 6 0 -3.115504 0.697529 0.004987 6 6 0 -1.915156 1.410884 -0.136328 7 6 0 0.635704 1.333897 -0.319942 8 6 0 0.635712 -1.333909 -0.319878 9 1 0 -1.921531 -2.499183 -0.133738 10 1 0 -4.051973 -1.242069 0.121026 11 1 0 -4.051981 1.242051 0.120964 12 1 0 -1.921546 2.499165 -0.133862 13 1 0 0.721138 2.213101 0.348507 14 1 0 0.862470 -1.736253 -1.327421 15 16 0 1.721817 0.000009 0.148654 16 8 0 2.900324 -0.000008 -0.688651 17 8 0 1.884645 0.000044 1.584723 18 1 0 0.721152 -2.213080 0.348614 19 1 0 0.862460 1.736194 -1.327505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421946 0.000000 3 C 2.438931 1.391386 0.000000 4 C 2.792372 2.411145 1.403453 0.000000 5 C 2.411145 2.792372 2.430285 1.395075 0.000000 6 C 1.391386 2.438931 2.821787 2.430285 1.403453 7 C 1.492315 2.453667 3.751601 4.278306 3.818653 8 C 2.453667 1.492315 2.558619 3.818653 4.278306 9 H 3.430314 2.158627 1.088302 2.165804 3.415228 10 H 3.881783 3.396462 2.158871 1.089469 2.156960 11 H 3.396462 3.881783 3.416194 2.156960 1.089469 12 H 2.158627 3.430314 3.910073 3.415228 2.165804 13 H 2.168376 3.315968 4.507593 4.828006 4.139419 14 H 3.102897 2.165719 3.039717 4.321870 4.850039 15 S 2.575088 2.575088 3.911440 4.889463 4.889463 16 O 3.713314 3.713314 5.048220 6.095726 6.095726 17 O 3.269649 3.269649 4.403518 5.289947 5.289947 18 H 3.315968 2.168376 2.797975 4.139419 4.828006 19 H 2.165719 3.102897 4.363300 4.850039 4.321870 6 7 8 9 10 6 C 0.000000 7 C 2.558619 0.000000 8 C 3.751601 2.667807 0.000000 9 H 3.910073 4.611575 2.816381 0.000000 10 H 3.416194 5.366971 4.709270 2.486770 0.000000 11 H 2.158871 4.709270 5.366971 4.312832 2.484120 12 H 1.088302 2.816381 4.611575 4.998347 4.312832 13 H 2.797975 1.107755 3.610445 5.424193 5.896824 14 H 4.363299 3.239175 1.108351 3.123716 5.147229 15 S 3.911440 1.782830 1.782830 4.427153 5.905944 16 O 5.048220 2.654007 2.654007 5.459312 7.108637 17 O 4.403519 2.639464 2.639464 4.866849 6.239286 18 H 4.507594 3.610445 1.107755 2.701535 4.876205 19 H 3.039717 1.108351 3.239176 5.207120 5.926208 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.876205 2.701535 0.000000 14 H 5.926208 5.207119 4.292563 0.000000 15 S 5.905944 4.427154 2.437022 2.435545 0.000000 16 O 7.108637 5.459312 3.274507 2.752348 1.445669 17 O 6.239286 4.866850 2.789193 3.541208 1.445271 18 H 5.896825 5.424194 4.426180 1.748264 2.437022 19 H 5.147229 3.123715 1.748264 3.472446 2.435545 16 17 18 19 16 O 0.000000 17 O 2.489947 0.000000 18 H 3.274507 2.789193 0.000000 19 H 2.752348 3.541208 4.292564 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069898 0.6930827 0.6167247 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9441322546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000240 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985239253851E-01 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=1.41D-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 -0.000114762 0.000004041 0.000543666 2 6 -0.000114763 -0.000004016 0.000543665 3 6 -0.000183343 0.000029016 -0.000116324 4 6 -0.000253606 -0.000010928 -0.000845761 5 6 -0.000253605 0.000010885 -0.000845755 6 6 -0.000183341 -0.000029023 -0.000116313 7 6 -0.000117978 0.000080719 0.000964048 8 6 -0.000117978 -0.000080674 0.000964057 9 1 -0.000014883 0.000002503 -0.000010626 10 1 -0.000015737 0.000003716 -0.000121895 11 1 -0.000015737 -0.000003722 -0.000121894 12 1 -0.000014883 -0.000002504 -0.000010625 13 1 -0.000018541 -0.000045092 0.000119415 14 1 -0.000019177 -0.000058063 0.000120326 15 16 0.000432094 0.000000006 0.000146096 16 8 -0.000815756 -0.000000037 -0.001269151 17 8 0.001859716 0.000000008 -0.000182666 18 1 -0.000018541 0.000045099 0.000119414 19 1 -0.000019178 0.000058068 0.000120323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859716 RMS 0.000424045 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 = 0.009041123 at pt 48 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.65286 # 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 -0.720257 0.710886 -0.254277 2 6 0 -0.720253 -0.710903 -0.254242 3 6 0 -1.917250 -1.410788 -0.137670 4 6 0 -3.118606 -0.697564 -0.005069 5 6 0 -3.118611 0.697546 -0.005103 6 6 0 -1.917258 1.410770 -0.137739 7 6 0 0.634190 1.334779 -0.308376 8 6 0 0.634198 -1.334790 -0.308311 9 1 0 -1.923592 -2.499076 -0.135270 10 1 0 -4.055913 -1.242098 0.103921 11 1 0 -4.055921 1.242079 0.103859 12 1 0 -1.923607 2.499058 -0.135393 13 1 0 0.718601 2.208829 0.367118 14 1 0 0.860218 -1.745605 -1.312713 15 16 0 1.723550 0.000009 0.149243 16 8 0 2.893353 -0.000008 -0.700331 17 8 0 1.901357 0.000044 1.583562 18 1 0 0.718614 -2.208807 0.367225 19 1 0 0.860208 1.745547 -1.312798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421789 0.000000 3 C 2.438830 1.391485 0.000000 4 C 2.792475 2.411299 1.403399 0.000000 5 C 2.411299 2.792475 2.430208 1.395110 0.000000 6 C 1.391485 2.438830 2.821558 2.430208 1.403399 7 C 1.492212 2.454029 3.751950 4.278539 3.818580 8 C 2.454029 1.492212 2.558277 3.818580 4.278539 9 H 3.430165 2.158644 1.088309 2.165746 3.415173 10 H 3.881888 3.396628 2.158866 1.089467 2.156998 11 H 3.396628 3.881888 3.416131 2.156998 1.089467 12 H 2.158644 3.430165 3.909852 3.415173 2.165746 13 H 2.168012 3.313793 4.506012 4.828023 4.140860 14 H 3.106853 2.165377 3.034330 4.317333 4.848701 15 S 2.576891 2.576891 3.915110 4.894578 4.894578 16 O 3.709786 3.709786 5.044679 6.092095 6.092095 17 O 3.279605 3.279605 4.419824 5.311350 5.311350 18 H 3.313793 2.168012 2.799917 4.140860 4.828023 19 H 2.165377 3.106853 4.365506 4.848702 4.317333 6 7 8 9 10 6 C 0.000000 7 C 2.558277 0.000000 8 C 3.751950 2.669570 0.000000 9 H 3.909852 4.612013 2.815634 0.000000 10 H 3.416131 5.367248 4.709105 2.486766 0.000000 11 H 2.158866 4.709105 5.367248 4.312801 2.484176 12 H 1.088309 2.815634 4.612013 4.998135 4.312801 13 H 2.799917 1.107872 3.608402 5.421987 5.896961 14 H 4.365506 3.247853 1.108457 3.115074 5.140887 15 S 3.915110 1.782619 1.782619 4.430351 5.911605 16 O 5.044679 2.653131 2.653131 5.455968 7.105062 17 O 4.419825 2.639443 2.639443 4.881620 6.262693 18 H 4.506013 3.608402 1.107872 2.705182 4.878521 19 H 3.034329 1.108457 3.247853 5.210848 5.924640 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 4.878521 2.705182 0.000000 14 H 5.924639 5.210847 4.298771 0.000000 15 S 5.911605 4.430352 2.436448 2.435123 0.000000 16 O 7.105062 5.455968 3.278407 2.748774 1.445757 17 O 6.262693 4.881621 2.785207 3.538315 1.445298 18 H 5.896962 5.421988 4.417636 1.748371 2.436448 19 H 5.140887 3.115073 1.748371 3.491152 2.435123 16 17 18 19 16 O 0.000000 17 O 2.490024 0.000000 18 H 3.278407 2.785207 0.000000 19 H 2.748774 3.538315 4.298772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084583 0.6919655 0.6156415 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8803710388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987394857536E-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 -0.000109426 0.000004512 0.000518621 2 6 -0.000109427 -0.000004488 0.000518620 3 6 -0.000170347 0.000028347 -0.000113024 4 6 -0.000231528 -0.000010806 -0.000809461 5 6 -0.000231527 0.000010765 -0.000809456 6 6 -0.000170346 -0.000028354 -0.000113015 7 6 -0.000112130 0.000076558 0.000928959 8 6 -0.000112130 -0.000076515 0.000928967 9 1 -0.000013805 0.000002451 -0.000010301 10 1 -0.000013346 0.000003686 -0.000116488 11 1 -0.000013346 -0.000003692 -0.000116487 12 1 -0.000013804 -0.000002451 -0.000010300 13 1 -0.000017894 -0.000045055 0.000114274 14 1 -0.000018287 -0.000055276 0.000117583 15 16 0.000403394 0.000000005 0.000140560 16 8 -0.000805877 -0.000000035 -0.001205823 17 8 0.001776008 0.000000006 -0.000195079 18 1 -0.000017895 0.000045061 0.000114272 19 1 -0.000018287 0.000055282 0.000117579 ------------------------------------------------------------------- Cartesian Forces: Max 0.001776008 RMS 0.000406080 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 = 0.009534727 at pt 48 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 14.89716 # 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 -0.721416 0.710809 -0.247829 2 6 0 -0.721412 -0.710825 -0.247794 3 6 0 -1.919284 -1.410676 -0.139100 4 6 0 -3.121576 -0.697582 -0.015147 5 6 0 -3.121581 0.697563 -0.015181 6 6 0 -1.919293 1.410658 -0.139170 7 6 0 0.632682 1.335646 -0.296746 8 6 0 0.632690 -1.335657 -0.296682 9 1 0 -1.925583 -2.498972 -0.136819 10 1 0 -4.059661 -1.242125 0.086858 11 1 0 -4.059669 1.242105 0.086797 12 1 0 -1.925598 2.498954 -0.136942 13 1 0 0.716053 2.204423 0.385830 14 1 0 0.858008 -1.754995 -1.297827 15 16 0 1.725223 0.000009 0.149832 16 8 0 2.886178 -0.000009 -0.711935 17 8 0 1.918019 0.000044 1.582243 18 1 0 0.716066 -2.204400 0.385936 19 1 0 0.857998 1.754937 -1.297912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421634 0.000000 3 C 2.438731 1.391583 0.000000 4 C 2.792575 2.411450 1.403344 0.000000 5 C 2.411450 2.792575 2.430133 1.395145 0.000000 6 C 1.391583 2.438731 2.821335 2.430133 1.403344 7 C 1.492111 2.454386 3.752289 4.278758 3.818497 8 C 2.454386 1.492111 2.557935 3.818497 4.278758 9 H 3.430020 2.158661 1.088317 2.165689 3.415120 10 H 3.881990 3.396790 2.158861 1.089466 2.157034 11 H 3.396790 3.881990 3.416069 2.157034 1.089466 12 H 2.158661 3.430020 3.909636 3.415120 2.165689 13 H 2.167654 3.311564 4.504386 4.828024 4.142326 14 H 3.110830 2.165047 3.028953 4.312828 4.847406 15 S 2.578645 2.578645 3.918666 4.899522 4.899522 16 O 3.706128 3.706129 5.040892 6.088122 6.088122 17 O 3.289524 3.289524 4.435995 5.332529 5.332529 18 H 3.311564 2.167654 2.801916 4.142326 4.828024 19 H 2.165047 3.110831 4.367751 4.847407 4.312828 6 7 8 9 10 6 C 0.000000 7 C 2.557935 0.000000 8 C 3.752289 2.671302 0.000000 9 H 3.909636 4.612439 2.814893 0.000000 10 H 3.416069 5.367508 4.708929 2.486762 0.000000 11 H 2.158861 4.708929 5.367508 4.312770 2.484230 12 H 1.088317 2.814893 4.612439 4.997927 4.312770 13 H 2.801916 1.107987 3.606236 5.419717 5.897077 14 H 4.367751 3.256531 1.108560 3.106417 5.134575 15 S 3.918667 1.782415 1.782415 4.433448 5.917073 16 O 5.040891 2.652282 2.652282 5.452396 7.101099 17 O 4.435996 2.639418 2.639418 4.896278 6.285843 18 H 4.504387 3.606236 1.107987 2.708940 4.880880 19 H 3.028953 1.108560 3.256531 5.214615 5.923120 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 4.880880 2.708940 0.000000 14 H 5.923119 5.214615 4.304863 0.000000 15 S 5.917073 4.433448 2.435891 2.434711 0.000000 16 O 7.101099 5.452396 3.282385 2.745308 1.445842 17 O 6.285844 4.896279 2.781262 3.535335 1.445328 18 H 5.897078 5.419717 4.408824 1.748477 2.435891 19 H 5.134575 3.106416 1.748477 3.509932 2.434711 16 17 18 19 16 O 0.000000 17 O 2.490098 0.000000 18 H 3.282385 2.781262 0.000000 19 H 2.745308 3.535335 4.304863 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098588 0.6908867 0.6145956 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8187238580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989459521055E-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 -0.000104194 0.000004969 0.000494263 2 6 -0.000104194 -0.000004946 0.000494262 3 6 -0.000157905 0.000027696 -0.000109634 4 6 -0.000210619 -0.000010681 -0.000773916 5 6 -0.000210618 0.000010642 -0.000773911 6 6 -0.000157904 -0.000027702 -0.000109626 7 6 -0.000106413 0.000072469 0.000894104 8 6 -0.000106413 -0.000072427 0.000894111 9 1 -0.000012774 0.000002399 -0.000009969 10 1 -0.000011095 0.000003657 -0.000111206 11 1 -0.000011095 -0.000003662 -0.000111205 12 1 -0.000012774 -0.000002399 -0.000009968 13 1 -0.000017246 -0.000044968 0.000109141 14 1 -0.000017439 -0.000052483 0.000114810 15 16 0.000376069 0.000000005 0.000135042 16 8 -0.000794643 -0.000000033 -0.001144001 17 8 0.001693942 0.000000005 -0.000206244 18 1 -0.000017246 0.000044974 0.000109140 19 1 -0.000017439 0.000052488 0.000114807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693942 RMS 0.000388496 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 = 0.010065264 at pt 48 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.14146 # 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 -0.722561 0.710733 -0.241408 2 6 0 -0.722557 -0.710749 -0.241374 3 6 0 -1.921249 -1.410568 -0.140549 4 6 0 -3.124410 -0.697600 -0.025212 5 6 0 -3.124414 0.697580 -0.025247 6 6 0 -1.921258 1.410549 -0.140618 7 6 0 0.631181 1.336496 -0.285055 8 6 0 0.631189 -1.336506 -0.284990 9 1 0 -1.927505 -2.498871 -0.138385 10 1 0 -4.063218 -1.242152 0.069837 11 1 0 -4.063226 1.242131 0.069776 12 1 0 -1.927520 2.498853 -0.138508 13 1 0 0.713494 2.199882 0.404636 14 1 0 0.855841 -1.764418 -1.282764 15 16 0 1.726837 0.000009 0.150421 16 8 0 2.878800 -0.000009 -0.723463 17 8 0 1.934629 0.000044 1.580767 18 1 0 0.713507 -2.199859 0.404742 19 1 0 0.855831 1.764361 -1.282849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421482 0.000000 3 C 2.438636 1.391681 0.000000 4 C 2.792673 2.411597 1.403290 0.000000 5 C 2.411597 2.792673 2.430059 1.395180 0.000000 6 C 1.391681 2.438636 2.821117 2.430059 1.403290 7 C 1.492013 2.454736 3.752618 4.278964 3.818404 8 C 2.454736 1.492013 2.557594 3.818404 4.278964 9 H 3.429878 2.158677 1.088324 2.165634 3.415069 10 H 3.882090 3.396948 2.158855 1.089464 2.157070 11 H 3.396948 3.882090 3.416008 2.157070 1.089464 12 H 2.158677 3.429878 3.909426 3.415069 2.165634 13 H 2.167301 3.309282 4.502716 4.828010 4.143821 14 H 3.114827 2.164729 3.023590 4.308357 4.846155 15 S 2.580351 2.580351 3.922107 4.904295 4.904295 16 O 3.702341 3.702341 5.036858 6.083808 6.083808 17 O 3.299403 3.299402 4.452027 5.353480 5.353480 18 H 3.309282 2.167301 2.803973 4.143821 4.828010 19 H 2.164729 3.114828 4.370034 4.846156 4.308357 6 7 8 9 10 6 C 0.000000 7 C 2.557594 0.000000 8 C 3.752618 2.673003 0.000000 9 H 3.909426 4.612855 2.814160 0.000000 10 H 3.416008 5.367752 4.708743 2.486759 0.000000 11 H 2.158855 4.708743 5.367752 4.312741 2.484283 12 H 1.088324 2.814160 4.612855 4.997724 4.312741 13 H 2.803973 1.108100 3.603943 5.417382 5.897174 14 H 4.370034 3.265205 1.108661 3.097748 5.128298 15 S 3.922107 1.782218 1.782218 4.436443 5.922347 16 O 5.036858 2.651460 2.651460 5.448596 7.096750 17 O 4.452028 2.639389 2.639389 4.910818 6.308734 18 H 4.502716 3.603943 1.108100 2.712810 4.883285 19 H 3.023590 1.108661 3.265205 5.218420 5.921649 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.883285 2.712811 0.000000 14 H 5.921648 5.218419 4.310830 0.000000 15 S 5.922347 4.436443 2.435351 2.434308 0.000000 16 O 7.096750 5.448595 3.286439 2.741955 1.445922 17 O 6.308734 4.910819 2.777363 3.532268 1.445360 18 H 5.897175 5.417383 4.399741 1.748584 2.435351 19 H 5.128298 3.097747 1.748584 3.528779 2.434308 16 17 18 19 16 O 0.000000 17 O 2.490168 0.000000 18 H 3.286439 2.777362 0.000000 19 H 2.741955 3.532268 4.310831 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111929 0.6898462 0.6135868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7591913471 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991435052653E-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=4.08D-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 -0.000099076 0.000005422 0.000470580 2 6 -0.000099077 -0.000005400 0.000470579 3 6 -0.000146007 0.000027062 -0.000106164 4 6 -0.000190851 -0.000010551 -0.000739115 5 6 -0.000190851 0.000010513 -0.000739112 6 6 -0.000146007 -0.000027068 -0.000106157 7 6 -0.000100819 0.000068454 0.000859497 8 6 -0.000100819 -0.000068414 0.000859503 9 1 -0.000011790 0.000002348 -0.000009631 10 1 -0.000008977 0.000003629 -0.000106048 11 1 -0.000008977 -0.000003634 -0.000106047 12 1 -0.000011790 -0.000002349 -0.000009630 13 1 -0.000016598 -0.000044829 0.000104022 14 1 -0.000016632 -0.000049688 0.000112009 15 16 0.000350097 0.000000005 0.000129559 16 8 -0.000782115 -0.000000031 -0.001083679 17 8 0.001613520 0.000000003 -0.000216191 18 1 -0.000016599 0.000044834 0.000104020 19 1 -0.000016633 0.000049693 0.000112006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613520 RMS 0.000371285 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 = 0.010636413 at pt 48 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.38575 # 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 -0.723692 0.710659 -0.235015 2 6 0 -0.723688 -0.710675 -0.234980 3 6 0 -1.923145 -1.410462 -0.142015 4 6 0 -3.127108 -0.697618 -0.035264 5 6 0 -3.127113 0.697597 -0.035299 6 6 0 -1.923154 1.410443 -0.142084 7 6 0 0.629687 1.337329 -0.273304 8 6 0 0.629695 -1.337339 -0.273239 9 1 0 -1.929356 -2.498773 -0.139966 10 1 0 -4.066585 -1.242177 0.052859 11 1 0 -4.066592 1.242156 0.052797 12 1 0 -1.929371 2.498754 -0.140089 13 1 0 0.710926 2.195205 0.423531 14 1 0 0.853716 -1.773869 -1.267524 15 16 0 1.728393 0.000009 0.151010 16 8 0 2.871220 -0.000009 -0.734911 17 8 0 1.951182 0.000044 1.579132 18 1 0 0.710939 -2.195180 0.423638 19 1 0 0.853705 1.773813 -1.267610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421334 0.000000 3 C 2.438543 1.391777 0.000000 4 C 2.792768 2.411739 1.403235 0.000000 5 C 2.411739 2.792768 2.429987 1.395215 0.000000 6 C 1.391777 2.438543 2.820905 2.429987 1.403235 7 C 1.491917 2.455079 3.752938 4.279157 3.818304 8 C 2.455079 1.491917 2.557256 3.818304 4.279157 9 H 3.429739 2.158693 1.088331 2.165579 3.415019 10 H 3.882187 3.397103 2.158849 1.089462 2.157106 11 H 3.397103 3.882187 3.415947 2.157106 1.089462 12 H 2.158693 3.429739 3.909221 3.415019 2.165579 13 H 2.166954 3.306946 4.501001 4.827984 4.145346 14 H 3.118841 2.164424 3.018243 4.303922 4.844948 15 S 2.582007 2.582007 3.925432 4.908897 4.908897 16 O 3.698423 3.698424 5.032578 6.079153 6.079153 17 O 3.309237 3.309237 4.467917 5.374201 5.374201 18 H 3.306946 2.166954 2.806091 4.145346 4.827984 19 H 2.164424 3.118842 4.372353 4.844948 4.303922 6 7 8 9 10 6 C 0.000000 7 C 2.557256 0.000000 8 C 3.752938 2.674668 0.000000 9 H 3.909221 4.613259 2.813438 0.000000 10 H 3.415947 5.367980 4.708549 2.486757 0.000000 11 H 2.158849 4.708549 5.367980 4.312712 2.484333 12 H 1.088331 2.813438 4.613259 4.997527 4.312712 13 H 2.806091 1.108210 3.601521 5.414983 5.897254 14 H 4.372352 3.273869 1.108759 3.089071 5.122057 15 S 3.925432 1.782028 1.782028 4.439336 5.927430 16 O 5.032577 2.650665 2.650665 5.444567 7.092016 17 O 4.467917 2.639356 2.639356 4.925237 6.331362 18 H 4.501001 3.601521 1.108210 2.716796 4.885738 19 H 3.018243 1.108759 3.273869 5.222260 5.920227 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.885738 2.716796 0.000000 14 H 5.920227 5.222259 4.316666 0.000000 15 S 5.927430 4.439336 2.434829 2.433915 0.000000 16 O 7.092016 5.444567 3.290566 2.738718 1.445998 17 O 6.331362 4.925238 2.773513 3.529114 1.445395 18 H 5.897255 5.414984 4.390385 1.748690 2.434829 19 H 5.122057 3.089071 1.748690 3.547682 2.433915 16 17 18 19 16 O 0.000000 17 O 2.490234 0.000000 18 H 3.290566 2.773513 0.000000 19 H 2.738718 3.529114 4.316666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124623 0.6888437 0.6126150 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7017736730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993323221141E-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=3.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 36 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094088 0.000005890 0.000447555 2 6 -0.000094089 -0.000005869 0.000447554 3 6 -0.000134629 0.000026447 -0.000102623 4 6 -0.000172199 -0.000010398 -0.000705044 5 6 -0.000172198 0.000010362 -0.000705045 6 6 -0.000134629 -0.000026453 -0.000102620 7 6 -0.000095342 0.000064510 0.000825151 8 6 -0.000095342 -0.000064471 0.000825157 9 1 -0.000010853 0.000002300 -0.000009287 10 1 -0.000006988 0.000003601 -0.000101012 11 1 -0.000006988 -0.000003606 -0.000101013 12 1 -0.000010853 -0.000002300 -0.000009287 13 1 -0.000015951 -0.000044636 0.000098919 14 1 -0.000015866 -0.000046896 0.000109178 15 16 0.000325444 0.000000004 0.000124116 16 8 -0.000768360 -0.000000027 -0.001024836 17 8 0.001534747 0.000000001 -0.000224956 18 1 -0.000015951 0.000044641 0.000098917 19 1 -0.000015866 0.000046901 0.000109176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534747 RMS 0.000354442 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 = 0.011253757 at pt 48 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.63005 # 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 -0.724808 0.710587 -0.228648 2 6 0 -0.724804 -0.710602 -0.228613 3 6 0 -1.924971 -1.410359 -0.143497 4 6 0 -3.129671 -0.697635 -0.045303 5 6 0 -3.129675 0.697614 -0.045337 6 6 0 -1.924980 1.410340 -0.143567 7 6 0 0.628200 1.338144 -0.261495 8 6 0 0.628208 -1.338153 -0.261430 9 1 0 -1.931137 -2.498677 -0.141563 10 1 0 -4.069763 -1.242202 0.035921 11 1 0 -4.069771 1.242180 0.035860 12 1 0 -1.931152 2.498658 -0.141686 13 1 0 0.708351 2.190389 0.442510 14 1 0 0.851630 -1.783344 -1.252108 15 16 0 1.729889 0.000009 0.151600 16 8 0 2.863438 -0.000010 -0.746278 17 8 0 1.967676 0.000044 1.577337 18 1 0 0.708364 -2.190364 0.442616 19 1 0 0.851620 1.783288 -1.252195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421189 0.000000 3 C 2.438453 1.391871 0.000000 4 C 2.792860 2.411878 1.403181 0.000000 5 C 2.411878 2.792860 2.429917 1.395250 0.000000 6 C 1.391871 2.438453 2.820699 2.429917 1.403181 7 C 1.491823 2.455415 3.753248 4.279337 3.818197 8 C 2.455415 1.491823 2.556921 3.818197 4.279337 9 H 3.429604 2.158710 1.088337 2.165525 3.414972 10 H 3.882281 3.397253 2.158842 1.089460 2.157141 11 H 3.397253 3.882281 3.415888 2.157141 1.089460 12 H 2.158710 3.429604 3.909022 3.414972 2.165525 13 H 2.166613 3.304556 4.499242 4.827946 4.146904 14 H 3.122871 2.164131 3.012914 4.299524 4.843784 15 S 2.583611 2.583611 3.928641 4.913329 4.913329 16 O 3.694374 3.694374 5.028051 6.074159 6.074159 17 O 3.319024 3.319024 4.483660 5.394688 5.394688 18 H 3.304557 2.166613 2.808272 4.146904 4.827946 19 H 2.164131 3.122871 4.374706 4.843784 4.299524 6 7 8 9 10 6 C 0.000000 7 C 2.556921 0.000000 8 C 3.753248 2.676297 0.000000 9 H 3.909022 4.613652 2.812726 0.000000 10 H 3.415888 5.368193 4.708349 2.486755 0.000000 11 H 2.158842 4.708349 5.368193 4.312684 2.484382 12 H 1.088337 2.812726 4.613652 4.997335 4.312684 13 H 2.808272 1.108319 3.598967 5.412521 5.897319 14 H 4.374705 3.282518 1.108853 3.080391 5.115855 15 S 3.928641 1.781845 1.781845 4.442126 5.932321 16 O 5.028051 2.649898 2.649898 5.440310 7.086901 17 O 4.483660 2.639320 2.639320 4.939531 6.353724 18 H 4.499242 3.598967 1.108319 2.720898 4.888242 19 H 3.012914 1.108853 3.282518 5.226133 5.918855 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.888242 2.720898 0.000000 14 H 5.918855 5.226132 4.322362 0.000000 15 S 5.932321 4.442126 2.434325 2.433532 0.000000 16 O 7.086900 5.440310 3.294764 2.735602 1.446070 17 O 6.353724 4.939531 2.769719 3.525874 1.445431 18 H 5.897319 5.412521 4.380753 1.748795 2.434325 19 H 5.115855 3.080390 1.748795 3.566632 2.433532 16 17 18 19 16 O 0.000000 17 O 2.490297 0.000000 18 H 3.294764 2.769719 0.000000 19 H 2.735601 3.525875 4.322363 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136687 0.6878793 0.6116800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6464714361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995125761950E-01 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=1.27D-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 -0.000089200 0.000006297 0.000425163 2 6 -0.000089200 -0.000006277 0.000425165 3 6 -0.000123837 0.000025854 -0.000099008 4 6 -0.000154590 -0.000010296 -0.000671711 5 6 -0.000154590 0.000010262 -0.000671706 6 6 -0.000123836 -0.000025860 -0.000099002 7 6 -0.000089999 0.000060668 0.000791078 8 6 -0.000089999 -0.000060631 0.000791083 9 1 -0.000009961 0.000002252 -0.000008941 10 1 -0.000005125 0.000003574 -0.000096095 11 1 -0.000005124 -0.000003579 -0.000096093 12 1 -0.000009961 -0.000002252 -0.000008939 13 1 -0.000015303 -0.000044388 0.000093838 14 1 -0.000015134 -0.000044107 0.000106317 15 16 0.000302101 0.000000004 0.000118697 16 8 -0.000753424 -0.000000028 -0.000967472 17 8 0.001457621 0.000000003 -0.000232523 18 1 -0.000015304 0.000044393 0.000093837 19 1 -0.000015135 0.000044111 0.000106314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001457621 RMS 0.000337959 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 = 0.011918429 at pt 48 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 15.87435 # 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 -0.725909 0.710517 -0.222307 2 6 0 -0.725905 -0.710532 -0.222272 3 6 0 -1.926726 -1.410259 -0.144996 4 6 0 -3.132098 -0.697653 -0.055328 5 6 0 -3.132102 0.697631 -0.055362 6 6 0 -1.926735 1.410240 -0.145065 7 6 0 0.626720 1.338939 -0.249630 8 6 0 0.626728 -1.338947 -0.249565 9 1 0 -1.932847 -2.498584 -0.143174 10 1 0 -4.072753 -1.242226 0.019025 11 1 0 -4.072761 1.242203 0.018964 12 1 0 -1.932861 2.498565 -0.143296 13 1 0 0.705768 2.185435 0.461567 14 1 0 0.849585 -1.792837 -1.236519 15 16 0 1.731326 0.000009 0.152188 16 8 0 2.855457 -0.000010 -0.757562 17 8 0 1.984107 0.000044 1.575382 18 1 0 0.705781 -2.185409 0.461673 19 1 0 0.849575 1.792782 -1.236606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421048 0.000000 3 C 2.438366 1.391964 0.000000 4 C 2.792950 2.412012 1.403128 0.000000 5 C 2.412012 2.792950 2.429849 1.395284 0.000000 6 C 1.391964 2.438366 2.820499 2.429849 1.403128 7 C 1.491733 2.455743 3.753548 4.279506 3.818084 8 C 2.455743 1.491733 2.556590 3.818084 4.279506 9 H 3.429473 2.158726 1.088344 2.165473 3.414926 10 H 3.882372 3.397399 2.158835 1.089459 2.157175 11 H 3.397399 3.882372 3.415830 2.157175 1.089459 12 H 2.158726 3.429473 3.908829 3.414926 2.165473 13 H 2.166280 3.302113 4.497439 4.827898 4.148497 14 H 3.126913 2.163851 3.007606 4.295165 4.842664 15 S 2.585163 2.585163 3.931732 4.917589 4.917590 16 O 3.690193 3.690193 5.023277 6.068826 6.068826 17 O 3.328760 3.328760 4.499253 5.414938 5.414938 18 H 3.302113 2.166280 2.810516 4.148497 4.827898 19 H 2.163851 3.126913 4.377091 4.842665 4.295165 6 7 8 9 10 6 C 0.000000 7 C 2.556590 0.000000 8 C 3.753548 2.677886 0.000000 9 H 3.908829 4.614032 2.812028 0.000000 10 H 3.415830 5.368392 4.708144 2.486754 0.000000 11 H 2.158835 4.708144 5.368393 4.312656 2.484428 12 H 1.088344 2.812028 4.614032 4.997149 4.312656 13 H 2.810516 1.108425 3.596280 5.409994 5.897370 14 H 4.377091 3.291145 1.108945 3.071711 5.109695 15 S 3.931732 1.781669 1.781669 4.444813 5.937020 16 O 5.023277 2.649159 2.649159 5.435825 7.081404 17 O 4.499253 2.639282 2.639281 4.953696 6.375817 18 H 4.497440 3.596280 1.108425 2.725119 4.890800 19 H 3.007606 1.108945 3.291145 5.230036 5.917533 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.890800 2.725120 0.000000 14 H 5.917532 5.230036 4.327912 0.000000 15 S 5.937020 4.444813 2.433839 2.433160 0.000000 16 O 7.081404 5.435825 3.299031 2.732608 1.446138 17 O 6.375817 4.953696 2.765985 3.522549 1.445469 18 H 5.897370 5.409994 4.370844 1.748899 2.433839 19 H 5.109695 3.071711 1.748899 3.585618 2.433160 16 17 18 19 16 O 0.000000 17 O 2.490357 0.000000 18 H 3.299031 2.765984 0.000000 19 H 2.732608 3.522549 4.327912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5148137 0.6869527 0.6107816 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5932846720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996844373988E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-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 -0.000084434 0.000006694 0.000403385 2 6 -0.000084434 -0.000006676 0.000403383 3 6 -0.000113557 0.000025280 -0.000095335 4 6 -0.000138017 -0.000010191 -0.000639083 5 6 -0.000138016 0.000010159 -0.000639083 6 6 -0.000113556 -0.000025286 -0.000095328 7 6 -0.000084778 0.000056926 0.000757285 8 6 -0.000084778 -0.000056891 0.000757290 9 1 -0.000009115 0.000002206 -0.000008591 10 1 -0.000003381 0.000003548 -0.000091294 11 1 -0.000003381 -0.000003552 -0.000091294 12 1 -0.000009115 -0.000002206 -0.000008591 13 1 -0.000014659 -0.000044085 0.000088785 14 1 -0.000014464 -0.000041322 0.000103428 15 16 0.000280001 0.000000004 0.000113307 16 8 -0.000737333 -0.000000026 -0.000911587 17 8 0.001382141 0.000000001 -0.000238885 18 1 -0.000014659 0.000044089 0.000088783 19 1 -0.000014464 0.000041327 0.000103425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382141 RMS 0.000321827 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 = 0.012636166 at pt 48 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.11865 # 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 -0.726993 0.710448 -0.215991 2 6 0 -0.726989 -0.710463 -0.215956 3 6 0 -1.928410 -1.410162 -0.146509 4 6 0 -3.134391 -0.697670 -0.065339 5 6 0 -3.134395 0.697648 -0.065373 6 6 0 -1.928419 1.410143 -0.146578 7 6 0 0.625249 1.339713 -0.237710 8 6 0 0.625257 -1.339720 -0.237645 9 1 0 -1.934485 -2.498494 -0.144798 10 1 0 -4.075556 -1.242249 0.002170 11 1 0 -4.075564 1.242225 0.002109 12 1 0 -1.934499 2.498475 -0.144920 13 1 0 0.703180 2.180341 0.480695 14 1 0 0.847579 -1.802343 -1.220757 15 16 0 1.732704 0.000009 0.152776 16 8 0 2.847276 -0.000010 -0.768759 17 8 0 2.000473 0.000044 1.573267 18 1 0 0.703193 -2.180314 0.480800 19 1 0 0.847568 1.802288 -1.220845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420911 0.000000 3 C 2.438282 1.392054 0.000000 4 C 2.793037 2.412142 1.403076 0.000000 5 C 2.412142 2.793037 2.429783 1.395319 0.000000 6 C 1.392054 2.438282 2.820306 2.429783 1.403076 7 C 1.491645 2.456062 3.753839 4.279665 3.817966 8 C 2.456062 1.491645 2.556264 3.817966 4.279665 9 H 3.429346 2.158741 1.088350 2.165422 3.414882 10 H 3.882460 3.397540 2.158828 1.089457 2.157208 11 H 3.397540 3.882460 3.415774 2.157208 1.089457 12 H 2.158741 3.429346 3.908643 3.414882 2.165422 13 H 2.165953 3.299614 4.495594 4.827841 4.150127 14 H 3.130966 2.163583 3.002321 4.290847 4.841588 15 S 2.586662 2.586662 3.934706 4.921680 4.921680 16 O 3.685880 3.685880 5.018258 6.063157 6.063157 17 O 3.338441 3.338441 4.514691 5.434948 5.434948 18 H 3.299615 2.165953 2.812826 4.150127 4.827842 19 H 2.163583 3.130966 4.379508 4.841589 4.290847 6 7 8 9 10 6 C 0.000000 7 C 2.556264 0.000000 8 C 3.753839 2.679433 0.000000 9 H 3.908643 4.614401 2.811344 0.000000 10 H 3.415774 5.368579 4.707936 2.486753 0.000000 11 H 2.158828 4.707936 5.368579 4.312630 2.484473 12 H 1.088350 2.811344 4.614401 4.996969 4.312630 13 H 2.812826 1.108528 3.593455 5.407404 5.897409 14 H 4.379508 3.299746 1.109034 3.063036 5.103579 15 S 3.934706 1.781500 1.781500 4.447396 5.941529 16 O 5.018257 2.648448 2.648448 5.431113 7.075529 17 O 4.514692 2.639241 2.639240 4.967729 6.397638 18 H 4.495595 3.593455 1.108528 2.729461 4.893414 19 H 3.002321 1.109034 3.299746 5.233968 5.916260 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.893414 2.729461 0.000000 14 H 5.916259 5.233968 4.333308 0.000000 15 S 5.941529 4.447396 2.433372 2.432799 0.000000 16 O 7.075528 5.431113 3.303364 2.729743 1.446202 17 O 6.397638 4.967729 2.762314 3.519138 1.445509 18 H 5.897409 5.407404 4.360655 1.749002 2.433372 19 H 5.103579 3.063036 1.749002 3.604631 2.432799 16 17 18 19 16 O 0.000000 17 O 2.490414 0.000000 18 H 3.303364 2.762314 0.000000 19 H 2.729743 3.519138 4.333308 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158988 0.6860640 0.6099198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5422136220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998480716959E-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 -0.000079841 0.000007163 0.000382223 2 6 -0.000079841 -0.000007145 0.000382225 3 6 -0.000103720 0.000024727 -0.000091616 4 6 -0.000122492 -0.000010016 -0.000607145 5 6 -0.000122492 0.000009986 -0.000607143 6 6 -0.000103720 -0.000024732 -0.000091615 7 6 -0.000079672 0.000053253 0.000723777 8 6 -0.000079671 -0.000053219 0.000723781 9 1 -0.000008314 0.000002162 -0.000008238 10 1 -0.000001753 0.000003522 -0.000086611 11 1 -0.000001753 -0.000003526 -0.000086610 12 1 -0.000008314 -0.000002163 -0.000008239 13 1 -0.000014016 -0.000043725 0.000083756 14 1 -0.000013807 -0.000038558 0.000100512 15 16 0.000259063 0.000000003 0.000107968 16 8 -0.000720135 -0.000000023 -0.000857152 17 8 0.001308302 -0.000000001 -0.000244138 18 1 -0.000014016 0.000043730 0.000083754 19 1 -0.000013807 0.000038562 0.000100510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308302 RMS 0.000306037 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 = 0.013417612 at pt 71 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.36295 # 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 -0.728061 0.710382 -0.209699 2 6 0 -0.728057 -0.710396 -0.209664 3 6 0 -1.930023 -1.410069 -0.148037 4 6 0 -3.136548 -0.697687 -0.075336 5 6 0 -3.136552 0.697665 -0.075370 6 6 0 -1.930031 1.410050 -0.148106 7 6 0 0.623786 1.340464 -0.225738 8 6 0 0.623794 -1.340472 -0.225672 9 1 0 -1.936051 -2.498407 -0.146435 10 1 0 -4.078174 -1.242270 -0.014644 11 1 0 -4.078181 1.242246 -0.014705 12 1 0 -1.936065 2.498388 -0.146557 13 1 0 0.700588 2.175107 0.499888 14 1 0 0.845610 -1.811857 -1.204824 15 16 0 1.734022 0.000009 0.153362 16 8 0 2.838898 -0.000010 -0.779869 17 8 0 2.016771 0.000044 1.570990 18 1 0 0.700601 -2.175078 0.499994 19 1 0 0.845600 1.811803 -1.204912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420778 0.000000 3 C 2.438201 1.392143 0.000000 4 C 2.793120 2.412268 1.403024 0.000000 5 C 2.412268 2.793120 2.429719 1.395352 0.000000 6 C 1.392143 2.438201 2.820119 2.429719 1.403024 7 C 1.491560 2.456373 3.754119 4.279812 3.817845 8 C 2.456373 1.491560 2.555944 3.817845 4.279812 9 H 3.429222 2.158757 1.088356 2.165373 3.414840 10 H 3.882544 3.397677 2.158820 1.089455 2.157241 11 H 3.397677 3.882544 3.415719 2.157241 1.089455 12 H 2.158757 3.429222 3.908462 3.414840 2.165373 13 H 2.165635 3.297062 4.493707 4.827778 4.151795 14 H 3.135028 2.163328 2.997060 4.286572 4.840556 15 S 2.588107 2.588107 3.937561 4.925600 4.925600 16 O 3.681433 3.681433 5.012991 6.057151 6.057151 17 O 3.348064 3.348064 4.529972 5.454715 5.454715 18 H 3.297062 2.165635 2.815203 4.151795 4.827779 19 H 2.163328 3.135028 4.381954 4.840556 4.286572 6 7 8 9 10 6 C 0.000000 7 C 2.555944 0.000000 8 C 3.754119 2.680936 0.000000 9 H 3.908462 4.614757 2.810675 0.000000 10 H 3.415719 5.368752 4.707725 2.486753 0.000000 11 H 2.158820 4.707725 5.368752 4.312605 2.484516 12 H 1.088356 2.810675 4.614757 4.996795 4.312605 13 H 2.815203 1.108629 3.590491 5.404751 5.897438 14 H 4.381954 3.308315 1.109119 3.054370 5.097510 15 S 3.937561 1.781337 1.781337 4.449876 5.945848 16 O 5.012991 2.647765 2.647765 5.426174 7.069276 17 O 4.529973 2.639198 2.639198 4.981626 6.419185 18 H 4.493707 3.590491 1.108629 2.733925 4.896088 19 H 2.997060 1.109119 3.308315 5.237926 5.915036 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.896088 2.733925 0.000000 14 H 5.915036 5.237925 4.338543 0.000000 15 S 5.945848 4.449876 2.432923 2.432448 0.000000 16 O 7.069276 5.426174 3.307761 2.727008 1.446261 17 O 6.419185 4.981627 2.758712 3.515643 1.445550 18 H 5.897438 5.404751 4.350185 1.749104 2.432923 19 H 5.097510 3.054370 1.749104 3.623660 2.432448 16 17 18 19 16 O 0.000000 17 O 2.490468 0.000000 18 H 3.307761 2.758712 0.000000 19 H 2.727008 3.515643 4.338543 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169258 0.6852128 0.6090945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4932572172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100003640775 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=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075340 0.000007514 0.000361634 2 6 -0.000075340 -0.000007497 0.000361632 3 6 -0.000094493 0.000024194 -0.000087833 4 6 -0.000107887 -0.000009936 -0.000575893 5 6 -0.000107887 0.000009907 -0.000575895 6 6 -0.000094493 -0.000024199 -0.000087828 7 6 -0.000074702 0.000049721 0.000690555 8 6 -0.000074701 -0.000049688 0.000690558 9 1 -0.000007555 0.000002121 -0.000007883 10 1 -0.000000239 0.000003496 -0.000082042 11 1 -0.000000239 -0.000003500 -0.000082042 12 1 -0.000007555 -0.000002121 -0.000007882 13 1 -0.000013375 -0.000043309 0.000078763 14 1 -0.000013176 -0.000035800 0.000097563 15 16 0.000239343 0.000000004 0.000102714 16 8 -0.000701885 -0.000000024 -0.000804165 17 8 0.001236075 0.000000000 -0.000248278 18 1 -0.000013376 0.000043313 0.000078761 19 1 -0.000013177 0.000035805 0.000097561 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236075 RMS 0.000290583 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 = 0.014260562 at pt 71 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.60725 # 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 -0.729111 0.710317 -0.203431 2 6 0 -0.729107 -0.710331 -0.203396 3 6 0 -1.931562 -1.409979 -0.149578 4 6 0 -3.138571 -0.697704 -0.085319 5 6 0 -3.138575 0.697681 -0.085353 6 6 0 -1.931571 1.409960 -0.149647 7 6 0 0.622331 1.341193 -0.213714 8 6 0 0.622339 -1.341200 -0.213649 9 1 0 -1.937544 -2.498323 -0.148083 10 1 0 -4.080606 -1.242291 -0.031419 11 1 0 -4.080613 1.242266 -0.031480 12 1 0 -1.937559 2.498305 -0.148205 13 1 0 0.697993 2.169731 0.519141 14 1 0 0.843679 -1.821374 -1.188723 15 16 0 1.735282 0.000009 0.153948 16 8 0 2.830324 -0.000011 -0.790888 17 8 0 2.032997 0.000044 1.568551 18 1 0 0.698006 -2.169702 0.519247 19 1 0 0.843668 1.821321 -1.188811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420649 0.000000 3 C 2.438123 1.392229 0.000000 4 C 2.793201 2.412389 1.402973 0.000000 5 C 2.412389 2.793201 2.429657 1.395385 0.000000 6 C 1.392229 2.438123 2.819939 2.429657 1.402973 7 C 1.491478 2.456674 3.754388 4.279950 3.817722 8 C 2.456674 1.491478 2.555631 3.817722 4.279950 9 H 3.429103 2.158772 1.088362 2.165326 3.414800 10 H 3.882626 3.397808 2.158812 1.089454 2.157272 11 H 3.397808 3.882626 3.415665 2.157272 1.089454 12 H 2.158772 3.429103 3.908288 3.414800 2.165326 13 H 2.165324 3.294455 4.491778 4.827710 4.153505 14 H 3.139097 2.163086 2.991828 4.282342 4.839567 15 S 2.589497 2.589497 3.940297 4.929351 4.929351 16 O 3.676853 3.676853 5.007479 6.050811 6.050811 17 O 3.357626 3.357626 4.545093 5.474236 5.474236 18 H 3.294455 2.165324 2.817647 4.153505 4.827710 19 H 2.163086 3.139097 4.384428 4.839567 4.282342 6 7 8 9 10 6 C 0.000000 7 C 2.555631 0.000000 8 C 3.754388 2.682393 0.000000 9 H 3.908288 4.615101 2.810024 0.000000 10 H 3.415665 5.368914 4.707514 2.486753 0.000000 11 H 2.158812 4.707514 5.368914 4.312580 2.484557 12 H 1.088362 2.810024 4.615101 4.996628 4.312580 13 H 2.817647 1.108728 3.587386 5.402035 5.897459 14 H 4.384428 3.316846 1.109201 3.045717 5.091490 15 S 3.940297 1.781182 1.781182 4.452251 5.949977 16 O 5.007479 2.647110 2.647110 5.421008 7.062649 17 O 4.545093 2.639153 2.639153 4.995385 6.440454 18 H 4.491778 3.587386 1.108728 2.738512 4.898822 19 H 2.991828 1.109201 3.316846 5.241907 5.913861 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 4.898822 2.738512 0.000000 14 H 5.913861 5.241906 4.343609 0.000000 15 S 5.949977 4.452251 2.432494 2.432109 0.000000 16 O 7.062649 5.421008 3.312218 2.724407 1.446316 17 O 6.440454 4.995385 2.755184 3.512065 1.445593 18 H 5.897459 5.402035 4.339433 1.749203 2.432494 19 H 5.091490 3.045717 1.749203 3.642695 2.432109 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 3.312218 2.755184 0.000000 19 H 2.724407 3.512065 4.343609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178961 0.6843992 0.6083055 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4464157107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100151301866 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= 32 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 -0.000071001 0.000007928 0.000341620 2 6 -0.000071001 -0.000007912 0.000341622 3 6 -0.000085694 0.000023684 -0.000084025 4 6 -0.000094265 -0.000009793 -0.000545310 5 6 -0.000094264 0.000009766 -0.000545306 6 6 -0.000085694 -0.000023689 -0.000084024 7 6 -0.000069845 0.000046277 0.000657625 8 6 -0.000069845 -0.000046245 0.000657629 9 1 -0.000006838 0.000002080 -0.000007527 10 1 0.000001172 0.000003473 -0.000077575 11 1 0.000001172 -0.000003476 -0.000077574 12 1 -0.000006838 -0.000002080 -0.000007527 13 1 -0.000012738 -0.000042835 0.000073803 14 1 -0.000012582 -0.000033066 0.000094589 15 16 0.000220698 0.000000003 0.000097514 16 8 -0.000682584 -0.000000021 -0.000752613 17 8 0.001165464 -0.000000001 -0.000251309 18 1 -0.000012738 0.000042839 0.000073801 19 1 -0.000012581 0.000033071 0.000094587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165464 RMS 0.000275452 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 = 0.015177910 at pt 71 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 16.85154 # 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 -0.730144 0.710255 -0.197185 2 6 0 -0.730140 -0.710269 -0.197150 3 6 0 -1.933029 -1.409892 -0.151132 4 6 0 -3.140460 -0.697721 -0.095288 5 6 0 -3.140464 0.697697 -0.095322 6 6 0 -1.933038 1.409873 -0.151201 7 6 0 0.620885 1.341898 -0.201642 8 6 0 0.620893 -1.341904 -0.201577 9 1 0 -1.938965 -2.498243 -0.149742 10 1 0 -4.082854 -1.242311 -0.048154 11 1 0 -4.082862 1.242285 -0.048215 12 1 0 -1.938980 2.498224 -0.149864 13 1 0 0.695396 2.164214 0.538447 14 1 0 0.841784 -1.830888 -1.172454 15 16 0 1.736483 0.000009 0.154531 16 8 0 2.821554 -0.000011 -0.801815 17 8 0 2.049149 0.000044 1.565951 18 1 0 0.695409 -2.164184 0.538553 19 1 0 0.841773 1.830836 -1.172543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420524 0.000000 3 C 2.438048 1.392313 0.000000 4 C 2.793278 2.412505 1.402924 0.000000 5 C 2.412505 2.793278 2.429598 1.395418 0.000000 6 C 1.392313 2.438048 2.819765 2.429598 1.402924 7 C 1.491399 2.456965 3.754648 4.280079 3.817597 8 C 2.456965 1.491399 2.555326 3.817597 4.280079 9 H 3.428988 2.158786 1.088368 2.165280 3.414761 10 H 3.882704 3.397935 2.158804 1.089453 2.157303 11 H 3.397935 3.882704 3.415613 2.157303 1.089453 12 H 2.158786 3.428988 3.908121 3.414761 2.165280 13 H 2.165021 3.291794 4.489808 4.827638 4.155257 14 H 3.143170 2.162857 2.986625 4.278157 4.838622 15 S 2.590830 2.590830 3.942914 4.932931 4.932931 16 O 3.672140 3.672140 5.001721 6.044137 6.044137 17 O 3.367123 3.367123 4.560048 5.493508 5.493508 18 H 3.291794 2.165021 2.820162 4.155257 4.827638 19 H 2.162857 3.143170 4.386927 4.838622 4.278157 6 7 8 9 10 6 C 0.000000 7 C 2.555326 0.000000 8 C 3.754648 2.683801 0.000000 9 H 3.908121 4.615431 2.809392 0.000000 10 H 3.415613 5.369065 4.707303 2.486754 0.000000 11 H 2.158804 4.707303 5.369065 4.312557 2.484596 12 H 1.088368 2.809392 4.615431 4.996467 4.312557 13 H 2.820162 1.108823 3.584138 5.399256 5.897474 14 H 4.386927 3.325333 1.109280 3.037082 5.085522 15 S 3.942914 1.781034 1.781034 4.454522 5.953917 16 O 5.001721 2.646482 2.646482 5.415617 7.055648 17 O 4.560048 2.639108 2.639108 5.009001 6.461443 18 H 4.489808 3.584139 1.108823 2.743223 4.901620 19 H 2.986625 1.109280 3.325334 5.245908 5.912735 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 4.901620 2.743223 0.000000 14 H 5.912735 5.245908 4.348500 0.000000 15 S 5.953917 4.454522 2.432085 2.431781 0.000000 16 O 7.055648 5.415617 3.316733 2.721943 1.446367 17 O 6.461443 5.009002 2.751734 3.508405 1.445637 18 H 5.897474 5.399257 4.328398 1.749301 2.432085 19 H 5.085522 3.037082 1.749301 3.661725 2.431781 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 3.316733 2.751734 0.000000 19 H 2.721943 3.508405 4.348500 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188113 0.6836230 0.6075527 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4016885801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100291207429 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=6.40D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066793 0.000008307 0.000322149 2 6 -0.000066793 -0.000008292 0.000322148 3 6 -0.000077400 0.000023194 -0.000080185 4 6 -0.000081545 -0.000009669 -0.000515373 5 6 -0.000081545 0.000009643 -0.000515375 6 6 -0.000077400 -0.000023199 -0.000080181 7 6 -0.000065115 0.000042960 0.000624990 8 6 -0.000065115 -0.000042930 0.000624993 9 1 -0.000006163 0.000002041 -0.000007168 10 1 0.000002479 0.000003450 -0.000073210 11 1 0.000002479 -0.000003454 -0.000073210 12 1 -0.000006163 -0.000002041 -0.000007167 13 1 -0.000012103 -0.000042303 0.000068882 14 1 -0.000012014 -0.000030351 0.000091585 15 16 0.000203154 0.000000004 0.000092389 16 8 -0.000662284 -0.000000020 -0.000702477 17 8 0.001096441 -0.000000002 -0.000253255 18 1 -0.000012103 0.000042307 0.000068881 19 1 -0.000012015 0.000030355 0.000091583 ------------------------------------------------------------------- Cartesian Forces: Max 0.001096441 RMS 0.000260636 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 = 0.016177333 at pt 71 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.09584 # 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 -0.731158 0.710195 -0.190961 2 6 0 -0.731153 -0.710209 -0.190926 3 6 0 -1.934423 -1.409809 -0.152697 4 6 0 -3.142215 -0.697737 -0.105242 5 6 0 -3.142219 0.697713 -0.105276 6 6 0 -1.934432 1.409790 -0.152766 7 6 0 0.619449 1.342577 -0.189523 8 6 0 0.619457 -1.342582 -0.189458 9 1 0 -1.940313 -2.498165 -0.151411 10 1 0 -4.084919 -1.242330 -0.064851 11 1 0 -4.084926 1.242303 -0.064912 12 1 0 -1.940328 2.498147 -0.151533 13 1 0 0.692799 2.158555 0.557800 14 1 0 0.839924 -1.840395 -1.156020 15 16 0 1.737625 0.000009 0.155113 16 8 0 2.812590 -0.000011 -0.812648 17 8 0 2.065224 0.000044 1.563187 18 1 0 0.692812 -2.158524 0.557905 19 1 0 0.839914 1.840344 -1.156110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420404 0.000000 3 C 2.437977 1.392394 0.000000 4 C 2.793353 2.412616 1.402876 0.000000 5 C 2.412616 2.793353 2.429541 1.395450 0.000000 6 C 1.392394 2.437977 2.819599 2.429541 1.402876 7 C 1.491323 2.457246 3.754896 4.280198 3.817472 8 C 2.457246 1.491323 2.555029 3.817472 4.280198 9 H 3.428877 2.158800 1.088373 2.165235 3.414725 10 H 3.882779 3.398057 2.158796 1.089451 2.157333 11 H 3.398057 3.882779 3.415563 2.157333 1.089451 12 H 2.158800 3.428877 3.907960 3.414725 2.165235 13 H 2.164727 3.289079 4.487798 4.827563 4.157054 14 H 3.147245 2.162641 2.981454 4.274019 4.837719 15 S 2.592107 2.592107 3.945411 4.936342 4.936342 16 O 3.667293 3.667293 4.995718 6.037131 6.037131 17 O 3.376551 3.376551 4.574836 5.512529 5.512529 18 H 3.289079 2.164727 2.822746 4.157054 4.827563 19 H 2.162641 3.147245 4.389451 4.837719 4.274019 6 7 8 9 10 6 C 0.000000 7 C 2.555029 0.000000 8 C 3.754896 2.685159 0.000000 9 H 3.907960 4.615749 2.808779 0.000000 10 H 3.415563 5.369205 4.707093 2.486755 0.000000 11 H 2.158796 4.707093 5.369205 4.312534 2.484633 12 H 1.088373 2.808779 4.615749 4.996312 4.312534 13 H 2.822746 1.108916 3.580746 5.396417 5.897483 14 H 4.389450 3.333772 1.109354 3.028469 5.079608 15 S 3.945411 1.780893 1.780893 4.456687 5.957668 16 O 4.995718 2.645883 2.645883 5.410000 7.048276 17 O 4.574836 2.639063 2.639063 5.022472 6.482149 18 H 4.487798 3.580746 1.108916 2.748060 4.904483 19 H 2.981454 1.109354 3.333772 5.249928 5.911658 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 4.904483 2.748061 0.000000 14 H 5.911658 5.249928 4.353210 0.000000 15 S 5.957668 4.456687 2.431695 2.431466 0.000000 16 O 7.048275 5.410000 3.321303 2.719619 1.446414 17 O 6.482149 5.022472 2.748367 3.504664 1.445681 18 H 5.897484 5.396417 4.317080 1.749397 2.431695 19 H 5.079608 3.028469 1.749397 3.680740 2.431466 16 17 18 19 16 O 0.000000 17 O 2.490613 0.000000 18 H 3.321303 2.748367 0.000000 19 H 2.719619 3.504664 4.353210 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196728 0.6828842 0.6068360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3590745360 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100423504854 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=9.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062729 0.000008676 0.000303195 2 6 -0.000062729 -0.000008663 0.000303197 3 6 -0.000069580 0.000022727 -0.000076315 4 6 -0.000069711 -0.000009544 -0.000486067 5 6 -0.000069711 0.000009520 -0.000486065 6 6 -0.000069580 -0.000022731 -0.000076314 7 6 -0.000060504 0.000039766 0.000592647 8 6 -0.000060504 -0.000039738 0.000592650 9 1 -0.000005529 0.000002004 -0.000006808 10 1 0.000003686 0.000003428 -0.000068945 11 1 0.000003686 -0.000003431 -0.000068944 12 1 -0.000005529 -0.000002004 -0.000006808 13 1 -0.000011472 -0.000041713 0.000064005 14 1 -0.000011476 -0.000027658 0.000088552 15 16 0.000186672 0.000000002 0.000087339 16 8 -0.000641026 -0.000000018 -0.000653725 17 8 0.001028983 -0.000000002 -0.000254145 18 1 -0.000011472 0.000041716 0.000064001 19 1 -0.000011476 0.000027663 0.000088550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028983 RMS 0.000246124 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 = 0.017272050 at pt 71 Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.34014 # 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 -0.732152 0.710138 -0.184757 2 6 0 -0.732148 -0.710151 -0.184723 3 6 0 -1.935743 -1.409730 -0.154274 4 6 0 -3.143837 -0.697752 -0.115182 5 6 0 -3.143841 0.697728 -0.115216 6 6 0 -1.935751 1.409711 -0.154343 7 6 0 0.618021 1.343230 -0.177359 8 6 0 0.618029 -1.343235 -0.177294 9 1 0 -1.941588 -2.498092 -0.153090 10 1 0 -4.086801 -1.242348 -0.081510 11 1 0 -4.086809 1.242320 -0.081571 12 1 0 -1.941603 2.498073 -0.153212 13 1 0 0.690203 2.152755 0.577194 14 1 0 0.838099 -1.849890 -1.139424 15 16 0 1.738708 0.000009 0.155692 16 8 0 2.803434 -0.000012 -0.823385 17 8 0 2.081218 0.000044 1.560261 18 1 0 0.690216 -2.152723 0.577298 19 1 0 0.838088 1.849839 -1.139514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420289 0.000000 3 C 2.437908 1.392472 0.000000 4 C 2.793424 2.412723 1.402829 0.000000 5 C 2.412723 2.793424 2.429486 1.395480 0.000000 6 C 1.392472 2.437908 2.819440 2.429486 1.402829 7 C 1.491251 2.457516 3.755134 4.280309 3.817347 8 C 2.457516 1.491251 2.554742 3.817347 4.280309 9 H 3.428771 2.158814 1.088378 2.165193 3.414690 10 H 3.882851 3.398174 2.158787 1.089450 2.157361 11 H 3.398174 3.882851 3.415514 2.157361 1.089450 12 H 2.158814 3.428771 3.907807 3.414690 2.165193 13 H 2.164442 3.286310 4.485748 4.827488 4.158898 14 H 3.151320 2.162438 2.976317 4.269930 4.836859 15 S 2.593326 2.593326 3.947788 4.939583 4.939583 16 O 3.662312 3.662312 4.989470 6.029794 6.029794 17 O 3.385909 3.385908 4.589452 5.531295 5.531295 18 H 3.286310 2.164442 2.825402 4.158898 4.827488 19 H 2.162438 3.151320 4.391996 4.836859 4.269930 6 7 8 9 10 6 C 0.000000 7 C 2.554742 0.000000 8 C 3.755134 2.686464 0.000000 9 H 3.907807 4.616052 2.808188 0.000000 10 H 3.415514 5.369335 4.706887 2.486756 0.000000 11 H 2.158787 4.706887 5.369335 4.312513 2.484668 12 H 1.088378 2.808188 4.616052 4.996164 4.312513 13 H 2.825403 1.109005 3.577206 5.393516 5.897490 14 H 4.391996 3.342157 1.109426 3.019882 5.073750 15 S 3.947788 1.780759 1.780759 4.458748 5.961231 16 O 4.989470 2.645312 2.645312 5.404159 7.040534 17 O 4.589452 2.639018 2.639018 5.035794 6.502570 18 H 4.485748 3.577206 1.109005 2.753024 4.907414 19 H 2.976317 1.109426 3.342157 5.253964 5.910629 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 4.907414 2.753024 0.000000 14 H 5.910629 5.253964 4.357731 0.000000 15 S 5.961231 4.458748 2.431325 2.431162 0.000000 16 O 7.040534 5.404159 3.325924 2.717438 1.446456 17 O 6.502570 5.035794 2.745088 3.500843 1.445727 18 H 5.897490 5.393516 4.305478 1.749490 2.431325 19 H 5.073750 3.019881 1.749490 3.699729 2.431162 16 17 18 19 16 O 0.000000 17 O 2.490656 0.000000 18 H 3.325924 2.745088 0.000000 19 H 2.717438 3.500843 4.357731 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204821 0.6821825 0.6061553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3185726995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100548336282 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=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-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 -0.000058818 0.000009058 0.000284741 2 6 -0.000058818 -0.000009044 0.000284739 3 6 -0.000062204 0.000022282 -0.000072425 4 6 -0.000058746 -0.000009400 -0.000457361 5 6 -0.000058746 0.000009377 -0.000457363 6 6 -0.000062204 -0.000022286 -0.000072421 7 6 -0.000056007 0.000036694 0.000560597 8 6 -0.000056007 -0.000036667 0.000560598 9 1 -0.000004933 0.000001968 -0.000006449 10 1 0.000004798 0.000003407 -0.000064777 11 1 0.000004798 -0.000003410 -0.000064777 12 1 -0.000004933 -0.000001969 -0.000006448 13 1 -0.000010845 -0.000041064 0.000059167 14 1 -0.000010964 -0.000024995 0.000085491 15 16 0.000171219 0.000000004 0.000082363 16 8 -0.000618844 -0.000000017 -0.000606326 17 8 0.000963064 -0.000000003 -0.000254005 18 1 -0.000010846 0.000041068 0.000059167 19 1 -0.000010964 0.000024997 0.000085489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963064 RMS 0.000231904 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 = 0.018483463 at pt 95 Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.58444 # 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 -0.733128 0.710083 -0.178574 2 6 0 -0.733124 -0.710096 -0.178539 3 6 0 -1.936989 -1.409654 -0.155861 4 6 0 -3.145324 -0.697767 -0.125107 5 6 0 -3.145329 0.697743 -0.125141 6 6 0 -1.936997 1.409635 -0.155929 7 6 0 0.616604 1.343855 -0.165152 8 6 0 0.616612 -1.343859 -0.165087 9 1 0 -1.942790 -2.498021 -0.154776 10 1 0 -4.088502 -1.242365 -0.098132 11 1 0 -4.088510 1.242336 -0.098193 12 1 0 -1.942804 2.498002 -0.154898 13 1 0 0.687610 2.146813 0.596621 14 1 0 0.836308 -1.859366 -1.122668 15 16 0 1.739732 0.000009 0.156270 16 8 0 2.794086 -0.000012 -0.834024 17 8 0 2.097129 0.000044 1.557173 18 1 0 0.687623 -2.146780 0.596726 19 1 0 0.836297 1.859316 -1.122759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420179 0.000000 3 C 2.437843 1.392547 0.000000 4 C 2.793491 2.412824 1.402784 0.000000 5 C 2.412824 2.793491 2.429434 1.395510 0.000000 6 C 1.392547 2.437843 2.819289 2.429434 1.402784 7 C 1.491182 2.457775 3.755360 4.280412 3.817224 8 C 2.457775 1.491182 2.554465 3.817224 4.280412 9 H 3.428670 2.158827 1.088383 2.165152 3.414657 10 H 3.882919 3.398285 2.158779 1.089449 2.157388 11 H 3.398285 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428670 3.907660 3.414657 2.165152 13 H 2.164167 3.283487 4.483660 4.827413 4.160789 14 H 3.155394 2.162248 2.971217 4.265892 4.836041 15 S 2.594486 2.594486 3.950044 4.942655 4.942655 16 O 3.657197 3.657197 4.982977 6.022128 6.022128 17 O 3.395191 3.395191 4.603894 5.549804 5.549804 18 H 3.283487 2.164167 2.828131 4.160789 4.827413 19 H 2.162248 3.155394 4.394561 4.836041 4.265892 6 7 8 9 10 6 C 0.000000 7 C 2.554465 0.000000 8 C 3.755360 2.687714 0.000000 9 H 3.907660 4.616342 2.807620 0.000000 10 H 3.415468 5.369455 4.706685 2.486757 0.000000 11 H 2.158779 4.706685 5.369455 4.312492 2.484702 12 H 1.088383 2.807620 4.616342 4.996023 4.312492 13 H 2.828131 1.109091 3.573519 5.390555 5.897496 14 H 4.394561 3.350482 1.109493 3.011325 5.067950 15 S 3.950044 1.780632 1.780632 4.460702 5.964606 16 O 4.982977 2.644768 2.644768 5.398094 7.032425 17 O 4.603894 2.638975 2.638975 5.048965 6.522703 18 H 4.483660 3.573519 1.109091 2.758114 4.910414 19 H 2.971217 1.109493 3.350482 5.258013 5.909647 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 4.910414 2.758114 0.000000 14 H 5.909647 5.258013 4.362057 0.000000 15 S 5.964606 4.460703 2.430975 2.430871 0.000000 16 O 7.032425 5.398094 3.330592 2.715402 1.446494 17 O 6.522703 5.048965 2.741901 3.496945 1.445774 18 H 5.897496 5.390555 4.293593 1.749580 2.430975 19 H 5.067950 3.011325 1.749580 3.718682 2.430871 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 3.330592 2.741901 0.000000 19 H 2.715402 3.496945 4.362057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212407 0.6815179 0.6055106 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2801823885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100665838290 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 -0.000055028 0.000009373 0.000266756 2 6 -0.000055028 -0.000009361 0.000266761 3 6 -0.000055337 0.000021862 -0.000068510 4 6 -0.000048583 -0.000009308 -0.000429247 5 6 -0.000048582 0.000009287 -0.000429246 6 6 -0.000055337 -0.000021866 -0.000068513 7 6 -0.000051634 0.000033767 0.000528829 8 6 -0.000051634 -0.000033742 0.000528832 9 1 -0.000004378 0.000001934 -0.000006088 10 1 0.000005818 0.000003387 -0.000060701 11 1 0.000005818 -0.000003389 -0.000060701 12 1 -0.000004378 -0.000001935 -0.000006089 13 1 -0.000010223 -0.000040357 0.000054382 14 1 -0.000010476 -0.000022353 0.000082396 15 16 0.000156767 0.000000001 0.000077474 16 8 -0.000595747 -0.000000016 -0.000560282 17 8 0.000898659 -0.000000002 -0.000252827 18 1 -0.000010222 0.000040358 0.000054377 19 1 -0.000010476 0.000022361 0.000082396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898659 RMS 0.000217966 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 = 0.019810778 at pt 95 Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 17.82874 # 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 -0.734083 0.710030 -0.172409 2 6 0 -0.734079 -0.710043 -0.172374 3 6 0 -1.938160 -1.409582 -0.157456 4 6 0 -3.146679 -0.697782 -0.135018 5 6 0 -3.146683 0.697757 -0.135052 6 6 0 -1.938168 1.409563 -0.157525 7 6 0 0.615196 1.344452 -0.152905 8 6 0 0.615204 -1.344456 -0.152839 9 1 0 -1.943917 -2.497954 -0.156470 10 1 0 -4.090022 -1.242382 -0.114718 11 1 0 -4.090029 1.242352 -0.114779 12 1 0 -1.943932 2.497935 -0.156593 13 1 0 0.685020 2.140730 0.616077 14 1 0 0.834549 -1.868818 -1.105755 15 16 0 1.740697 0.000009 0.156844 16 8 0 2.784549 -0.000012 -0.844562 17 8 0 2.112955 0.000044 1.553920 18 1 0 0.685033 -2.140696 0.616181 19 1 0 0.834538 1.868770 -1.105846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.437782 1.392619 0.000000 4 C 2.793556 2.412921 1.402741 0.000000 5 C 2.412921 2.793556 2.429384 1.395539 0.000000 6 C 1.392619 2.437782 2.819144 2.429384 1.402741 7 C 1.491116 2.458022 3.755576 4.280508 3.817102 8 C 2.458022 1.491116 2.554198 3.817102 4.280508 9 H 3.428573 2.158839 1.088388 2.165113 3.414626 10 H 3.882984 3.398391 2.158771 1.089448 2.157415 11 H 3.398391 3.882984 3.415423 2.157415 1.089448 12 H 2.158839 3.428573 3.907521 3.414626 2.165113 13 H 2.163901 3.280611 4.481534 4.827341 4.162730 14 H 3.159462 2.162071 2.966156 4.261905 4.835264 15 S 2.595587 2.595587 3.952179 4.945558 4.945558 16 O 3.651948 3.651948 4.976241 6.014133 6.014133 17 O 3.404397 3.404397 4.618158 5.568054 5.568054 18 H 3.280611 2.163901 2.830933 4.162730 4.827341 19 H 2.162071 3.159463 4.397145 4.835264 4.261905 6 7 8 9 10 6 C 0.000000 7 C 2.554198 0.000000 8 C 3.755576 2.688908 0.000000 9 H 3.907521 4.616618 2.807076 0.000000 10 H 3.415423 5.369566 4.706487 2.486759 0.000000 11 H 2.158771 4.706487 5.369566 4.312473 2.484733 12 H 1.088388 2.807076 4.616618 4.995889 4.312473 13 H 2.830933 1.109174 3.569682 5.387535 5.897502 14 H 4.397145 3.358742 1.109557 3.002803 5.062210 15 S 3.952179 1.780512 1.780512 4.462551 5.967794 16 O 4.976241 2.644251 2.644251 5.391806 7.023950 17 O 4.618158 2.638933 2.638933 5.061980 6.542545 18 H 4.481534 3.569682 1.109174 2.763332 4.913485 19 H 2.966156 1.109557 3.358742 5.262072 5.908713 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 4.913485 2.763332 0.000000 14 H 5.908712 5.262072 4.366182 0.000000 15 S 5.967794 4.462552 2.430645 2.430592 0.000000 16 O 7.023950 5.391806 3.335306 2.713514 1.446527 17 O 6.542545 5.061980 2.738811 3.492970 1.445821 18 H 5.897503 5.387535 4.281426 1.749667 2.430645 19 H 5.062210 3.002803 1.749667 3.737588 2.430592 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 3.335305 2.738811 0.000000 19 H 2.713514 3.492970 4.366182 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219497 0.6808903 0.6049016 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2439016977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100776141698 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=1.30D-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 -0.000051386 0.000009687 0.000249230 2 6 -0.000051386 -0.000009673 0.000249225 3 6 -0.000048907 0.000021459 -0.000064594 4 6 -0.000039229 -0.000009203 -0.000401689 5 6 -0.000039230 0.000009183 -0.000401685 6 6 -0.000048906 -0.000021463 -0.000064583 7 6 -0.000047373 0.000030977 0.000497347 8 6 -0.000047373 -0.000030952 0.000497348 9 1 -0.000003858 0.000001903 -0.000005733 10 1 0.000006748 0.000003368 -0.000056716 11 1 0.000006749 -0.000003371 -0.000056713 12 1 -0.000003858 -0.000001903 -0.000005728 13 1 -0.000009604 -0.000039587 0.000049637 14 1 -0.000010011 -0.000019752 0.000079274 15 16 0.000143276 0.000000004 0.000072659 16 8 -0.000571770 -0.000000015 -0.000515542 17 8 0.000835737 -0.000000004 -0.000250648 18 1 -0.000009606 0.000039593 0.000049641 19 1 -0.000010013 0.000019749 0.000079270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835737 RMS 0.000204298 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 = 0.021284310 at pt 95 Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.07304 # 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 -0.735018 0.709980 -0.166261 2 6 0 -0.735014 -0.709993 -0.166227 3 6 0 -1.939256 -1.409514 -0.159061 4 6 0 -3.147901 -0.697796 -0.144915 5 6 0 -3.147905 0.697770 -0.144949 6 6 0 -1.939264 1.409494 -0.159129 7 6 0 0.613799 1.345020 -0.140619 8 6 0 0.613807 -1.345023 -0.140553 9 1 0 -1.944971 -2.497891 -0.158171 10 1 0 -4.091362 -1.242397 -0.131268 11 1 0 -4.091369 1.242366 -0.131329 12 1 0 -1.944986 2.497871 -0.158293 13 1 0 0.682437 2.134507 0.635553 14 1 0 0.832821 -1.878243 -1.088687 15 16 0 1.741603 0.000009 0.157416 16 8 0 2.774823 -0.000013 -0.854998 17 8 0 2.128692 0.000044 1.550505 18 1 0 0.682449 -2.134471 0.635658 19 1 0 0.832810 1.878194 -1.088778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419973 0.000000 3 C 2.437723 1.392687 0.000000 4 C 2.793617 2.413012 1.402699 0.000000 5 C 2.413012 2.793617 2.429337 1.395567 0.000000 6 C 1.392687 2.437723 2.819008 2.429337 1.402699 7 C 1.491053 2.458257 3.755780 4.280596 3.816984 8 C 2.458257 1.491053 2.553944 3.816984 4.280596 9 H 3.428482 2.158851 1.088392 2.165076 3.414597 10 H 3.883045 3.398491 2.158764 1.089447 2.157440 11 H 3.398491 3.883045 3.415381 2.157440 1.089447 12 H 2.158851 3.428482 3.907389 3.414597 2.165076 13 H 2.163645 3.277681 4.479371 4.827272 4.164722 14 H 3.163525 2.161908 2.961136 4.257970 4.834529 15 S 2.596628 2.596628 3.954192 4.948291 4.948291 16 O 3.646565 3.646565 4.969262 6.005813 6.005813 17 O 3.413522 3.413522 4.632242 5.586042 5.586042 18 H 3.277681 2.163645 2.833810 4.164722 4.827272 19 H 2.161908 3.163525 4.399744 4.834529 4.257970 6 7 8 9 10 6 C 0.000000 7 C 2.553944 0.000000 8 C 3.755780 2.690043 0.000000 9 H 3.907389 4.616879 2.806556 0.000000 10 H 3.415381 5.369669 4.706296 2.486761 0.000000 11 H 2.158764 4.706296 5.369669 4.312454 2.484763 12 H 1.088392 2.806556 4.616879 4.995762 4.312455 13 H 2.833810 1.109254 3.565694 5.384457 5.897511 14 H 4.399744 3.366931 1.109616 2.994320 5.056533 15 S 3.954192 1.780399 1.780399 4.464295 5.970794 16 O 4.969262 2.643762 2.643762 5.385297 7.015112 17 O 4.632242 2.638894 2.638894 5.074838 6.562094 18 H 4.479371 3.565694 1.109254 2.768678 4.916629 19 H 2.961136 1.109616 3.366931 5.266139 5.907824 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 4.916629 2.768677 0.000000 14 H 5.907824 5.266139 4.370100 0.000000 15 S 5.970794 4.464295 2.430335 2.430326 0.000000 16 O 7.015112 5.385297 3.340060 2.711776 1.446557 17 O 6.562094 5.074838 2.735822 3.488922 1.445868 18 H 5.897511 5.384457 4.268978 1.749751 2.430335 19 H 5.056533 2.994320 1.749751 3.756437 2.430326 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 3.340060 2.735822 0.000000 19 H 2.711776 3.488922 4.370100 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226105 0.6802996 0.6043284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2097294065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100879371341 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-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 -0.000047896 0.000010001 0.000232114 2 6 -0.000047897 -0.000009993 0.000232117 3 6 -0.000042896 0.000021084 -0.000060642 4 6 -0.000030665 -0.000009088 -0.000374663 5 6 -0.000030665 0.000009070 -0.000374674 6 6 -0.000042897 -0.000021088 -0.000060653 7 6 -0.000043222 0.000028317 0.000466135 8 6 -0.000043222 -0.000028297 0.000466137 9 1 -0.000003376 0.000001873 -0.000005370 10 1 0.000007595 0.000003349 -0.000052810 11 1 0.000007594 -0.000003351 -0.000052814 12 1 -0.000003376 -0.000001873 -0.000005376 13 1 -0.000008995 -0.000038764 0.000044954 14 1 -0.000009570 -0.000017172 0.000076119 15 16 0.000130733 0.000000001 0.000067921 16 8 -0.000546947 -0.000000012 -0.000472079 17 8 0.000774260 -0.000000005 -0.000247482 18 1 -0.000008992 0.000038763 0.000044944 19 1 -0.000009568 0.000017184 0.000076120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774260 RMS 0.000190888 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 = 0.022931349 at pt 95 Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.31734 # 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 -0.735933 0.709933 -0.160131 2 6 0 -0.735928 -0.709946 -0.160096 3 6 0 -1.940276 -1.409449 -0.160672 4 6 0 -3.148990 -0.697810 -0.154796 5 6 0 -3.148994 0.697783 -0.154831 6 6 0 -1.940285 1.409430 -0.160741 7 6 0 0.612412 1.345557 -0.128296 8 6 0 0.612420 -1.345560 -0.128230 9 1 0 -1.945951 -2.497831 -0.159877 10 1 0 -4.092522 -1.242411 -0.147784 11 1 0 -4.092529 1.242380 -0.147845 12 1 0 -1.945966 2.497811 -0.160000 13 1 0 0.679860 2.128143 0.655045 14 1 0 0.831125 -1.887633 -1.071468 15 16 0 1.742450 0.000009 0.157985 16 8 0 2.764911 -0.000013 -0.865330 17 8 0 2.144337 0.000044 1.546927 18 1 0 0.679872 -2.128107 0.655148 19 1 0 0.831114 1.887586 -1.071559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419879 0.000000 3 C 2.437668 1.392753 0.000000 4 C 2.793674 2.413098 1.402660 0.000000 5 C 2.413098 2.793674 2.429293 1.395593 0.000000 6 C 1.392753 2.437668 2.818879 2.429292 1.402660 7 C 1.490994 2.458480 3.755972 4.280677 3.816869 8 C 2.458480 1.490994 2.553702 3.816869 4.280677 9 H 3.428395 2.158863 1.088397 2.165042 3.414570 10 H 3.883103 3.398586 2.158756 1.089446 2.157463 11 H 3.398586 3.883103 3.415341 2.157463 1.089446 12 H 2.158863 3.428395 3.907265 3.414570 2.165042 13 H 2.163399 3.274699 4.477171 4.827208 4.166767 14 H 3.167578 2.161759 2.956158 4.254090 4.833833 15 S 2.597609 2.597609 3.956083 4.950856 4.950856 16 O 3.641049 3.641049 4.962040 5.997167 5.997166 17 O 3.422564 3.422564 4.646142 5.603764 5.603764 18 H 3.274700 2.163400 2.836761 4.166767 4.827209 19 H 2.161759 3.167579 4.402358 4.833834 4.254090 6 7 8 9 10 6 C 0.000000 7 C 2.553702 0.000000 8 C 3.755972 2.691117 0.000000 9 H 3.907265 4.617125 2.806063 0.000000 10 H 3.415341 5.369763 4.706112 2.486763 0.000000 11 H 2.158756 4.706112 5.369763 4.312437 2.484791 12 H 1.088397 2.806063 4.617125 4.995642 4.312437 13 H 2.836761 1.109330 3.561556 5.381321 5.897524 14 H 4.402358 3.375044 1.109672 2.985881 5.050920 15 S 3.956083 1.780293 1.780293 4.465931 5.973609 16 O 4.962040 2.643300 2.643300 5.378567 7.005912 17 O 4.646142 2.638858 2.638858 5.087535 6.581348 18 H 4.477172 3.561556 1.109330 2.774150 4.919848 19 H 2.956158 1.109672 3.375045 5.270211 5.906981 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 4.919848 2.774151 0.000000 14 H 5.906981 5.270211 4.373806 0.000000 15 S 5.973609 4.465931 2.430046 2.430074 0.000000 16 O 7.005912 5.378566 3.344851 2.710190 1.446582 17 O 6.581349 5.087536 2.732938 3.484801 1.445916 18 H 5.897524 5.381321 4.256250 1.749831 2.430046 19 H 5.050920 2.985881 1.749831 3.775218 2.430074 16 17 18 19 16 O 0.000000 17 O 2.490803 0.000000 18 H 3.344851 2.732939 0.000000 19 H 2.710190 3.484801 4.373806 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232244 0.6797457 0.6037908 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1776652981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100975645883 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=1.31D-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= 29 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 -0.000044514 0.000010241 0.000215403 2 6 -0.000044514 -0.000010227 0.000215413 3 6 -0.000037397 0.000020732 -0.000056716 4 6 -0.000022812 -0.000009044 -0.000348163 5 6 -0.000022812 0.000009026 -0.000348149 6 6 -0.000037395 -0.000020734 -0.000056702 7 6 -0.000039181 0.000025815 0.000435189 8 6 -0.000039180 -0.000025791 0.000435192 9 1 -0.000002929 0.000001844 -0.000005021 10 1 0.000008357 0.000003332 -0.000048993 11 1 0.000008358 -0.000003335 -0.000048987 12 1 -0.000002929 -0.000001845 -0.000005013 13 1 -0.000008387 -0.000037875 0.000040306 14 1 -0.000009145 -0.000014644 0.000072936 15 16 0.000119063 0.000000002 0.000063300 16 8 -0.000521245 -0.000000016 -0.000429900 17 8 0.000714200 0.000000003 -0.000243342 18 1 -0.000008389 0.000037880 0.000040313 19 1 -0.000009147 0.000014637 0.000072934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714200 RMS 0.000177724 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 = 0.024782296 at pt 95 Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.56164 # 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 -0.736826 0.709889 -0.154015 2 6 0 -0.736822 -0.709901 -0.153981 3 6 0 -1.941221 -1.409389 -0.162290 4 6 0 -3.149947 -0.697822 -0.164664 5 6 0 -3.149951 0.697796 -0.164698 6 6 0 -1.941230 1.409369 -0.162359 7 6 0 0.611035 1.346064 -0.115938 8 6 0 0.611043 -1.346066 -0.115873 9 1 0 -1.946856 -2.497775 -0.161589 10 1 0 -4.093503 -1.242424 -0.164267 11 1 0 -4.093510 1.242392 -0.164327 12 1 0 -1.946871 2.497755 -0.161711 13 1 0 0.677291 2.121641 0.674545 14 1 0 0.829458 -1.896984 -1.054099 15 16 0 1.743239 0.000009 0.158551 16 8 0 2.754814 -0.000013 -0.875557 17 8 0 2.159888 0.000044 1.543186 18 1 0 0.677304 -2.121603 0.674649 19 1 0 0.829447 1.896937 -1.054192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419790 0.000000 3 C 2.437617 1.392814 0.000000 4 C 2.793728 2.413179 1.402622 0.000000 5 C 2.413179 2.793728 2.429251 1.395618 0.000000 6 C 1.392814 2.437617 2.818758 2.429251 1.402622 7 C 1.490939 2.458690 3.756153 4.280751 3.816759 8 C 2.458690 1.490939 2.553472 3.816759 4.280751 9 H 3.428314 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157486 11 H 3.398675 3.883157 3.415303 2.157486 1.089445 12 H 2.158873 3.428314 3.907148 3.414545 2.165009 13 H 2.163165 3.271666 4.474938 4.827152 4.168866 14 H 3.171622 2.161623 2.951227 4.250264 4.833178 15 S 2.598528 2.598528 3.957852 4.953252 4.953252 16 O 3.635400 3.635400 4.954577 5.988197 5.988197 17 O 3.431519 3.431519 4.659855 5.621220 5.621220 18 H 3.271666 2.163165 2.839787 4.168866 4.827151 19 H 2.161623 3.171622 4.404984 4.833178 4.250264 6 7 8 9 10 6 C 0.000000 7 C 2.553472 0.000000 8 C 3.756153 2.692129 0.000000 9 H 3.907148 4.617357 2.805597 0.000000 10 H 3.415303 5.369850 4.705936 2.486765 0.000000 11 H 2.158749 4.705936 5.369850 4.312421 2.484817 12 H 1.088400 2.805597 4.617357 4.995530 4.312421 13 H 2.839787 1.109402 3.557265 5.378128 5.897543 14 H 4.404984 3.383077 1.109723 2.977490 5.045374 15 S 3.957852 1.780194 1.780194 4.467462 5.976237 16 O 4.954577 2.642864 2.642864 5.371616 6.996353 17 O 4.659855 2.638827 2.638827 5.100069 6.600305 18 H 4.474938 3.557265 1.109402 2.779751 4.923142 19 H 2.951227 1.109723 3.383077 5.274286 5.906183 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 4.923142 2.779751 0.000000 14 H 5.906183 5.274286 4.377295 0.000000 15 S 5.976237 4.467462 2.429777 2.429835 0.000000 16 O 6.996353 5.371616 3.349676 2.708758 1.446604 17 O 6.600305 5.100069 2.730165 3.480611 1.445963 18 H 5.897543 5.378128 4.243244 1.749907 2.429776 19 H 5.045374 2.977490 1.749907 3.793922 2.429835 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 3.349676 2.730165 0.000000 19 H 2.708758 3.480611 4.377295 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237924 0.6792285 0.6032888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1477057841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101065077574 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=1.31D-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 -0.000041295 0.000010493 0.000199084 2 6 -0.000041296 -0.000010487 0.000199071 3 6 -0.000032278 0.000020400 -0.000052764 4 6 -0.000015714 -0.000008969 -0.000322120 5 6 -0.000015713 0.000008954 -0.000322138 6 6 -0.000032281 -0.000020404 -0.000052769 7 6 -0.000035230 0.000023439 0.000404497 8 6 -0.000035231 -0.000023423 0.000404499 9 1 -0.000002516 0.000001818 -0.000004661 10 1 0.000009042 0.000003316 -0.000045242 11 1 0.000009041 -0.000003317 -0.000045248 12 1 -0.000002517 -0.000001818 -0.000004667 13 1 -0.000007791 -0.000036934 0.000035728 14 1 -0.000008744 -0.000012135 0.000069720 15 16 0.000108316 0.000000004 0.000058781 16 8 -0.000494758 -0.000000009 -0.000388903 17 8 0.000655498 -0.000000010 -0.000238305 18 1 -0.000007790 0.000036934 0.000035717 19 1 -0.000008743 0.000012149 0.000069719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655498 RMS 0.000164796 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 = 0.026890962 at pt 95 Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 18.80594 # 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 -0.737698 0.709848 -0.147914 2 6 0 -0.737694 -0.709859 -0.147880 3 6 0 -1.942091 -1.409332 -0.163913 4 6 0 -3.150771 -0.697834 -0.174517 5 6 0 -3.150775 0.697807 -0.174552 6 6 0 -1.942099 1.409313 -0.163982 7 6 0 0.609670 1.346538 -0.103548 8 6 0 0.609678 -1.346539 -0.103483 9 1 0 -1.947687 -2.497722 -0.163304 10 1 0 -4.094305 -1.242437 -0.180717 11 1 0 -4.094313 1.242404 -0.180778 12 1 0 -1.947702 2.497703 -0.163427 13 1 0 0.674733 2.115000 0.694047 14 1 0 0.827820 -1.906291 -1.036587 15 16 0 1.743969 0.000009 0.159113 16 8 0 2.744533 -0.000013 -0.885676 17 8 0 2.175343 0.000044 1.539281 18 1 0 0.674745 -2.114962 0.694150 19 1 0 0.827809 1.906246 -1.036680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392872 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392872 2.437569 2.818645 2.429212 1.402587 7 C 1.490887 2.458887 3.756321 4.280819 3.816653 8 C 2.458887 1.490887 2.553256 3.816653 4.280819 9 H 3.428238 2.158883 1.088404 2.164978 3.414521 10 H 3.883208 3.398759 2.158742 1.089444 2.157506 11 H 3.398759 3.883208 3.415267 2.157506 1.089444 12 H 2.158883 3.428238 3.907039 3.414521 2.164978 13 H 2.162941 3.268580 4.472670 4.827102 4.171020 14 H 3.175652 2.161500 2.946342 4.246495 4.832562 15 S 2.599386 2.599386 3.959498 4.955479 4.955479 16 O 3.629618 3.629618 4.946874 5.978905 5.978905 17 O 3.440386 3.440386 4.673379 5.638406 5.638407 18 H 3.268580 2.162941 2.842889 4.171020 4.827103 19 H 2.161500 3.175652 4.407621 4.832562 4.246495 6 7 8 9 10 6 C 0.000000 7 C 2.553256 0.000000 8 C 3.756321 2.693078 0.000000 9 H 3.907039 4.617573 2.805159 0.000000 10 H 3.415267 5.369929 4.705769 2.486768 0.000000 11 H 2.158742 4.705769 5.369929 4.312406 2.484841 12 H 1.088404 2.805159 4.617573 4.995425 4.312406 13 H 2.842889 1.109471 3.552821 5.374880 5.897569 14 H 4.407621 3.391024 1.109771 2.969151 5.039895 15 S 3.959498 1.780102 1.780102 4.468886 5.978679 16 O 4.946874 2.642454 2.642454 5.364448 6.986436 17 O 4.673379 2.638800 2.638800 5.112437 6.618961 18 H 4.472670 3.552821 1.109471 2.785478 4.926514 19 H 2.946342 1.109771 3.391025 5.278361 5.905428 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 4.926514 2.785478 0.000000 14 H 5.905428 5.278361 4.380560 0.000000 15 S 5.978679 4.468886 2.429528 2.429610 0.000000 16 O 6.986436 5.364448 3.354531 2.707481 1.446621 17 O 6.618961 5.112437 2.727506 3.476352 1.446011 18 H 5.897569 5.374881 4.229962 1.749979 2.429528 19 H 5.039895 2.969151 1.749979 3.812537 2.429610 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 3.354531 2.727506 0.000000 19 H 2.707481 3.476352 4.380560 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243158 0.6787479 0.6028223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1198507257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000127 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147772117 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038208 0.000010712 0.000183086 2 6 -0.000038208 -0.000010700 0.000183097 3 6 -0.000027595 0.000020093 -0.000048838 4 6 -0.000009317 -0.000008919 -0.000296568 5 6 -0.000009318 0.000008904 -0.000296544 6 6 -0.000027592 -0.000020095 -0.000048834 7 6 -0.000031398 0.000021229 0.000374061 8 6 -0.000031397 -0.000021208 0.000374062 9 1 -0.000002138 0.000001793 -0.000004311 10 1 0.000009646 0.000003300 -0.000041575 11 1 0.000009647 -0.000003303 -0.000041567 12 1 -0.000002138 -0.000001794 -0.000004304 13 1 -0.000007193 -0.000035928 0.000031185 14 1 -0.000008359 -0.000009682 0.000066468 15 16 0.000098473 -0.000000003 0.000054296 16 8 -0.000467485 -0.000000010 -0.000349074 17 8 0.000598135 0.000000003 -0.000232299 18 1 -0.000007195 0.000035932 0.000031192 19 1 -0.000008360 0.000009676 0.000066467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598135 RMS 0.000152091 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 = 0.029304988 at pt 143 Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.05023 # 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 -0.738548 0.709809 -0.141827 2 6 0 -0.738544 -0.709820 -0.141792 3 6 0 -1.942883 -1.409280 -0.165542 4 6 0 -3.151463 -0.697846 -0.184357 5 6 0 -3.151467 0.697818 -0.184390 6 6 0 -1.942892 1.409260 -0.165610 7 6 0 0.608316 1.346980 -0.091129 8 6 0 0.608324 -1.346981 -0.091063 9 1 0 -1.948444 -2.497673 -0.165024 10 1 0 -4.094930 -1.242448 -0.197136 11 1 0 -4.094938 1.242414 -0.197196 12 1 0 -1.948459 2.497654 -0.165145 13 1 0 0.672186 2.108222 0.713545 14 1 0 0.826211 -1.915549 -1.018932 15 16 0 1.744640 0.000009 0.159672 16 8 0 2.734070 -0.000014 -0.895685 17 8 0 2.190698 0.000044 1.535214 18 1 0 0.672198 -2.108183 0.713648 19 1 0 0.826199 1.915504 -1.019026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419629 0.000000 3 C 2.437524 1.392926 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395664 0.000000 6 C 1.392926 2.437524 2.818540 2.429175 1.402554 7 C 1.490839 2.459070 3.756478 4.280881 3.816554 8 C 2.459070 1.490839 2.553055 3.816554 4.280881 9 H 3.428167 2.158893 1.088408 2.164950 3.414499 10 H 3.883255 3.398836 2.158735 1.089443 2.157526 11 H 3.398836 3.883255 3.415234 2.157526 1.089443 12 H 2.158893 3.428167 3.906938 3.414499 2.164950 13 H 2.162728 3.265444 4.470370 4.827063 4.173230 14 H 3.179668 2.161392 2.941507 4.242783 4.831984 15 S 2.600180 2.600180 3.961021 4.957538 4.957538 16 O 3.623703 3.623703 4.938930 5.969293 5.969293 17 O 3.449161 3.449161 4.686711 5.655321 5.655321 18 H 3.265444 2.162728 2.846066 4.173230 4.827063 19 H 2.161391 3.179668 4.410266 4.831984 4.242783 6 7 8 9 10 6 C 0.000000 7 C 2.553055 0.000000 8 C 3.756478 2.693961 0.000000 9 H 3.906938 4.617775 2.804751 0.000000 10 H 3.415234 5.370000 4.705612 2.486770 0.000000 11 H 2.158735 4.705612 5.370000 4.312392 2.484863 12 H 1.088408 2.804751 4.617775 4.995327 4.312392 13 H 2.846066 1.109536 3.548225 5.371579 5.897604 14 H 4.410266 3.398881 1.109814 2.960868 5.034485 15 S 3.961021 1.780018 1.780018 4.470203 5.980936 16 O 4.938931 2.642070 2.642070 5.357061 6.976164 17 O 4.686711 2.638780 2.638780 5.124636 6.637315 18 H 4.470369 3.548225 1.109536 2.791332 4.929964 19 H 2.941507 1.109814 3.398881 5.282433 5.904717 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 4.929963 2.791332 0.000000 14 H 5.904717 5.282433 4.383599 0.000000 15 S 5.980936 4.470203 2.429299 2.429400 0.000000 16 O 6.976164 5.357062 3.359412 2.706362 1.446634 17 O 6.637314 5.124636 2.724965 3.472029 1.446058 18 H 5.897604 5.371579 4.216406 1.750047 2.429299 19 H 5.034485 2.960868 1.750047 3.831053 2.429400 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 3.359412 2.724965 0.000000 19 H 2.706361 3.472029 4.383599 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247954 0.6783038 0.6023912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0940983230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223828491 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 -0.000035299 0.000010974 0.000167430 2 6 -0.000035299 -0.000010969 0.000167422 3 6 -0.000023240 0.000019808 -0.000044903 4 6 -0.000003649 -0.000008807 -0.000271402 5 6 -0.000003648 0.000008794 -0.000271424 6 6 -0.000023243 -0.000019810 -0.000044900 7 6 -0.000027650 0.000019152 0.000343856 8 6 -0.000027651 -0.000019137 0.000343857 9 1 -0.000001794 0.000001771 -0.000003951 10 1 0.000010179 0.000003287 -0.000037964 11 1 0.000010177 -0.000003287 -0.000037971 12 1 -0.000001794 -0.000001771 -0.000003957 13 1 -0.000006607 -0.000034866 0.000026713 14 1 -0.000007993 -0.000007253 0.000063184 15 16 0.000089460 0.000000008 0.000049890 16 8 -0.000439413 -0.000000010 -0.000310390 17 8 0.000542063 -0.000000012 -0.000225374 18 1 -0.000006607 0.000034866 0.000026704 19 1 -0.000007992 0.000007264 0.000063183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542063 RMS 0.000139599 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 = 0.032100386 at pt 143 Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.29453 # 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 -0.739376 0.709773 -0.135752 2 6 0 -0.739372 -0.709784 -0.135717 3 6 0 -1.943600 -1.409232 -0.167174 4 6 0 -3.152023 -0.697856 -0.194181 5 6 0 -3.152028 0.697828 -0.194215 6 6 0 -1.943608 1.409212 -0.167243 7 6 0 0.606974 1.347388 -0.078681 8 6 0 0.606982 -1.347388 -0.078615 9 1 0 -1.949126 -2.497628 -0.166744 10 1 0 -4.095378 -1.242459 -0.213524 11 1 0 -4.095385 1.242424 -0.213585 12 1 0 -1.949141 2.497609 -0.166867 13 1 0 0.669652 2.101310 0.733033 14 1 0 0.824628 -1.924752 -1.001141 15 16 0 1.745252 0.000009 0.160227 16 8 0 2.723427 -0.000014 -0.905583 17 8 0 2.205951 0.000044 1.530984 18 1 0 0.669665 -2.101270 0.733135 19 1 0 0.824616 1.924709 -1.001234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419557 0.000000 3 C 2.437483 1.392976 0.000000 4 C 2.793868 2.413389 1.402523 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392976 2.437483 2.818444 2.429142 1.402523 7 C 1.490794 2.459239 3.756622 4.280937 3.816460 8 C 2.459239 1.490794 2.552868 3.816460 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398908 2.158729 1.089442 2.157544 11 H 3.398908 3.883298 3.415203 2.157544 1.089442 12 H 2.158901 3.428102 3.906844 3.414479 2.164924 13 H 2.162526 3.262257 4.468037 4.827034 4.175498 14 H 3.183666 2.161296 2.936724 4.239129 4.831443 15 S 2.600913 2.600913 3.962421 4.959428 4.959428 16 O 3.617657 3.617657 4.930749 5.959362 5.959362 17 O 3.457843 3.457842 4.699848 5.671961 5.671962 18 H 3.262257 2.162526 2.849320 4.175498 4.827034 19 H 2.161296 3.183667 4.412917 4.831443 4.239129 6 7 8 9 10 6 C 0.000000 7 C 2.552868 0.000000 8 C 3.756622 2.694777 0.000000 9 H 3.906844 4.617960 2.804373 0.000000 10 H 3.415203 5.370065 4.705465 2.486772 0.000000 11 H 2.158729 4.705465 5.370065 4.312379 2.484883 12 H 1.088411 2.804373 4.617960 4.995237 4.312379 13 H 2.849320 1.109597 3.543475 5.368224 5.897650 14 H 4.412917 3.406642 1.109852 2.952645 5.029147 15 S 3.962421 1.779940 1.779940 4.471413 5.983007 16 O 4.930749 2.641711 2.641711 5.349459 6.965538 17 O 4.699848 2.638766 2.638766 5.136664 6.655364 18 H 4.468038 3.543476 1.109597 2.797311 4.933493 19 H 2.936724 1.109852 3.406642 5.286500 5.904048 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 4.933493 2.797311 0.000000 14 H 5.904048 5.286500 4.386405 0.000000 15 S 5.983007 4.471413 2.429091 2.429204 0.000000 16 O 6.965538 5.349459 3.364315 2.705400 1.446644 17 O 6.655364 5.136664 2.722546 3.467643 1.446105 18 H 5.897650 5.368224 4.202580 1.750109 2.429091 19 H 5.029147 2.952645 1.750110 3.849461 2.429204 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 3.364315 2.722546 0.000000 19 H 2.705400 3.467643 4.386405 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252324 0.6778962 0.6019955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0704456649 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101293338764 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-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 -0.000032514 0.000011197 0.000152067 2 6 -0.000032514 -0.000011187 0.000152073 3 6 -0.000019320 0.000019546 -0.000040990 4 6 0.000001360 -0.000008728 -0.000246687 5 6 0.000001360 0.000008717 -0.000246667 6 6 -0.000019317 -0.000019547 -0.000040991 7 6 -0.000023999 0.000017234 0.000313867 8 6 -0.000023998 -0.000017216 0.000313867 9 1 -0.000001481 0.000001750 -0.000003602 10 1 0.000010636 0.000003273 -0.000034423 11 1 0.000010638 -0.000003275 -0.000034417 12 1 -0.000001480 -0.000001751 -0.000003596 13 1 -0.000006025 -0.000033743 0.000022280 14 1 -0.000007640 -0.000004882 0.000059863 15 16 0.000081322 -0.000000008 0.000045623 16 8 -0.000410574 -0.000000006 -0.000272803 17 8 0.000487214 0.000000006 -0.000217611 18 1 -0.000006025 0.000033746 0.000022286 19 1 -0.000007641 0.000004876 0.000059863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487214 RMS 0.000127311 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 = 0.035382742 at pt 143 Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.53883 # 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 -0.740182 0.709740 -0.129687 2 6 0 -0.740178 -0.709751 -0.129652 3 6 0 -1.944240 -1.409188 -0.168809 4 6 0 -3.152452 -0.697866 -0.203992 5 6 0 -3.152456 0.697837 -0.204026 6 6 0 -1.944248 1.409168 -0.168877 7 6 0 0.605643 1.347763 -0.066207 8 6 0 0.605651 -1.347762 -0.066141 9 1 0 -1.949733 -2.497587 -0.168468 10 1 0 -4.095649 -1.242469 -0.229884 11 1 0 -4.095656 1.242433 -0.229944 12 1 0 -1.949748 2.497567 -0.168589 13 1 0 0.667134 2.094263 0.752503 14 1 0 0.823071 -1.933897 -0.983214 15 16 0 1.745806 0.000009 0.160778 16 8 0 2.712605 -0.000014 -0.915369 17 8 0 2.221099 0.000044 1.526592 18 1 0 0.667146 -2.094223 0.752605 19 1 0 0.823060 1.933854 -0.983309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393022 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 1.393022 2.437446 2.818355 2.429111 1.402495 7 C 1.490754 2.459395 3.756754 4.280988 3.816373 8 C 2.459395 1.490754 2.552696 3.816373 4.280988 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398973 2.158723 1.089441 2.157561 11 H 3.398973 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906759 3.414461 2.164900 13 H 2.162337 3.259022 4.465675 4.827018 4.177824 14 H 3.187647 2.161215 2.931994 4.235534 4.830940 15 S 2.601581 2.601581 3.963698 4.961151 4.961151 16 O 3.611480 3.611480 4.922330 5.949113 5.949114 17 O 3.466427 3.466427 4.712787 5.688326 5.688326 18 H 3.259021 2.162337 2.852650 4.177824 4.827018 19 H 2.161215 3.187646 4.415573 4.830939 4.235534 6 7 8 9 10 6 C 0.000000 7 C 2.552696 0.000000 8 C 3.756754 2.695525 0.000000 9 H 3.906759 4.618130 2.804025 0.000000 10 H 3.415175 5.370124 4.705328 2.486774 0.000000 11 H 2.158723 4.705328 5.370124 4.312368 2.484902 12 H 1.088414 2.804025 4.618130 4.995155 4.312368 13 H 2.852650 1.109653 3.538573 5.364818 5.897708 14 H 4.415573 3.414303 1.109887 2.944487 5.023882 15 S 3.963698 1.779869 1.779869 4.472516 5.984894 16 O 4.922330 2.641376 2.641376 5.341642 6.954560 17 O 4.712787 2.638760 2.638760 5.148517 6.673106 18 H 4.465675 3.538573 1.109653 2.803415 4.937102 19 H 2.931994 1.109887 3.414303 5.290559 5.903420 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 4.937102 2.803415 0.000000 14 H 5.903420 5.290560 4.388976 0.000000 15 S 5.984894 4.472516 2.428904 2.429023 0.000000 16 O 6.954560 5.341642 3.369236 2.704597 1.446649 17 O 6.673106 5.148517 2.720253 3.463198 1.446150 18 H 5.897708 5.364818 4.188486 1.750168 2.428904 19 H 5.023882 2.944488 1.750168 3.867751 2.429023 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 3.369236 2.720253 0.000000 19 H 2.704597 3.463198 4.388976 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256276 0.6775250 0.6016351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0488949962 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101356388025 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.19D-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 -0.000029873 0.000011407 0.000136985 2 6 -0.000029873 -0.000011402 0.000136981 3 6 -0.000015769 0.000019305 -0.000037080 4 6 0.000005705 -0.000008644 -0.000222300 5 6 0.000005705 0.000008633 -0.000222320 6 6 -0.000015771 -0.000019307 -0.000037080 7 6 -0.000020444 0.000015471 0.000284076 8 6 -0.000020444 -0.000015459 0.000284078 9 1 -0.000001201 0.000001731 -0.000003252 10 1 0.000011026 0.000003260 -0.000030932 11 1 0.000011024 -0.000003261 -0.000030937 12 1 -0.000001201 -0.000001731 -0.000003257 13 1 -0.000005453 -0.000032564 0.000017917 14 1 -0.000007303 -0.000002539 0.000056506 15 16 0.000073917 0.000000013 0.000041437 16 8 -0.000380886 -0.000000010 -0.000236366 17 8 0.000433595 -0.000000015 -0.000208870 18 1 -0.000005453 0.000032563 0.000017908 19 1 -0.000007302 0.000002551 0.000056506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433595 RMS 0.000115214 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 = 0.039272862 at pt 143 Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 19.78313 # 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 -0.740966 0.709711 -0.123632 2 6 0 -0.740962 -0.709721 -0.123598 3 6 0 -1.944803 -1.409148 -0.170445 4 6 0 -3.152749 -0.697875 -0.213789 5 6 0 -3.152753 0.697846 -0.213823 6 6 0 -1.944811 1.409128 -0.170514 7 6 0 0.604324 1.348102 -0.053710 8 6 0 0.604332 -1.348101 -0.053644 9 1 0 -1.950266 -2.497550 -0.170191 10 1 0 -4.095743 -1.242478 -0.246214 11 1 0 -4.095750 1.242441 -0.246275 12 1 0 -1.950281 2.497530 -0.170313 13 1 0 0.664631 2.087085 0.771951 14 1 0 0.821540 -1.942977 -0.965159 15 16 0 1.746301 0.000009 0.161325 16 8 0 2.701607 -0.000014 -0.925040 17 8 0 2.236140 0.000044 1.522038 18 1 0 0.664644 -2.087044 0.772052 19 1 0 0.821529 1.942936 -0.965253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419432 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402469 0.000000 5 C 2.413502 2.793944 2.429083 1.395721 0.000000 6 C 1.393063 2.437412 2.818275 2.429083 1.402469 7 C 1.490717 2.459536 3.756874 4.281033 3.816294 8 C 2.459536 1.490717 2.552540 3.816294 4.281033 9 H 3.427987 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 3.427987 3.906681 3.414445 2.164878 13 H 2.162159 3.255737 4.463283 4.827015 4.180210 14 H 3.191605 2.161147 2.927319 4.231998 4.830471 15 S 2.602186 2.602186 3.964851 4.962705 4.962705 16 O 3.605173 3.605173 4.913674 5.938549 5.938549 17 O 3.474913 3.474912 4.725527 5.704411 5.704411 18 H 3.255737 2.162159 2.856056 4.180210 4.827015 19 H 2.161147 3.191606 4.418232 4.830472 4.231998 6 7 8 9 10 6 C 0.000000 7 C 2.552540 0.000000 8 C 3.756874 2.696204 0.000000 9 H 3.906681 4.618283 2.803710 0.000000 10 H 3.415150 5.370176 4.705204 2.486776 0.000000 11 H 2.158718 4.705204 5.370176 4.312357 2.484919 12 H 1.088416 2.803710 4.618283 4.995080 4.312357 13 H 2.856056 1.109706 3.533518 5.361361 5.897780 14 H 4.418231 3.421860 1.109917 2.936398 5.018690 15 S 3.964851 1.779805 1.779805 4.473512 5.986596 16 O 4.913674 2.641066 2.641066 5.333611 6.943233 17 O 4.725527 2.638762 2.638762 5.160195 6.690539 18 H 4.463284 3.533518 1.109706 2.809642 4.940793 19 H 2.927319 1.109917 3.421860 5.294609 5.902832 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 4.940793 2.809643 0.000000 14 H 5.902832 5.294608 4.391306 0.000000 15 S 5.986596 4.473512 2.428736 2.428857 0.000000 16 O 6.943233 5.333611 3.374172 2.703954 1.446651 17 O 6.690539 5.160195 2.718090 3.458695 1.446195 18 H 5.897780 5.361362 4.174129 1.750221 2.428736 19 H 5.018690 2.936398 1.750221 3.885913 2.428857 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 3.374171 2.718090 0.000000 19 H 2.703954 3.458695 4.391307 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259818 0.6771901 0.6013099 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0294432211 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101413054157 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 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 -0.000027366 0.000011610 0.000122131 2 6 -0.000027365 -0.000011603 0.000122134 3 6 -0.000012605 0.000019090 -0.000033182 4 6 0.000009407 -0.000008568 -0.000198301 5 6 0.000009407 0.000008560 -0.000198283 6 6 -0.000012603 -0.000019091 -0.000033181 7 6 -0.000016980 0.000013867 0.000254477 8 6 -0.000016980 -0.000013853 0.000254475 9 1 -0.000000953 0.000001714 -0.000002905 10 1 0.000011343 0.000003250 -0.000027504 11 1 0.000011345 -0.000003252 -0.000027500 12 1 -0.000000952 -0.000001714 -0.000002901 13 1 -0.000004886 -0.000031323 0.000013594 14 1 -0.000006976 -0.000000259 0.000053112 15 16 0.000067281 -0.000000010 0.000037322 16 8 -0.000350400 -0.000000002 -0.000200988 17 8 0.000381148 0.000000006 -0.000199214 18 1 -0.000004887 0.000031325 0.000013600 19 1 -0.000006978 0.000000253 0.000053112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381148 RMS 0.000103303 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 = 0.043985803 at pt 143 Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.02744 # 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 -0.741727 0.709684 -0.117586 2 6 0 -0.741723 -0.709694 -0.117552 3 6 0 -1.945289 -1.409112 -0.172083 4 6 0 -3.152914 -0.697883 -0.223572 5 6 0 -3.152918 0.697853 -0.223606 6 6 0 -1.945298 1.409092 -0.172152 7 6 0 0.603018 1.348407 -0.041192 8 6 0 0.603026 -1.348405 -0.041126 9 1 0 -1.950724 -2.497517 -0.171915 10 1 0 -4.095661 -1.242485 -0.262519 11 1 0 -4.095668 1.242448 -0.262579 12 1 0 -1.950739 2.497497 -0.172036 13 1 0 0.662147 2.079777 0.791369 14 1 0 0.820033 -1.951990 -0.946976 15 16 0 1.746737 0.000009 0.161868 16 8 0 2.690434 -0.000015 -0.934595 17 8 0 2.251071 0.000044 1.517322 18 1 0 0.662159 -2.079734 0.791471 19 1 0 0.820021 1.951948 -0.947072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437381 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437381 2.818203 2.429058 1.402446 7 C 1.490684 2.459662 3.756981 4.281073 3.816222 8 C 2.459662 1.490684 2.552399 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399086 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906612 3.414430 2.164858 13 H 2.161993 3.252405 4.460864 4.827027 4.182656 14 H 3.195542 2.161093 2.922701 4.228523 4.830039 15 S 2.602727 2.602727 3.965880 4.964091 4.964091 16 O 3.598736 3.598736 4.904784 5.927671 5.927671 17 O 3.483297 3.483297 4.738064 5.720216 5.720216 18 H 3.252405 2.161993 2.859538 4.182656 4.827027 19 H 2.161093 3.195542 4.420890 4.830038 4.228523 6 7 8 9 10 6 C 0.000000 7 C 2.552399 0.000000 8 C 3.756981 2.696812 0.000000 9 H 3.906612 4.618421 2.803426 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803426 4.618421 4.995013 4.312348 13 H 2.859538 1.109755 3.528311 5.357857 5.897868 14 H 4.420891 3.429308 1.109942 2.928381 5.013574 15 S 3.965880 1.779748 1.779748 4.474401 5.988114 16 O 4.904784 2.640780 2.640780 5.325368 6.931558 17 O 4.738064 2.638774 2.638774 5.171693 6.707661 18 H 4.460864 3.528311 1.109755 2.815992 4.944566 19 H 2.922701 1.109942 3.429308 5.298644 5.902283 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 4.944566 2.815992 0.000000 14 H 5.902284 5.298645 4.393394 0.000000 15 S 5.988114 4.474401 2.428589 2.428706 0.000000 16 O 6.931558 5.325368 3.379117 2.703471 1.446649 17 O 6.707661 5.171693 2.716060 3.454138 1.446239 18 H 5.897867 5.357857 4.159512 1.750269 2.428589 19 H 5.013574 2.928381 1.750269 3.903937 2.428706 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 3.379117 2.716059 0.000000 19 H 2.703471 3.454138 4.393394 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262959 0.6768915 0.6010200 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0120887833 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463407772 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=1.33D-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 -0.000024989 0.000011784 0.000107506 2 6 -0.000024990 -0.000011781 0.000107509 3 6 -0.000009817 0.000018895 -0.000029301 4 6 0.000012483 -0.000008496 -0.000174579 5 6 0.000012482 0.000008486 -0.000174595 6 6 -0.000009819 -0.000018896 -0.000029303 7 6 -0.000013601 0.000012416 0.000225042 8 6 -0.000013603 -0.000012407 0.000225046 9 1 -0.000000734 0.000001699 -0.000002556 10 1 0.000011596 0.000003240 -0.000024116 11 1 0.000011595 -0.000003241 -0.000024118 12 1 -0.000000735 -0.000001699 -0.000002559 13 1 -0.000004331 -0.000030025 0.000009340 14 1 -0.000006665 0.000001991 0.000049680 15 16 0.000061427 0.000000011 0.000033287 16 8 -0.000319123 -0.000000009 -0.000166635 17 8 0.000329818 -0.000000012 -0.000188656 18 1 -0.000004329 0.000030024 0.000009331 19 1 -0.000006663 -0.000001981 0.000049680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329818 RMS 0.000091578 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 = 0.049813783 at pt 143 Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.27174 # 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 -0.742465 0.709661 -0.111547 2 6 0 -0.742461 -0.709671 -0.111513 3 6 0 -1.945698 -1.409080 -0.173720 4 6 0 -3.152948 -0.697890 -0.233342 5 6 0 -3.152952 0.697860 -0.233376 6 6 0 -1.945707 1.409060 -0.173789 7 6 0 0.601723 1.348675 -0.028654 8 6 0 0.601731 -1.348673 -0.028588 9 1 0 -1.951107 -2.497487 -0.173636 10 1 0 -4.095403 -1.242493 -0.278797 11 1 0 -4.095410 1.242455 -0.278858 12 1 0 -1.951122 2.497467 -0.173759 13 1 0 0.659682 2.072341 0.810752 14 1 0 0.818550 -1.960928 -0.928673 15 16 0 1.747115 0.000009 0.162406 16 8 0 2.679087 -0.000015 -0.944032 17 8 0 2.265890 0.000043 1.512445 18 1 0 0.659695 -2.072298 0.810853 19 1 0 0.818538 1.960887 -0.928768 --------------------------------------------------------------------- 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 2.818140 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552275 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399133 2.158709 1.089440 2.157601 11 H 3.399133 3.883435 3.415106 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161840 3.249026 4.458418 4.827056 4.185163 14 H 3.199454 2.161053 2.918142 4.225109 4.829639 15 S 2.603203 2.603203 3.966785 4.965310 4.965310 16 O 3.592171 3.592171 4.895660 5.916481 5.916481 17 O 3.491577 3.491577 4.750396 5.735738 5.735738 18 H 3.249026 2.161840 2.863096 4.185163 4.827056 19 H 2.161053 3.199454 4.423548 4.829640 4.225109 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697348 0.000000 9 H 3.906551 4.618542 2.803176 0.000000 10 H 3.415106 5.370262 4.704992 2.486780 0.000000 11 H 2.158709 4.704992 5.370262 4.312340 2.484947 12 H 1.088421 2.803176 4.618542 4.994954 4.312340 13 H 2.863096 1.109799 3.522952 5.354304 5.897972 14 H 4.423548 3.436644 1.109963 2.920441 5.008534 15 S 3.966785 1.779698 1.779698 4.475183 5.989448 16 O 4.895660 2.640516 2.640516 5.316914 6.919538 17 O 4.750396 2.638796 2.638796 5.183010 6.724470 18 H 4.458418 3.522952 1.109799 2.822462 4.948421 19 H 2.918142 1.109963 3.436644 5.302666 5.901773 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 4.948421 2.822462 0.000000 14 H 5.901772 5.302665 4.395236 0.000000 15 S 5.989448 4.475183 2.428461 2.428572 0.000000 16 O 6.919538 5.316914 3.384069 2.703149 1.446644 17 O 6.724470 5.183011 2.714165 3.449530 1.446282 18 H 5.897973 5.354305 4.144639 1.750311 2.428461 19 H 5.008534 2.920441 1.750311 3.921815 2.428572 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 3.384069 2.714165 0.000000 19 H 2.703149 3.449530 4.395236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265706 0.6766291 0.6007652 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9968334419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507512153 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=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022755 0.000011965 0.000093086 2 6 -0.000022754 -0.000011958 0.000093084 3 6 -0.000007391 0.000018723 -0.000025445 4 6 0.000014930 -0.000008418 -0.000151177 5 6 0.000014929 0.000008411 -0.000151163 6 6 -0.000007388 -0.000018724 -0.000025437 7 6 -0.000010319 0.000011147 0.000195753 8 6 -0.000010317 -0.000011136 0.000195753 9 1 -0.000000545 0.000001686 -0.000002225 10 1 0.000011783 0.000003232 -0.000020771 11 1 0.000011785 -0.000003233 -0.000020769 12 1 -0.000000544 -0.000001686 -0.000002222 13 1 -0.000003784 -0.000028667 0.000005128 14 1 -0.000006355 0.000004179 0.000046209 15 16 0.000056248 -0.000000011 0.000029244 16 8 -0.000287001 0.000000000 -0.000133320 17 8 0.000279620 0.000000007 -0.000177067 18 1 -0.000003786 0.000028668 0.000005133 19 1 -0.000006356 -0.000004184 0.000046208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287001 RMS 0.000080037 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 = 0.057212781 at pt 143 Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.51604 # 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 -0.743181 0.709641 -0.105515 2 6 0 -0.743177 -0.709650 -0.105480 3 6 0 -1.946030 -1.409053 -0.175357 4 6 0 -3.152851 -0.697896 -0.243098 5 6 0 -3.152855 0.697866 -0.243132 6 6 0 -1.946038 1.409033 -0.175426 7 6 0 0.600442 1.348908 -0.016100 8 6 0 0.600450 -1.348905 -0.016034 9 1 0 -1.951415 -2.497462 -0.175358 10 1 0 -4.094969 -1.242499 -0.295052 11 1 0 -4.094977 1.242460 -0.295112 12 1 0 -1.951430 2.497442 -0.175479 13 1 0 0.657240 2.064780 0.830094 14 1 0 0.817089 -1.969789 -0.910251 15 16 0 1.747435 0.000009 0.162940 16 8 0 2.667569 -0.000015 -0.953350 17 8 0 2.280594 0.000044 1.507407 18 1 0 0.657252 -2.064736 0.830195 19 1 0 0.817077 1.969749 -0.910348 --------------------------------------------------------------------- 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 2.818085 2.429017 1.402408 7 C 1.490631 2.459870 3.757157 4.281138 3.816102 8 C 2.459870 1.490631 2.552168 3.816102 4.281138 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 3.906498 3.414406 2.164826 13 H 2.161700 3.245602 4.455947 4.827102 4.187731 14 H 3.203340 2.161026 2.913644 4.221756 4.829274 15 S 2.603615 2.603615 3.967566 4.966360 4.966360 16 O 3.585478 3.585478 4.886303 5.904980 5.904980 17 O 3.499752 3.499752 4.762521 5.750975 5.750975 18 H 3.245602 2.161700 2.866729 4.187731 4.827102 19 H 2.161026 3.203339 4.426203 4.829273 4.221756 6 7 8 9 10 6 C 0.000000 7 C 2.552168 0.000000 8 C 3.757157 2.697813 0.000000 9 H 3.906498 4.618647 2.802960 0.000000 10 H 3.415089 5.370297 4.704905 2.486782 0.000000 11 H 2.158705 4.704905 5.370297 4.312332 2.484959 12 H 1.088422 2.802960 4.618647 4.994903 4.312332 13 H 2.866729 1.109840 3.517443 5.350707 5.898096 14 H 4.426203 3.443862 1.109980 2.912580 5.003573 15 S 3.967566 1.779656 1.779656 4.475857 5.990598 16 O 4.886303 2.640274 2.640274 5.308251 6.907174 17 O 4.762520 2.638829 2.638829 5.194144 6.740963 18 H 4.455947 3.517443 1.109840 2.829052 4.952359 19 H 2.913644 1.109980 3.443862 5.306669 5.901298 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 4.952359 2.829051 0.000000 14 H 5.901299 5.306669 4.396829 0.000000 15 S 5.990598 4.475857 2.428353 2.428453 0.000000 16 O 6.907174 5.308251 3.389024 2.702987 1.446635 17 O 6.740963 5.194144 2.712411 3.444874 1.446323 18 H 5.898096 5.350707 4.129516 1.750348 2.428353 19 H 5.003573 2.912581 1.750348 3.939537 2.428453 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.389024 2.712411 0.000000 19 H 2.702987 3.444874 4.396828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268063 0.6764028 0.6005455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836709120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545423023 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 -0.000020633 0.000012092 0.000078822 2 6 -0.000020634 -0.000012092 0.000078822 3 6 -0.000005351 0.000018575 -0.000021594 4 6 0.000016785 -0.000008371 -0.000128002 5 6 0.000016786 0.000008364 -0.000128016 6 6 -0.000005355 -0.000018575 -0.000021603 7 6 -0.000007102 0.000010024 0.000166598 8 6 -0.000007104 -0.000010016 0.000166601 9 1 -0.000000384 0.000001674 -0.000001885 10 1 0.000011907 0.000003224 -0.000017465 11 1 0.000011905 -0.000003225 -0.000017466 12 1 -0.000000386 -0.000001674 -0.000001886 13 1 -0.000003248 -0.000027255 0.000000981 14 1 -0.000006061 0.000006332 0.000042694 15 16 0.000051853 0.000000013 0.000025359 16 8 -0.000254085 -0.000000008 -0.000100951 17 8 0.000230413 -0.000000014 -0.000164679 18 1 -0.000003247 0.000027253 0.000000972 19 1 -0.000006061 -0.000006322 0.000042696 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254085 RMS 0.000068706 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 = 0.066968845 at pt 286 Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 20.76034 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001426 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 -0.697457 0.732710 -0.667259 2 6 0 -0.697454 -0.732736 -0.667236 3 6 0 -1.846392 -1.414268 -0.077464 4 6 0 -2.895994 -0.725184 0.426648 5 6 0 -2.896029 0.725172 0.426563 6 6 0 -1.846451 1.414250 -0.077605 7 6 0 0.429330 1.421891 -1.023450 8 6 0 0.429296 -1.421913 -1.023532 9 1 0 -1.828346 -2.504146 -0.077707 10 1 0 -3.763582 -1.231423 0.848746 11 1 0 -3.763655 1.231417 0.848577 12 1 0 -1.828466 2.504130 -0.077987 13 1 0 0.543826 2.475884 -0.798178 14 1 0 1.142236 -1.089337 -1.772434 15 16 0 1.775484 0.000006 0.359233 16 8 0 3.084204 -0.000041 -0.202311 17 8 0 1.377267 0.000088 1.724191 18 1 0 0.543837 -2.475906 -0.798288 19 1 0 1.142336 1.089362 -1.772317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465446 0.000000 3 C 2.505479 1.460265 0.000000 4 C 2.855810 2.455650 1.353007 0.000000 5 C 2.455651 2.855805 2.435772 1.450356 0.000000 6 C 1.460265 2.505476 2.828518 2.435773 1.353007 7 C 1.368025 2.457428 3.757339 4.215507 3.694045 8 C 2.457419 1.368020 2.464520 3.694050 4.215512 9 H 3.479040 2.182740 1.090028 2.135170 3.438420 10 H 3.944263 3.456592 2.137034 1.089566 2.181548 11 H 3.456593 3.944258 3.396042 2.181547 1.089566 12 H 2.182739 3.479038 3.918439 3.438422 2.135171 13 H 2.143964 3.442843 4.622321 4.855862 4.049394 14 H 2.815269 2.175566 3.451145 4.612577 4.943239 15 S 2.775965 2.775964 3.912654 4.727912 4.727942 16 O 3.879956 3.879940 5.130925 6.056747 6.056781 17 O 3.249653 3.249680 3.954534 4.524422 4.524449 18 H 3.442847 2.143973 2.712906 4.049436 4.855908 19 H 2.175590 2.815328 4.251256 4.943291 4.612602 6 7 8 9 10 6 C 0.000000 7 C 2.464521 0.000000 8 C 3.757343 2.843805 0.000000 9 H 3.918438 4.626586 2.676333 0.000000 10 H 3.396042 5.303368 4.595861 2.494650 0.000000 11 H 2.137034 4.595856 5.303376 4.307883 2.462840 12 H 1.090029 2.676338 4.626593 5.008276 4.307884 13 H 2.712880 1.083862 3.905986 5.563001 5.916946 14 H 4.251193 2.715783 1.086160 3.701100 5.563975 15 S 3.912713 2.397019 2.397106 4.410134 5.695375 16 O 5.130996 3.121621 3.121643 5.515361 7.036561 17 O 3.954577 3.235683 3.235849 4.449042 5.358297 18 H 4.622356 3.905974 1.083861 2.479372 4.776538 19 H 3.451151 1.086164 2.715807 4.960842 6.026943 11 12 13 14 15 11 H 0.000000 12 H 2.494650 0.000000 13 H 4.776494 2.479364 0.000000 14 H 6.026887 4.960769 3.744071 0.000000 15 S 5.695428 4.410245 2.997758 2.476222 0.000000 16 O 7.036620 5.515492 3.597052 2.724535 1.424106 17 O 5.358353 4.449135 3.631327 3.669942 1.421861 18 H 5.917000 5.563040 4.951790 1.797113 2.997824 19 H 5.563992 3.701079 1.797110 2.178699 2.476101 16 17 18 19 16 O 0.000000 17 O 2.573916 0.000000 18 H 3.597020 3.631535 0.000000 19 H 2.724439 3.669779 3.744071 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9899737 0.6992478 0.6531658 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4182523406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= 0.014230 0.000000 -0.026967 Rot= 0.999997 0.000000 -0.002401 -0.000001 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376957441716E-02 A.U. after 20 cycles NFock= 19 Conv=0.70D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=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=8.26D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=6.72D-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=2.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169247 0.000125459 -0.000139951 2 6 -0.000169718 -0.000124497 -0.000142376 3 6 0.000015707 -0.000134730 0.000076271 4 6 -0.000062380 0.000030198 0.000117695 5 6 -0.000063849 -0.000030384 0.000117258 6 6 0.000016827 0.000135619 0.000076267 7 6 -0.001466859 0.001539250 -0.002358605 8 6 -0.001465505 -0.001539121 -0.002354691 9 1 -0.000014324 -0.000010903 0.000024628 10 1 -0.000000659 0.000009405 0.000013741 11 1 -0.000000488 -0.000009409 0.000013741 12 1 -0.000014084 0.000010442 0.000025489 13 1 -0.000260270 0.000147559 -0.000378731 14 1 -0.000085285 -0.000107428 0.000229256 15 16 0.003901933 -0.000001807 0.004249494 16 8 0.000434341 0.000000372 -0.000401906 17 8 -0.000246492 -0.000000632 0.000982555 18 1 -0.000260701 -0.000147139 -0.000378454 19 1 -0.000088947 0.000107746 0.000228319 ------------------------------------------------------------------- Cartesian Forces: Max 0.004249494 RMS 0.000987916 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 = 0.000004780 at pt 18 Maximum DWI gradient std dev = 0.056363562 at pt 20 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 0.24424 # 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 -0.696150 0.734859 -0.668829 2 6 0 -0.696145 -0.734881 -0.668813 3 6 0 -1.847387 -1.414805 -0.076444 4 6 0 -2.895814 -0.725962 0.427101 5 6 0 -2.895852 0.725950 0.427016 6 6 0 -1.847444 1.414790 -0.076572 7 6 0 0.417838 1.430172 -1.036511 8 6 0 0.417816 -1.430191 -1.036567 9 1 0 -1.829206 -2.504778 -0.076306 10 1 0 -3.763814 -1.231077 0.849729 11 1 0 -3.763891 1.231070 0.849559 12 1 0 -1.829317 2.504764 -0.076553 13 1 0 0.527351 2.486665 -0.821364 14 1 0 1.147585 -1.088699 -1.764293 15 16 0 1.783982 0.000004 0.368503 16 8 0 3.086229 -0.000039 -0.204012 17 8 0 1.376294 0.000084 1.728677 18 1 0 0.527350 -2.486686 -0.821446 19 1 0 1.147626 1.088710 -1.764231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469740 0.000000 3 C 2.509447 1.462380 0.000000 4 C 2.858948 2.457570 1.351762 0.000000 5 C 2.457569 2.858947 2.436305 1.451913 0.000000 6 C 1.462379 2.509447 2.829594 2.436305 1.351762 7 C 1.363678 2.462441 3.761232 4.215609 3.690308 8 C 2.462437 1.363675 2.460329 3.690312 4.215616 9 H 3.482837 2.183444 1.090125 2.134305 3.439284 10 H 3.947339 3.458724 2.136409 1.089578 2.182201 11 H 3.458723 3.947339 3.395750 2.182201 1.089578 12 H 2.183442 3.482837 3.919611 3.439284 2.134305 13 H 2.142206 3.449431 4.627716 4.857746 4.046837 14 H 2.815096 2.173616 3.453265 4.613335 4.944105 15 S 2.786956 2.786954 3.922564 4.736133 4.736166 16 O 3.881047 3.881029 5.134044 6.058887 6.058923 17 O 3.253145 3.253173 3.956323 4.524616 4.524647 18 H 3.449434 2.142209 2.709859 4.046859 4.857777 19 H 2.173620 2.815123 4.252801 4.944125 4.613336 6 7 8 9 10 6 C 0.000000 7 C 2.460329 0.000000 8 C 3.761237 2.860363 0.000000 9 H 3.919610 4.631958 2.669447 0.000000 10 H 3.395750 5.303429 4.591709 2.494506 0.000000 11 H 2.136409 4.591705 5.303438 4.307760 2.462147 12 H 1.090125 2.669451 4.631965 5.009543 4.307759 13 H 2.709850 1.083725 3.924292 5.569828 5.918468 14 H 4.252771 2.721564 1.085710 3.703494 5.565539 15 S 3.922622 2.426066 2.426126 4.418928 5.703085 16 O 5.134113 3.139884 3.139890 5.518291 7.039099 17 O 3.956362 3.257307 3.257444 4.450565 5.358079 18 H 4.627742 3.924286 1.083724 2.471622 4.773203 19 H 3.453254 1.085709 2.721576 4.962235 6.027972 11 12 13 14 15 11 H 0.000000 12 H 2.494506 0.000000 13 H 4.773182 2.471630 0.000000 14 H 6.027948 4.962196 3.749271 0.000000 15 S 5.703143 4.419030 3.029586 2.477720 0.000000 16 O 7.039161 5.518413 3.621143 2.716247 1.422540 17 O 5.358141 4.450642 3.661488 3.665869 1.419959 18 H 5.918506 5.569858 4.973351 1.796670 3.029642 19 H 5.565534 3.703465 1.796669 2.177408 2.477657 16 17 18 19 16 O 0.000000 17 O 2.580536 0.000000 18 H 3.621119 3.661674 0.000000 19 H 2.716218 3.665760 3.749272 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9745772 0.6972169 0.6516865 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1101380790 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000257 0.000000 -0.000269 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318311415327E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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=5.21D-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=4.93D-06 Max=5.13D-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= 37 RMS=5.16D-08 Max=6.19D-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 0.000053593 0.000358826 -0.000337079 2 6 0.000053779 -0.000358246 -0.000337071 3 6 -0.000141763 -0.000159969 0.000195240 4 6 -0.000024092 -0.000084217 0.000163590 5 6 -0.000024190 0.000084187 0.000164149 6 6 -0.000141508 0.000160240 0.000196924 7 6 -0.002755069 0.002281097 -0.003674641 8 6 -0.002753368 -0.002280754 -0.003672118 9 1 -0.000020853 -0.000013883 0.000035716 10 1 -0.000002419 0.000010689 0.000024714 11 1 -0.000002450 -0.000010726 0.000024751 12 1 -0.000020803 0.000013904 0.000035948 13 1 -0.000407487 0.000216807 -0.000587160 14 1 -0.000010997 -0.000081576 0.000244643 15 16 0.006241214 -0.000000757 0.006821102 16 8 0.000711563 0.000000242 -0.000607183 17 8 -0.000336987 -0.000000442 0.001651159 18 1 -0.000407424 -0.000216689 -0.000586815 19 1 -0.000010740 0.000081268 0.000244132 ------------------------------------------------------------------- Cartesian Forces: Max 0.006821102 RMS 0.001588003 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 = 0.000003102 at pt 14 Maximum DWI gradient std dev = 0.030341863 at pt 12 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24422 NET REACTION COORDINATE UP TO THIS POINT = 0.48846 # 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 -0.695184 0.736679 -0.670330 2 6 0 -0.695178 -0.736700 -0.670314 3 6 0 -1.848308 -1.415252 -0.075559 4 6 0 -2.895712 -0.726590 0.427635 5 6 0 -2.895750 0.726578 0.427553 6 6 0 -1.848364 1.415237 -0.075682 7 6 0 0.406682 1.438077 -1.049726 8 6 0 0.406664 -1.438094 -1.049774 9 1 0 -1.830007 -2.505303 -0.074851 10 1 0 -3.763950 -1.230762 0.850911 11 1 0 -3.764028 1.230753 0.850743 12 1 0 -1.830115 2.505289 -0.075089 13 1 0 0.509935 2.497297 -0.845922 14 1 0 1.151643 -1.088977 -1.757621 15 16 0 1.792557 0.000003 0.377911 16 8 0 3.088248 -0.000039 -0.205645 17 8 0 1.375450 0.000083 1.733365 18 1 0 0.509935 -2.497316 -0.845990 19 1 0 1.151682 1.088983 -1.757562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473379 0.000000 3 C 2.512818 1.464198 0.000000 4 C 2.861644 2.459257 1.350746 0.000000 5 C 2.459256 2.861644 2.436738 1.453168 0.000000 6 C 1.464196 2.512819 2.830489 2.436738 1.350746 7 C 1.360150 2.467327 3.765032 4.215944 3.687091 8 C 2.467324 1.360147 2.456525 3.687094 4.215950 9 H 3.486096 2.184118 1.090205 2.133551 3.439952 10 H 3.949978 3.460576 2.135900 1.089583 2.182701 11 H 3.460575 3.949978 3.395492 2.182701 1.089583 12 H 2.184116 3.486096 3.920584 3.439952 2.133551 13 H 2.140775 3.455701 4.632797 4.859405 4.044239 14 H 2.815314 2.171885 3.454778 4.613865 4.944958 15 S 2.798277 2.798273 3.932490 4.744499 4.744533 16 O 3.882402 3.882383 5.137055 6.061081 6.061117 17 O 3.256969 3.256996 3.958282 4.525020 4.525051 18 H 3.455704 2.140778 2.706610 4.044258 4.859433 19 H 2.171890 2.815336 4.254441 4.944976 4.613867 6 7 8 9 10 6 C 0.000000 7 C 2.456525 0.000000 8 C 3.765038 2.876171 0.000000 9 H 3.920583 4.637176 2.663101 0.000000 10 H 3.395491 5.303706 4.587986 2.494319 0.000000 11 H 2.135900 4.587983 5.303714 4.307584 2.461516 12 H 1.090205 2.663103 4.637183 5.010593 4.307584 13 H 2.706602 1.083579 3.942020 5.576368 5.919777 14 H 4.254415 2.728018 1.085322 3.705122 5.566651 15 S 3.932549 2.454965 2.455017 4.427699 5.710804 16 O 5.137123 3.157760 3.157760 5.521113 7.041563 17 O 3.958319 3.279014 3.279141 4.452141 5.357905 18 H 4.632820 3.942015 1.083579 2.463746 4.769667 19 H 3.454770 1.085322 2.728028 4.963958 6.028996 11 12 13 14 15 11 H 0.000000 12 H 2.494319 0.000000 13 H 4.769650 2.463753 0.000000 14 H 6.028975 4.963925 3.755575 0.000000 15 S 5.710863 4.427801 3.062575 2.481359 0.000000 16 O 7.041626 5.521233 3.646141 2.710139 1.421040 17 O 5.357967 4.452215 3.692954 3.663758 1.418179 18 H 5.919811 5.576395 4.994612 1.796184 3.062622 19 H 5.566647 3.705099 1.796184 2.177960 2.481299 16 17 18 19 16 O 0.000000 17 O 2.587167 0.000000 18 H 3.646112 3.693127 0.000000 19 H 2.710111 3.663652 3.755574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9593537 0.6951085 0.6502152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.7982052314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238297833454E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-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= 37 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 0.000080676 0.000411775 -0.000429280 2 6 0.000080940 -0.000411370 -0.000429138 3 6 -0.000208389 -0.000147301 0.000220814 4 6 -0.000027877 -0.000103851 0.000216160 5 6 -0.000027842 0.000103795 0.000216808 6 6 -0.000208208 0.000147495 0.000222101 7 6 -0.003401398 0.002600055 -0.004500364 8 6 -0.003400385 -0.002599673 -0.004497925 9 1 -0.000022966 -0.000012950 0.000043021 10 1 -0.000000802 0.000010497 0.000036393 11 1 -0.000000790 -0.000010526 0.000036484 12 1 -0.000022922 0.000012970 0.000043229 13 1 -0.000514385 0.000252909 -0.000739421 14 1 -0.000007639 -0.000089655 0.000217954 15 16 0.007664622 -0.000000701 0.008433992 16 8 0.000875749 0.000000184 -0.000697245 17 8 -0.000336313 -0.000000342 0.002127578 18 1 -0.000514328 -0.000252868 -0.000739045 19 1 -0.000007744 0.000089556 0.000217882 ------------------------------------------------------------------- Cartesian Forces: Max 0.008433992 RMS 0.001945942 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 = 0.000002226 at pt 67 Maximum DWI gradient std dev = 0.016395341 at pt 24 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 0.73271 # 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 -0.694552 0.738183 -0.671786 2 6 0 -0.694546 -0.738202 -0.671770 3 6 0 -1.849173 -1.415588 -0.074811 4 6 0 -2.895689 -0.727079 0.428265 5 6 0 -2.895727 0.727067 0.428185 6 6 0 -1.849228 1.415574 -0.074931 7 6 0 0.395839 1.445473 -1.063146 8 6 0 0.395824 -1.445490 -1.063187 9 1 0 -1.830746 -2.505700 -0.073380 10 1 0 -3.763983 -1.230493 0.852322 11 1 0 -3.764060 1.230484 0.852158 12 1 0 -1.830853 2.505688 -0.073612 13 1 0 0.491739 2.507562 -0.871773 14 1 0 1.154293 -1.089984 -1.752679 15 16 0 1.801196 0.000002 0.387465 16 8 0 3.090267 -0.000039 -0.207162 17 8 0 1.374800 0.000083 1.738300 18 1 0 0.491742 -2.507578 -0.871829 19 1 0 1.154330 1.089986 -1.752623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476385 0.000000 3 C 2.515602 1.465733 0.000000 4 C 2.863932 2.460738 1.349937 0.000000 5 C 2.460738 2.863933 2.437058 1.454145 0.000000 6 C 1.465732 2.515603 2.831162 2.437057 1.349936 7 C 1.357341 2.471953 3.768628 4.216450 3.684370 8 C 2.471951 1.357340 2.453119 3.684373 4.216456 9 H 3.488811 2.184736 1.090269 2.132897 3.440426 10 H 3.952214 3.462174 2.135494 1.089580 2.183072 11 H 3.462173 3.952214 3.395256 2.183072 1.089580 12 H 2.184735 3.488812 3.921318 3.440426 2.132897 13 H 2.139623 3.461540 4.637469 4.860830 4.041656 14 H 2.815804 2.170327 3.455729 4.614171 4.945756 15 S 2.809926 2.809921 3.942434 4.753004 4.753038 16 O 3.884032 3.884013 5.139977 6.063335 6.063372 17 O 3.261216 3.261241 3.960492 4.525708 4.525739 18 H 3.461542 2.139625 2.703250 4.041672 4.860855 19 H 2.170332 2.815823 4.256052 4.945772 4.614174 6 7 8 9 10 6 C 0.000000 7 C 2.453118 0.000000 8 C 3.768633 2.890963 0.000000 9 H 3.921318 4.642100 2.657326 0.000000 10 H 3.395255 5.304143 4.584691 2.494089 0.000000 11 H 2.135494 4.584688 5.304151 4.307365 2.460977 12 H 1.090269 2.657328 4.642107 5.011388 4.307365 13 H 2.703243 1.083444 3.958845 5.582488 5.920872 14 H 4.256031 2.734822 1.084923 3.706044 5.567334 15 S 3.942493 2.483684 2.483729 4.436432 5.718516 16 O 5.140044 3.175241 3.175237 5.523822 7.043953 17 O 3.960528 3.300851 3.300970 4.453837 5.357832 18 H 4.637490 3.958840 1.083444 2.455906 4.766008 19 H 3.455723 1.084924 2.734829 4.965833 6.029939 11 12 13 14 15 11 H 0.000000 12 H 2.494089 0.000000 13 H 4.765993 2.455912 0.000000 14 H 6.029921 4.965805 3.762619 0.000000 15 S 5.718575 4.436534 3.096484 2.487321 0.000000 16 O 7.044015 5.523941 3.671800 2.706399 1.419607 17 O 5.357893 4.453908 3.725551 3.663851 1.416534 18 H 5.920902 5.582511 5.015140 1.795674 3.096523 19 H 5.567332 3.706024 1.795674 2.179969 2.487263 16 17 18 19 16 O 0.000000 17 O 2.593771 0.000000 18 H 3.671767 3.725712 0.000000 19 H 2.706373 3.663747 3.762617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9443424 0.6929135 0.6487604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4835134923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000342 0.000000 -0.000386 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146519125201E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-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=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-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=6.33D-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= 39 RMS=6.04D-08 Max=7.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.09D-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 0.000048544 0.000397134 -0.000487318 2 6 0.000048796 -0.000396755 -0.000487087 3 6 -0.000241470 -0.000114006 0.000211314 4 6 -0.000040141 -0.000096559 0.000263653 5 6 -0.000040029 0.000096487 0.000264335 6 6 -0.000241329 0.000114152 0.000212351 7 6 -0.003696572 0.002620788 -0.004949287 8 6 -0.003695725 -0.002620422 -0.004947170 9 1 -0.000022652 -0.000010062 0.000046170 10 1 0.000001715 0.000009255 0.000046565 11 1 0.000001740 -0.000009279 0.000046681 12 1 -0.000022617 0.000010074 0.000046347 13 1 -0.000577046 0.000255121 -0.000832269 14 1 -0.000020902 -0.000096556 0.000166558 15 16 0.008396913 -0.000000664 0.009315520 16 8 0.000955985 0.000000155 -0.000691845 17 8 -0.000257257 -0.000000258 0.002440878 18 1 -0.000576982 -0.000255096 -0.000831918 19 1 -0.000020975 0.000096490 0.000166521 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315520 RMS 0.002128280 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001577 at pt 45 Maximum DWI gradient std dev = 0.011102651 at pt 24 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 0.97697 # 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 -0.694224 0.739420 -0.673261 2 6 0 -0.694217 -0.739438 -0.673244 3 6 0 -1.850003 -1.415816 -0.074181 4 6 0 -2.895731 -0.727460 0.428997 5 6 0 -2.895768 0.727447 0.428918 6 6 0 -1.850058 1.415803 -0.074298 7 6 0 0.385247 1.452286 -1.076772 8 6 0 0.385234 -1.452302 -1.076808 9 1 0 -1.831428 -2.505977 -0.071920 10 1 0 -3.763917 -1.230273 0.853962 11 1 0 -3.763993 1.230262 0.853802 12 1 0 -1.831535 2.505965 -0.072147 13 1 0 0.473035 2.517244 -0.898628 14 1 0 1.155682 -1.091430 -1.749407 15 16 0 1.809875 0.000002 0.397149 16 8 0 3.092282 -0.000038 -0.208519 17 8 0 1.374404 0.000082 1.743487 18 1 0 0.473039 -2.517259 -0.898673 19 1 0 1.155718 1.091430 -1.749353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478858 0.000000 3 C 2.517889 1.467040 0.000000 4 C 2.865892 2.462060 1.349285 0.000000 5 C 2.462060 2.865893 2.437276 1.454907 0.000000 6 C 1.467039 2.517890 2.831619 2.437275 1.349284 7 C 1.355086 2.476234 3.771942 4.217042 3.682058 8 C 2.476232 1.355084 2.450077 3.682061 4.217048 9 H 3.491052 2.185292 1.090321 2.132318 3.440740 10 H 3.954126 3.463572 2.135168 1.089570 2.183349 11 H 3.463572 3.954126 3.395032 2.183349 1.089570 12 H 2.185291 3.491053 3.921825 3.440740 2.132319 13 H 2.138678 3.466880 4.641679 4.862024 4.039132 14 H 2.816426 2.168906 3.456263 4.614311 4.946480 15 S 2.821884 2.821877 3.952392 4.761611 4.761645 16 O 3.885925 3.885905 5.142826 6.065630 6.065666 17 O 3.265963 3.265987 3.963015 4.526726 4.526756 18 H 3.466882 2.138680 2.699906 4.039146 4.862045 19 H 2.168910 2.816443 4.257563 4.946494 4.614313 6 7 8 9 10 6 C 0.000000 7 C 2.450076 0.000000 8 C 3.771947 2.904588 0.000000 9 H 3.921825 4.646636 2.652098 0.000000 10 H 3.395031 5.304660 4.581771 2.493831 0.000000 11 H 2.135168 4.581768 5.304667 4.307117 2.460535 12 H 1.090322 2.652099 4.646642 5.011942 4.307116 13 H 2.699899 1.083318 3.974512 5.588090 5.921758 14 H 4.257544 2.741624 1.084531 3.706445 5.567698 15 S 3.952451 2.512198 2.512238 4.445115 5.726204 16 O 5.142893 3.192359 3.192352 5.526420 7.046262 17 O 3.963050 3.322829 3.322942 4.455715 5.357926 18 H 4.641697 3.974508 1.083317 2.448310 4.762338 19 H 3.456258 1.084531 2.741629 4.967712 6.030784 11 12 13 14 15 11 H 0.000000 12 H 2.493831 0.000000 13 H 4.762325 2.448314 0.000000 14 H 6.030767 4.967687 3.769929 0.000000 15 S 5.726262 4.445217 3.130925 2.495375 0.000000 16 O 7.046324 5.526538 3.697758 2.704792 1.418239 17 O 5.357986 4.455785 3.758902 3.665999 1.415012 18 H 5.921784 5.588111 5.034503 1.795198 3.130956 19 H 5.567697 3.706428 1.795197 2.182860 2.495318 16 17 18 19 16 O 0.000000 17 O 2.600275 0.000000 18 H 3.697722 3.759052 0.000000 19 H 2.704766 3.665896 3.769926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9295787 0.6906345 0.6473284 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1678296530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.496352945902E-03 A.U. after 13 cycles NFock= 12 Conv=0.70D-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=2.97D-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=6.98D-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 -0.000017014 0.000350213 -0.000533170 2 6 -0.000016779 -0.000349869 -0.000532899 3 6 -0.000255198 -0.000074771 0.000185665 4 6 -0.000053395 -0.000078911 0.000305697 5 6 -0.000053251 0.000078833 0.000306376 6 6 -0.000255096 0.000074888 0.000186526 7 6 -0.003762243 0.002451662 -0.005136822 8 6 -0.003761528 -0.002451325 -0.005134964 9 1 -0.000021153 -0.000006571 0.000046231 10 1 0.000004483 0.000007567 0.000054993 11 1 0.000004517 -0.000007589 0.000055118 12 1 -0.000021126 0.000006581 0.000046383 13 1 -0.000601866 0.000234654 -0.000875808 14 1 -0.000042315 -0.000097523 0.000107468 15 16 0.008638032 -0.000000620 0.009673693 16 8 0.000979378 0.000000136 -0.000617972 17 8 -0.000121270 -0.000000195 0.002631533 18 1 -0.000601804 -0.000234637 -0.000875492 19 1 -0.000042370 0.000097477 0.000107444 ------------------------------------------------------------------- Cartesian Forces: Max 0.009673693 RMS 0.002189328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001112 at pt 45 Maximum DWI gradient std dev = 0.008589405 at pt 71 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.22124 # 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 -0.694194 0.740432 -0.674819 2 6 0 -0.694186 -0.740450 -0.674801 3 6 0 -1.850818 -1.415948 -0.073651 4 6 0 -2.895822 -0.727757 0.429840 5 6 0 -2.895858 0.727744 0.429763 6 6 0 -1.850873 1.415935 -0.073766 7 6 0 0.374859 1.458452 -1.090616 8 6 0 0.374848 -1.458467 -1.090647 9 1 0 -1.832061 -2.506146 -0.070490 10 1 0 -3.763756 -1.230098 0.855839 11 1 0 -3.763831 1.230087 0.855683 12 1 0 -1.832166 2.506134 -0.070712 13 1 0 0.454099 2.526164 -0.926214 14 1 0 1.155911 -1.093047 -1.747756 15 16 0 1.818570 0.000001 0.406952 16 8 0 3.094294 -0.000038 -0.209670 17 8 0 1.374327 0.000082 1.748935 18 1 0 0.454105 -2.526177 -0.926249 19 1 0 1.155946 1.093045 -1.747703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480883 0.000000 3 C 2.519754 1.468154 0.000000 4 C 2.867580 2.463248 1.348756 0.000000 5 C 2.463248 2.867580 2.437407 1.455501 0.000000 6 C 1.468153 2.519754 2.831883 2.437406 1.348756 7 C 1.353260 2.480107 3.774921 4.217659 3.680092 8 C 2.480105 1.353259 2.447382 3.680095 4.217663 9 H 3.492882 2.185780 1.090364 2.131804 3.440925 10 H 3.955770 3.464805 2.134906 1.089556 2.183560 11 H 3.464804 3.955770 3.394817 2.183560 1.089556 12 H 2.185779 3.492883 3.922128 3.440925 2.131804 13 H 2.137899 3.471676 4.645401 4.863008 4.036731 14 H 2.817043 2.167583 3.456488 4.614315 4.947091 15 S 2.834158 2.834150 3.962361 4.770288 4.770322 16 O 3.888097 3.888077 5.145623 6.067951 6.067987 17 O 3.271312 3.271335 3.965920 4.528127 4.528155 18 H 3.471678 2.137901 2.696702 4.036744 4.863027 19 H 2.167587 2.817058 4.258888 4.947103 4.614317 6 7 8 9 10 6 C 0.000000 7 C 2.447380 0.000000 8 C 3.774926 2.916920 0.000000 9 H 3.922127 4.650720 2.647413 0.000000 10 H 3.394816 5.305198 4.579192 2.493558 0.000000 11 H 2.134906 4.579190 5.305204 4.306852 2.460185 12 H 1.090364 2.647414 4.650725 5.012280 4.306851 13 H 2.696696 1.083196 3.988810 5.593115 5.922458 14 H 4.258871 2.748095 1.084151 3.706487 5.567819 15 S 3.962420 2.540491 2.540525 4.453744 5.733847 16 O 5.145690 3.209141 3.209131 5.528917 7.048490 17 O 3.965954 3.344971 3.345079 4.457848 5.358252 18 H 4.645417 3.988805 1.083196 2.441163 4.758782 19 H 3.456484 1.084151 2.748099 4.969447 6.031492 11 12 13 14 15 11 H 0.000000 12 H 2.493558 0.000000 13 H 4.758771 2.441166 0.000000 14 H 6.031476 4.969425 3.777057 0.000000 15 S 5.733905 4.453846 3.165535 2.505322 0.000000 16 O 7.048550 5.529034 3.723676 2.705126 1.416931 17 O 5.358309 4.457916 3.792668 3.670080 1.413602 18 H 5.922481 5.593133 5.052341 1.794789 3.165560 19 H 5.567819 3.706472 1.794788 2.186092 2.505265 16 17 18 19 16 O 0.000000 17 O 2.606611 0.000000 18 H 3.723636 3.792810 0.000000 19 H 2.705100 3.669978 3.777054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9150791 0.6882712 0.6459229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8522647017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.478066834773E-03 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 -0.000099404 0.000293599 -0.000579421 2 6 -0.000099183 -0.000293287 -0.000579133 3 6 -0.000259112 -0.000038635 0.000154420 4 6 -0.000063123 -0.000059897 0.000342343 5 6 -0.000062965 0.000059817 0.000342996 6 6 -0.000259039 0.000038734 0.000155143 7 6 -0.003682014 0.002169401 -0.005140877 8 6 -0.003681410 -0.002169106 -0.005139243 9 1 -0.000019191 -0.000003312 0.000044209 10 1 0.000007237 0.000005823 0.000061849 11 1 0.000007276 -0.000005842 0.000061976 12 1 -0.000019169 0.000003321 0.000044343 13 1 -0.000596296 0.000200483 -0.000879816 14 1 -0.000065051 -0.000090598 0.000048765 15 16 0.008533716 -0.000000571 0.009660288 16 8 0.000965884 0.000000123 -0.000497756 17 8 0.000053175 -0.000000147 0.002730705 18 1 -0.000596237 -0.000200472 -0.000879534 19 1 -0.000065094 0.000090566 0.000048746 ------------------------------------------------------------------- Cartesian Forces: Max 0.009660288 RMS 0.002167653 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= -0.0001852542 Current lowest Hessian eigenvalue = 0.0000548273 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000779 at pt 45 Maximum DWI gradient std dev = 0.007309340 at pt 71 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 1.46551 # 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 -0.694474 0.741257 -0.676530 2 6 0 -0.694466 -0.741274 -0.676511 3 6 0 -1.851633 -1.415999 -0.073210 4 6 0 -2.895948 -0.727988 0.430807 5 6 0 -2.895984 0.727975 0.430731 6 6 0 -1.851688 1.415986 -0.073323 7 6 0 0.364645 1.463919 -1.104683 8 6 0 0.364636 -1.463933 -1.104710 9 1 0 -1.832652 -2.506225 -0.069103 10 1 0 -3.763495 -1.229967 0.857973 11 1 0 -3.763569 1.229955 0.857821 12 1 0 -1.832757 2.506213 -0.069321 13 1 0 0.435205 2.534176 -0.954262 14 1 0 1.155061 -1.094584 -1.747681 15 16 0 1.827258 0.000001 0.416863 16 8 0 3.096306 -0.000038 -0.210571 17 8 0 1.374637 0.000082 1.754662 18 1 0 0.435213 -2.534188 -0.954289 19 1 0 1.155096 1.094580 -1.747628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482531 0.000000 3 C 2.521263 1.469103 0.000000 4 C 2.869035 2.464316 1.348326 0.000000 5 C 2.464315 2.869035 2.437468 1.455963 0.000000 6 C 1.469102 2.521263 2.831984 2.437467 1.348326 7 C 1.351773 2.483531 3.777533 4.218252 3.678426 8 C 2.483529 1.351772 2.445024 3.678428 4.218256 9 H 3.494361 2.186198 1.090399 2.131346 3.441012 10 H 3.957185 3.465891 2.134696 1.089538 2.183723 11 H 3.465891 3.957185 3.394611 2.183723 1.089538 12 H 2.186198 3.494361 3.922259 3.441011 2.131346 13 H 2.137257 3.475899 4.648630 4.863816 4.034525 14 H 2.817527 2.166329 3.456497 4.614203 4.947542 15 S 2.846771 2.846761 3.972337 4.778999 4.779033 16 O 3.890585 3.890564 5.148390 6.070287 6.070323 17 O 3.277385 3.277407 3.969284 4.529964 4.529992 18 H 3.475901 2.137259 2.693755 4.034536 4.863833 19 H 2.166333 2.817540 4.259942 4.947554 4.614206 6 7 8 9 10 6 C 0.000000 7 C 2.445022 0.000000 8 C 3.777537 2.927852 0.000000 9 H 3.922259 4.654308 2.643280 0.000000 10 H 3.394611 5.305712 4.576935 2.493283 0.000000 11 H 2.134696 4.576933 5.305717 4.306584 2.459921 12 H 1.090399 2.643280 4.654313 5.012438 4.306584 13 H 2.693749 1.083077 4.001561 5.597528 5.923010 14 H 4.259926 2.753931 1.083791 3.706317 5.567760 15 S 3.972397 2.568540 2.568570 4.462316 5.741421 16 O 5.148457 3.225613 3.225600 5.531330 7.050630 17 O 3.969318 3.367307 3.367410 4.460313 5.358868 18 H 4.648644 4.001557 1.083076 2.434656 4.755464 19 H 3.456494 1.083791 2.753935 4.970903 6.032016 11 12 13 14 15 11 H 0.000000 12 H 2.493283 0.000000 13 H 4.755454 2.434657 0.000000 14 H 6.032001 4.970884 3.783597 0.000000 15 S 5.741478 4.462419 3.199975 2.516985 0.000000 16 O 7.050690 5.531447 3.749236 2.707243 1.415683 17 O 5.358924 4.460379 3.826543 3.675990 1.412292 18 H 5.923030 5.597544 5.068364 1.794468 3.199994 19 H 5.567760 3.706304 1.794466 2.189163 2.516929 16 17 18 19 16 O 0.000000 17 O 2.612716 0.000000 18 H 3.749193 3.826676 0.000000 19 H 2.707218 3.675889 3.783593 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9008478 0.6858224 0.6445456 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5374753851 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.142752065210E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-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=7.55D-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=9.74D-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=9.15D-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 -0.000190090 0.000238400 -0.000631226 2 6 -0.000189886 -0.000238117 -0.000630936 3 6 -0.000258545 -0.000010477 0.000122124 4 6 -0.000067277 -0.000043196 0.000374144 5 6 -0.000067116 0.000043120 0.000374760 6 6 -0.000258493 0.000010560 0.000122739 7 6 -0.003509482 0.001828837 -0.005016371 8 6 -0.003508969 -0.001828585 -0.005014937 9 1 -0.000017163 -0.000000724 0.000040905 10 1 0.000009939 0.000004265 0.000067517 11 1 0.000009979 -0.000004282 0.000067641 12 1 -0.000017146 0.000000732 0.000041022 13 1 -0.000567798 0.000159896 -0.000853695 14 1 -0.000085774 -0.000076563 -0.000005206 15 16 0.008190939 -0.000000521 0.009386413 16 8 0.000930133 0.000000118 -0.000349103 17 8 0.000250302 -0.000000111 0.002762877 18 1 -0.000567744 -0.000159893 -0.000853445 19 1 -0.000085809 0.000076540 -0.000005223 ------------------------------------------------------------------- Cartesian Forces: Max 0.009386413 RMS 0.002090676 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006532997 at pt 71 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.70977 # 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 -0.695091 0.741925 -0.678467 2 6 0 -0.695082 -0.741941 -0.678447 3 6 0 -1.852466 -1.415989 -0.072850 4 6 0 -2.896094 -0.728169 0.431913 5 6 0 -2.896130 0.728156 0.431840 6 6 0 -1.852521 1.415976 -0.072962 7 6 0 0.354589 1.468640 -1.118976 8 6 0 0.354581 -1.468654 -1.118999 9 1 0 -1.833213 -2.506234 -0.067768 10 1 0 -3.763125 -1.229871 0.860397 11 1 0 -3.763198 1.229859 0.860249 12 1 0 -1.833317 2.506222 -0.067982 13 1 0 0.416619 2.541172 -0.982512 14 1 0 1.153192 -1.095815 -1.749145 15 16 0 1.835910 0.000000 0.426867 16 8 0 3.098326 -0.000038 -0.211176 17 8 0 1.375405 0.000082 1.760686 18 1 0 0.416629 -2.541183 -0.982531 19 1 0 1.153226 1.095810 -1.749094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483866 0.000000 3 C 2.522475 1.469907 0.000000 4 C 2.870284 2.465268 1.347977 0.000000 5 C 2.465267 2.870285 2.437479 1.456324 0.000000 6 C 1.469906 2.522475 2.831964 2.437478 1.347977 7 C 1.350552 2.486472 3.779756 4.218787 3.677026 8 C 2.486471 1.350552 2.443002 3.677028 4.218791 9 H 3.495541 2.186550 1.090427 2.130942 3.441028 10 H 3.958398 3.466844 2.134527 1.089516 2.183852 11 H 3.466843 3.958398 3.394418 2.183852 1.089516 12 H 2.186549 3.495542 3.922261 3.441028 2.130942 13 H 2.136735 3.479535 4.651382 4.864489 4.032583 14 H 2.817763 2.165118 3.456365 4.613989 4.947785 15 S 2.859752 2.859741 3.982319 4.787705 4.787739 16 O 3.893441 3.893418 5.151155 6.072628 6.072663 17 O 3.284319 3.284340 3.973193 4.532295 4.532322 18 H 3.479536 2.136736 2.691166 4.032593 4.864504 19 H 2.165122 2.817775 4.260646 4.947796 4.613992 6 7 8 9 10 6 C 0.000000 7 C 2.443001 0.000000 8 C 3.779759 2.937294 0.000000 9 H 3.922260 4.657375 2.639716 0.000000 10 H 3.394418 5.306171 4.574989 2.493021 0.000000 11 H 2.134527 4.574988 5.306175 4.306326 2.459730 12 H 1.090427 2.639715 4.657379 5.012456 4.306325 13 H 2.691160 1.082956 4.012628 5.601322 5.923457 14 H 4.260632 2.758860 1.083454 3.706066 5.567571 15 S 3.982378 2.596314 2.596340 4.470832 5.748889 16 O 5.151221 3.241791 3.241776 5.533684 7.052678 17 O 3.973226 3.389865 3.389964 4.463193 5.359832 18 H 4.651394 4.012624 1.082956 2.428951 4.752501 19 H 3.456362 1.083454 2.758863 4.971960 6.032308 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 4.752492 2.428951 0.000000 14 H 6.032295 4.971943 3.789187 0.000000 15 S 5.748946 4.470934 3.233928 2.530206 0.000000 16 O 7.052737 5.533800 3.774156 2.711018 1.414494 17 O 5.359886 4.463258 3.860252 3.683651 1.411077 18 H 5.923474 5.601336 5.082355 1.794244 3.233941 19 H 5.567572 3.706055 1.794243 2.191624 2.530151 16 17 18 19 16 O 0.000000 17 O 2.618530 0.000000 18 H 3.774110 3.860378 0.000000 19 H 2.710993 3.683550 3.789184 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8868816 0.6832862 0.6431972 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2237883241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000432 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233221311788E-02 A.U. after 13 cycles NFock= 12 Conv=0.34D-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=8.19D-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=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.61D-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 -0.000283518 0.000189468 -0.000689162 2 6 -0.000283335 -0.000189212 -0.000688887 3 6 -0.000256530 0.000007929 0.000090053 4 6 -0.000065130 -0.000029996 0.000401826 5 6 -0.000064976 0.000029926 0.000402398 6 6 -0.000256495 -0.000007856 0.000090580 7 6 -0.003280589 0.001469403 -0.004802692 8 6 -0.003280149 -0.001469198 -0.004801434 9 1 -0.000015338 0.000001040 0.000036821 10 1 0.000012661 0.000003029 0.000072384 11 1 0.000012700 -0.000003044 0.000072501 12 1 -0.000015325 -0.000001033 0.000036924 13 1 -0.000523367 0.000118420 -0.000805910 14 1 -0.000102849 -0.000057353 -0.000052207 15 16 0.007688956 -0.000000472 0.008934145 16 8 0.000882584 0.000000115 -0.000186265 17 8 0.000456896 -0.000000082 0.002746841 18 1 -0.000523318 -0.000118424 -0.000805691 19 1 -0.000102878 0.000057337 -0.000052225 ------------------------------------------------------------------- Cartesian Forces: Max 0.008934145 RMS 0.001978173 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 = 0.006031120 at pt 71 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 1.95403 # 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 -0.696078 0.742460 -0.680705 2 6 0 -0.696069 -0.742476 -0.680685 3 6 0 -1.853333 -1.415939 -0.072576 4 6 0 -2.896243 -0.728311 0.433179 5 6 0 -2.896278 0.728298 0.433107 6 6 0 -1.853388 1.415926 -0.072685 7 6 0 0.344686 1.472582 -1.133483 8 6 0 0.344679 -1.472595 -1.133502 9 1 0 -1.833756 -2.506194 -0.066499 10 1 0 -3.762627 -1.229804 0.863155 11 1 0 -3.762698 1.229791 0.863011 12 1 0 -1.833860 2.506183 -0.066710 13 1 0 0.398590 2.547080 -1.010713 14 1 0 1.150354 -1.096545 -1.752114 15 16 0 1.844494 0.000000 0.436944 16 8 0 3.100363 -0.000037 -0.211438 17 8 0 1.376707 0.000081 1.767034 18 1 0 0.398601 -2.547090 -1.010725 19 1 0 1.150388 1.096540 -1.752063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484936 0.000000 3 C 2.523440 1.470582 0.000000 4 C 2.871346 2.466102 1.347694 0.000000 5 C 2.466102 2.871346 2.437458 1.456608 0.000000 6 C 1.470581 2.523440 2.831866 2.437457 1.347694 7 C 1.349546 2.488911 3.781583 4.219239 3.675869 8 C 2.488909 1.349546 2.441318 3.675870 4.219241 9 H 3.496472 2.186838 1.090448 2.130593 3.441002 10 H 3.959425 3.467666 2.134394 1.089493 2.183955 11 H 3.467666 3.959425 3.394242 2.183956 1.089493 12 H 2.186837 3.496473 3.922175 3.441002 2.130593 13 H 2.136318 3.482581 4.653684 4.865072 4.030973 14 H 2.817653 2.163933 3.456154 4.613681 4.947775 15 S 2.873134 2.873121 3.992295 4.796357 4.796390 16 O 3.896727 3.896705 5.153947 6.074965 6.075000 17 O 3.292263 3.292282 3.977743 4.535177 4.535203 18 H 3.482582 2.136320 2.689021 4.030981 4.865084 19 H 2.163936 2.817664 4.260935 4.947785 4.613684 6 7 8 9 10 6 C 0.000000 7 C 2.441317 0.000000 8 C 3.781585 2.945177 0.000000 9 H 3.922175 4.659906 2.636741 0.000000 10 H 3.394242 5.306549 4.573352 2.492784 0.000000 11 H 2.134394 4.573351 5.306552 4.306088 2.459594 12 H 1.090448 2.636740 4.659909 5.012378 4.306087 13 H 2.689016 1.082831 4.021911 5.604506 5.923846 14 H 4.260922 2.762647 1.083146 3.705850 5.567295 15 S 3.992356 2.623769 2.623792 4.479284 5.756203 16 O 5.154014 3.257688 3.257672 5.536006 7.054623 17 O 3.977776 3.412671 3.412765 4.466580 5.361191 18 H 4.653695 4.021908 1.082831 2.424181 4.749998 19 H 3.456152 1.083146 2.762650 4.972518 6.032325 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 4.749990 2.424180 0.000000 14 H 6.032313 4.972502 3.793524 0.000000 15 S 5.756259 4.479388 3.267104 2.544841 0.000000 16 O 7.054681 5.536122 3.798187 2.716348 1.413367 17 O 5.361243 4.466644 3.893558 3.692997 1.409951 18 H 5.923861 5.604518 5.094170 1.794122 3.267112 19 H 5.567296 3.705840 1.794120 2.193085 2.544786 16 17 18 19 16 O 0.000000 17 O 2.623993 0.000000 18 H 3.798139 3.893677 0.000000 19 H 2.716323 3.692896 3.793521 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8731725 0.6806618 0.6418774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9113067926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318026577816E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-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=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.65D-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 -0.000374998 0.000148397 -0.000750963 2 6 -0.000374833 -0.000148169 -0.000750707 3 6 -0.000254809 0.000016997 0.000057799 4 6 -0.000056733 -0.000020343 0.000426096 5 6 -0.000056588 0.000020283 0.000426616 6 6 -0.000254784 -0.000016932 0.000058255 7 6 -0.003020546 0.001119536 -0.004529072 8 6 -0.003020170 -0.001119375 -0.004527973 9 1 -0.000013889 0.000002001 0.000032173 10 1 0.000015496 0.000002153 0.000076752 11 1 0.000015533 -0.000002166 0.000076860 12 1 -0.000013879 -0.000001995 0.000032264 13 1 -0.000469266 0.000079971 -0.000743846 14 1 -0.000115635 -0.000035419 -0.000091080 15 16 0.007087489 -0.000000427 0.008365406 16 8 0.000830451 0.000000117 -0.000020499 17 8 0.000662045 -0.000000058 0.002696673 18 1 -0.000469223 -0.000079980 -0.000743656 19 1 -0.000115661 0.000035408 -0.000091099 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365406 RMS 0.001844671 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 = 0.005660949 at pt 71 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.19828 # 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 -0.697473 0.742886 -0.683319 2 6 0 -0.697463 -0.742900 -0.683298 3 6 0 -1.854253 -1.415872 -0.072396 4 6 0 -2.896373 -0.728424 0.434626 5 6 0 -2.896408 0.728411 0.434556 6 6 0 -1.854308 1.415859 -0.072504 7 6 0 0.334941 1.475725 -1.148179 8 6 0 0.334936 -1.475737 -1.148195 9 1 0 -1.834300 -2.506128 -0.065320 10 1 0 -3.761974 -1.229756 0.866304 11 1 0 -3.762043 1.229743 0.866165 12 1 0 -1.834404 2.506118 -0.065527 13 1 0 0.381338 2.551868 -1.038621 14 1 0 1.146598 -1.096621 -1.756540 15 16 0 1.852969 -0.000001 0.447066 16 8 0 3.102431 -0.000037 -0.211309 17 8 0 1.378620 0.000081 1.773728 18 1 0 0.381351 -2.551878 -1.038625 19 1 0 1.146632 1.096615 -1.756491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485786 0.000000 3 C 2.524203 1.471141 0.000000 4 C 2.872231 2.466813 1.347468 0.000000 5 C 2.466813 2.872231 2.437424 1.456835 0.000000 6 C 1.471140 2.524203 2.831731 2.437423 1.347468 7 C 1.348713 2.490837 3.783016 4.219589 3.674935 8 C 2.490836 1.348713 2.439974 3.674936 4.219591 9 H 3.497198 2.187068 1.090462 2.130300 3.440958 10 H 3.960279 3.468360 2.134290 1.089470 2.184039 11 H 3.468360 3.960279 3.394088 2.184039 1.089470 12 H 2.187068 3.497198 3.922046 3.440958 2.130300 13 H 2.135999 3.485049 4.655579 4.865610 4.029748 14 H 2.817124 2.162760 3.455919 4.613285 4.947479 15 S 2.886938 2.886924 4.002253 4.804894 4.804927 16 O 3.900513 3.900489 5.156802 6.077288 6.077323 17 O 3.301364 3.301382 3.983034 4.538665 4.538690 18 H 3.485049 2.136000 2.687384 4.029755 4.865620 19 H 2.162763 2.817134 4.260760 4.947489 4.613288 6 7 8 9 10 6 C 0.000000 7 C 2.439973 0.000000 8 C 3.783018 2.951462 0.000000 9 H 3.922045 4.661904 2.634371 0.000000 10 H 3.394088 5.306833 4.572021 2.492584 0.000000 11 H 2.134290 4.572020 5.306835 4.305879 2.459498 12 H 1.090462 2.634369 4.661906 5.012246 4.305878 13 H 2.687379 1.082700 4.029362 5.607111 5.924226 14 H 4.260748 2.765114 1.082871 3.705765 5.566967 15 S 4.002314 2.650846 2.650864 4.487669 5.763302 16 O 5.156868 3.273316 3.273298 5.538332 7.056452 17 O 3.983067 3.435743 3.435833 4.470575 5.362986 18 H 4.655588 4.029360 1.082700 2.420439 4.748042 19 H 3.455917 1.082871 2.765116 4.972502 6.032036 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.748035 2.420437 0.000000 14 H 6.032024 4.972487 3.796380 0.000000 15 S 5.763357 4.487773 3.299242 2.560745 0.000000 16 O 7.056509 5.538448 3.821127 2.723145 1.412307 17 O 5.363036 4.470637 3.926256 3.703969 1.408914 18 H 5.924238 5.607121 5.103746 1.794095 3.299245 19 H 5.566968 3.705756 1.794094 2.193236 2.560692 16 17 18 19 16 O 0.000000 17 O 2.629049 0.000000 18 H 3.821076 3.926369 0.000000 19 H 2.723120 3.703869 3.796378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8597097 0.6779500 0.6405856 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5999915621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396566642820E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-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=2.58D-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=5.03D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.19D-07 Max=7.08D-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 -0.000460063 0.000115104 -0.000812785 2 6 -0.000459919 -0.000114906 -0.000812557 3 6 -0.000254304 0.000018524 0.000024338 4 6 -0.000042621 -0.000013807 0.000447475 5 6 -0.000042491 0.000013759 0.000447942 6 6 -0.000254287 -0.000018465 0.000024736 7 6 -0.002747804 0.000799627 -0.004217811 8 6 -0.002747478 -0.000799506 -0.004216855 9 1 -0.000012956 0.000002307 0.000026977 10 1 0.000018528 0.000001614 0.000080796 11 1 0.000018561 -0.000001625 0.000080892 12 1 -0.000012948 -0.000002301 0.000027055 13 1 -0.000410931 0.000047021 -0.000673842 14 1 -0.000124014 -0.000013200 -0.000121343 15 16 0.006432506 -0.000000386 0.007727886 16 8 0.000778260 0.000000121 0.000139483 17 8 0.000856894 -0.000000037 0.002622659 18 1 -0.000410895 -0.000047034 -0.000673680 19 1 -0.000124037 0.000013191 -0.000121365 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727886 RMS 0.001700967 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 = 0.005331995 at pt 71 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 2.44253 # 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 -0.699308 0.743219 -0.686377 2 6 0 -0.699298 -0.743233 -0.686355 3 6 0 -1.855245 -1.415806 -0.072333 4 6 0 -2.896462 -0.728516 0.436279 5 6 0 -2.896496 0.728502 0.436211 6 6 0 -1.855299 1.415794 -0.072440 7 6 0 0.325367 1.478072 -1.163022 8 6 0 0.325362 -1.478084 -1.163034 9 1 0 -1.834870 -2.506056 -0.064270 10 1 0 -3.761131 -1.229719 0.869910 11 1 0 -3.761199 1.229706 0.869775 12 1 0 -1.834973 2.506045 -0.064474 13 1 0 0.365046 2.555548 -1.066004 14 1 0 1.141986 -1.095941 -1.762352 15 16 0 1.861289 -0.000001 0.457196 16 8 0 3.104543 -0.000037 -0.210746 17 8 0 1.381216 0.000081 1.780790 18 1 0 0.365061 -2.555558 -1.066002 19 1 0 1.142018 1.095934 -1.762303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486452 0.000000 3 C 2.524803 1.471595 0.000000 4 C 2.872951 2.467399 1.347289 0.000000 5 C 2.467399 2.872950 2.437392 1.457018 0.000000 6 C 1.471595 2.524803 2.831600 2.437392 1.347289 7 C 1.348020 2.492257 3.784072 4.219831 3.674207 8 C 2.492256 1.348019 2.438966 3.674208 4.219832 9 H 3.497757 2.187249 1.090470 2.130065 3.440915 10 H 3.960969 3.468927 2.134210 1.089447 2.184107 11 H 3.468927 3.960969 3.393960 2.184107 1.089447 12 H 2.187248 3.497757 3.921911 3.440915 2.130065 13 H 2.135768 3.486965 4.657116 4.866145 4.028946 14 H 2.816131 2.161596 3.455701 4.612812 4.946879 15 S 2.901171 2.901156 4.012172 4.813249 4.813282 16 O 3.904860 3.904836 5.159753 6.079587 6.079621 17 O 3.311759 3.311776 3.989171 4.542807 4.542831 18 H 3.486965 2.135769 2.686293 4.028953 4.866154 19 H 2.161599 2.816140 4.260097 4.946889 4.612816 6 7 8 9 10 6 C 0.000000 7 C 2.438965 0.000000 8 C 3.784073 2.956156 0.000000 9 H 3.921911 4.663384 2.632605 0.000000 10 H 3.393959 5.307015 4.570993 2.492431 0.000000 11 H 2.134210 4.570992 5.307017 4.305706 2.459425 12 H 1.090470 2.632604 4.663386 5.012101 4.305705 13 H 2.686288 1.082563 4.034995 5.609183 5.924640 14 H 4.260086 2.766154 1.082630 3.705883 5.566620 15 S 4.012233 2.677474 2.677489 4.495979 5.770108 16 O 5.159819 3.288686 3.288665 5.540702 7.058145 17 O 3.989202 3.459090 3.459177 4.475285 5.365245 18 H 4.657123 4.034992 1.082562 2.417770 4.746690 19 H 3.455700 1.082630 2.766157 4.971872 6.031425 11 12 13 14 15 11 H 0.000000 12 H 2.492431 0.000000 13 H 4.746683 2.417767 0.000000 14 H 6.031414 4.971859 3.797619 0.000000 15 S 5.770163 4.496083 3.330123 2.577766 0.000000 16 O 7.058201 5.540817 3.842827 2.731321 1.411321 17 O 5.365293 4.475347 3.958188 3.716498 1.407967 18 H 5.924650 5.609192 5.111107 1.794156 3.330120 19 H 5.566621 3.705876 1.794155 2.191876 2.577713 16 17 18 19 16 O 0.000000 17 O 2.633642 0.000000 18 H 3.842774 3.958294 0.000000 19 H 2.731297 3.716399 3.797617 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8464803 0.6751545 0.6393201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2897258306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000431 0.000000 -0.000617 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.468671276496E-02 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-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 -0.000534566 0.000088824 -0.000870069 2 6 -0.000534439 -0.000088656 -0.000869868 3 6 -0.000255322 0.000014981 -0.000011307 4 6 -0.000023714 -0.000009738 0.000466239 5 6 -0.000023599 0.000009704 0.000466652 6 6 -0.000255310 -0.000014929 -0.000010958 7 6 -0.002476155 0.000523452 -0.003886615 8 6 -0.002475871 -0.000523368 -0.003885787 9 1 -0.000012648 0.000002147 0.000021139 10 1 0.000021777 0.000001355 0.000084538 11 1 0.000021809 -0.000001364 0.000084625 12 1 -0.000012640 -0.000002142 0.000021210 13 1 -0.000352839 0.000020798 -0.000601044 14 1 -0.000128238 0.000007106 -0.000143071 15 16 0.005759643 -0.000000348 0.007059009 16 8 0.000728784 0.000000125 0.000286922 17 8 0.001034391 -0.000000021 0.002532384 18 1 -0.000352806 -0.000020812 -0.000600905 19 1 -0.000128257 -0.000007115 -0.000143092 ------------------------------------------------------------------- Cartesian Forces: Max 0.007059009 RMS 0.001555098 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 = 0.004995660 at pt 71 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.68677 # 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 -0.701604 0.743477 -0.689935 2 6 0 -0.701593 -0.743490 -0.689913 3 6 0 -1.856327 -1.415758 -0.072417 4 6 0 -2.896483 -0.728593 0.438165 5 6 0 -2.896517 0.728579 0.438098 6 6 0 -1.856381 1.415745 -0.072523 7 6 0 0.315977 1.479658 -1.177953 8 6 0 0.315973 -1.479670 -1.177963 9 1 0 -1.835498 -2.505992 -0.063411 10 1 0 -3.760059 -1.229687 0.874039 11 1 0 -3.760126 1.229673 0.873907 12 1 0 -1.835601 2.505982 -0.063612 13 1 0 0.349839 2.558180 -1.092655 14 1 0 1.136593 -1.094471 -1.769443 15 16 0 1.869400 -0.000002 0.467290 16 8 0 3.106711 -0.000036 -0.209711 17 8 0 1.384563 0.000081 1.788238 18 1 0 0.349855 -2.558189 -1.092647 19 1 0 1.136625 1.094463 -1.769396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486967 0.000000 3 C 2.525273 1.471956 0.000000 4 C 2.873515 2.467857 1.347150 0.000000 5 C 2.467858 2.873514 2.437376 1.457172 0.000000 6 C 1.471955 2.525273 2.831503 2.437375 1.347150 7 C 1.347441 2.493195 3.784778 4.219965 3.673671 8 C 2.493194 1.347440 2.438279 3.673671 4.219966 9 H 3.498184 2.187386 1.090471 2.129886 3.440890 10 H 3.961507 3.469373 2.134151 1.089425 2.184161 11 H 3.469373 3.961506 3.393860 2.184161 1.089425 12 H 2.187385 3.498185 3.921804 3.440889 2.129886 13 H 2.135618 3.488372 4.658351 4.866712 4.028582 14 H 2.814669 2.160441 3.455531 4.612277 4.945981 15 S 2.915818 2.915802 4.022026 4.821342 4.821374 16 O 3.909820 3.909795 5.162835 6.081848 6.081881 17 O 3.323563 3.323579 3.996249 4.547639 4.547663 18 H 3.488372 2.135619 2.685751 4.028587 4.866719 19 H 2.160443 2.814677 4.258956 4.945990 4.612281 6 7 8 9 10 6 C 0.000000 7 C 2.438278 0.000000 8 C 3.784779 2.959328 0.000000 9 H 3.921804 4.664382 2.631424 0.000000 10 H 3.393860 5.307099 4.570257 2.492328 0.000000 11 H 2.134150 4.570256 5.307099 4.305572 2.459361 12 H 1.090471 2.631423 4.664383 5.011974 4.305572 13 H 2.685746 1.082419 4.038893 5.610782 5.925123 14 H 4.258946 2.765757 1.082425 3.706247 5.566281 15 S 4.022088 2.703580 2.703592 4.504210 5.776538 16 O 5.162901 3.303814 3.303792 5.543163 7.059681 17 O 3.996281 3.482717 3.482800 4.480826 5.367982 18 H 4.658357 4.038891 1.082419 2.416158 4.745963 19 H 3.455530 1.082425 2.765759 4.970632 6.030501 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 4.745957 2.416155 0.000000 14 H 6.030490 4.970620 3.797221 0.000000 15 S 5.776592 4.504315 3.359582 2.595736 0.000000 16 O 7.059736 5.543277 3.863211 2.740787 1.410414 17 O 5.368029 4.480887 3.989243 3.730499 1.407114 18 H 5.925131 5.610790 5.116369 1.794291 3.359575 19 H 5.566283 3.706240 1.794290 2.188934 2.595685 16 17 18 19 16 O 0.000000 17 O 2.637725 0.000000 18 H 3.863157 3.989344 0.000000 19 H 2.740763 3.730402 3.797218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8334681 0.6722821 0.6380789 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9803269715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534475041565E-02 A.U. after 12 cycles NFock= 11 Conv=0.56D-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 -0.000595085 0.000068420 -0.000918495 2 6 -0.000594977 -0.000068281 -0.000918321 3 6 -0.000257705 0.000008947 -0.000049525 4 6 -0.000001218 -0.000007453 0.000482295 5 6 -0.000001118 0.000007432 0.000482659 6 6 -0.000257692 -0.000008901 -0.000049214 7 6 -0.002215790 0.000298836 -0.003549635 8 6 -0.002215539 -0.000298783 -0.003548921 9 1 -0.000013018 0.000001716 0.000014594 10 1 0.000025212 0.000001297 0.000087876 11 1 0.000025240 -0.000001304 0.000087952 12 1 -0.000013011 -0.000001711 0.000014657 13 1 -0.000298393 0.000001513 -0.000529465 14 1 -0.000128818 0.000023800 -0.000156725 15 16 0.005096556 -0.000000314 0.006388199 16 8 0.000683298 0.000000131 0.000416861 17 8 0.001189259 -0.000000008 0.002431304 18 1 -0.000298365 -0.000001529 -0.000529348 19 1 -0.000128835 -0.000023808 -0.000156748 ------------------------------------------------------------------- Cartesian Forces: Max 0.006388199 RMS 0.001412907 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 = 0.004632703 at pt 71 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 2.93100 # 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 -0.704368 0.743673 -0.694033 2 6 0 -0.704357 -0.743686 -0.694010 3 6 0 -1.857520 -1.415736 -0.072690 4 6 0 -2.896409 -0.728659 0.440306 5 6 0 -2.896443 0.728645 0.440241 6 6 0 -1.857574 1.415724 -0.072794 7 6 0 0.306783 1.480550 -1.192904 8 6 0 0.306781 -1.480562 -1.192911 9 1 0 -1.836229 -2.505949 -0.062823 10 1 0 -3.758716 -1.229654 0.878750 11 1 0 -3.758782 1.229640 0.878622 12 1 0 -1.836332 2.505939 -0.063021 13 1 0 0.335771 2.559865 -1.118395 14 1 0 1.130515 -1.092249 -1.777673 15 16 0 1.877251 -0.000002 0.477301 16 8 0 3.108948 -0.000036 -0.208176 17 8 0 1.388715 0.000081 1.796077 18 1 0 0.335788 -2.559874 -1.118382 19 1 0 1.130547 1.092240 -1.777627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487359 0.000000 3 C 2.525643 1.472235 0.000000 4 C 2.873939 2.468196 1.347045 0.000000 5 C 2.468196 2.873939 2.437382 1.457304 0.000000 6 C 1.472234 2.525643 2.831460 2.437381 1.347045 7 C 1.346955 2.493697 3.785176 4.220002 3.673306 8 C 2.493696 1.346955 2.437887 3.673306 4.220002 9 H 3.498511 2.187488 1.090465 2.129761 3.440890 10 H 3.961907 3.469705 2.134107 1.089405 2.184203 11 H 3.469705 3.961906 3.393790 2.184203 1.089405 12 H 2.187487 3.498511 3.921744 3.440890 2.129761 13 H 2.135539 3.489329 4.659338 4.867333 4.028637 14 H 2.812771 2.159300 3.455426 4.611697 4.944814 15 S 2.930841 2.930824 4.031786 4.829092 4.829125 16 O 3.915424 3.915398 5.166079 6.084056 6.084089 17 O 3.336851 3.336865 4.004356 4.553182 4.553205 18 H 3.489329 2.135540 2.685726 4.028642 4.867338 19 H 2.159303 2.812778 4.257381 4.944823 4.611701 6 7 8 9 10 6 C 0.000000 7 C 2.437886 0.000000 8 C 3.785177 2.961112 0.000000 9 H 3.921744 4.664950 2.630781 0.000000 10 H 3.393789 5.307094 4.569792 2.492277 0.000000 11 H 2.134107 4.569791 5.307094 4.305480 2.459295 12 H 1.090466 2.630779 4.664951 5.011888 4.305479 13 H 2.685722 1.082271 4.041218 5.611977 5.925696 14 H 4.257372 2.764016 1.082254 3.706863 5.565973 15 S 4.031848 2.729100 2.729109 4.512365 5.782502 16 O 5.166144 3.318728 3.318705 5.545765 7.061033 17 O 4.004387 3.506618 3.506698 4.487311 5.371200 18 H 4.659343 4.041216 1.082271 2.415527 4.745839 19 H 3.455425 1.082254 2.764018 4.968831 6.029297 11 12 13 14 15 11 H 0.000000 12 H 2.492277 0.000000 13 H 4.745834 2.415524 0.000000 14 H 6.029287 4.968820 3.795286 0.000000 15 S 5.782555 4.512470 3.387525 2.614483 0.000000 16 O 7.061087 5.545879 3.882280 2.751445 1.409595 17 O 5.371244 4.487371 4.019370 3.745870 1.406356 18 H 5.925703 5.611983 5.119739 1.794486 3.387514 19 H 5.565975 3.706857 1.794485 2.184489 2.614433 16 17 18 19 16 O 0.000000 17 O 2.641256 0.000000 18 H 3.882224 4.019465 0.000000 19 H 2.751421 3.745774 3.795284 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8206536 0.6693429 0.6368588 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6715605569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594312550407E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 -0.000639398 0.000052773 -0.000954674 2 6 -0.000639304 -0.000052661 -0.000954527 3 6 -0.000261013 0.000002633 -0.000089758 4 6 0.000023488 -0.000006379 0.000495160 5 6 0.000023574 0.000006371 0.000495478 6 6 -0.000260999 -0.000002591 -0.000089479 7 6 -0.001973864 0.000128041 -0.003218074 8 6 -0.001973643 -0.000128017 -0.003217462 9 1 -0.000014048 0.000001184 0.000007394 10 1 0.000028740 0.000001367 0.000090609 11 1 0.000028764 -0.000001372 0.000090675 12 1 -0.000014041 -0.000001180 0.000007449 13 1 -0.000249863 -0.000011385 -0.000461962 14 1 -0.000126360 0.000035853 -0.000163238 15 16 0.004464210 -0.000000288 0.005738240 16 8 0.000641994 0.000000137 0.000525989 17 8 0.001317977 0.000000005 0.002323304 18 1 -0.000249839 0.000011369 -0.000461864 19 1 -0.000126376 -0.000035861 -0.000163261 ------------------------------------------------------------------- Cartesian Forces: Max 0.005738240 RMS 0.001278435 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 = 0.004246062 at pt 71 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24423 NET REACTION COORDINATE UP TO THIS POINT = 3.17524 # 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 -0.707586 0.743820 -0.698689 2 6 0 -0.707575 -0.743833 -0.698665 3 6 0 -1.858839 -1.415746 -0.073193 4 6 0 -2.896214 -0.728717 0.442722 5 6 0 -2.896247 0.728703 0.442658 6 6 0 -1.858893 1.415734 -0.073296 7 6 0 0.297791 1.480847 -1.207797 8 6 0 0.297790 -1.480858 -1.207801 9 1 0 -1.837111 -2.505933 -0.062604 10 1 0 -3.757061 -1.229618 0.884091 11 1 0 -3.757126 1.229604 0.883967 12 1 0 -1.837213 2.505923 -0.062798 13 1 0 0.322825 2.560743 -1.143090 14 1 0 1.123863 -1.089384 -1.786871 15 16 0 1.884790 -0.000003 0.487180 16 8 0 3.111264 -0.000035 -0.206126 17 8 0 1.393707 0.000081 1.804308 18 1 0 0.322843 -2.560752 -1.143071 19 1 0 1.123893 1.089375 -1.786826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487652 0.000000 3 C 2.525935 1.472444 0.000000 4 C 2.874243 2.468427 1.346968 0.000000 5 C 2.468428 2.874242 2.437412 1.457420 0.000000 6 C 1.472444 2.525935 2.831479 2.437412 1.346968 7 C 1.346545 2.493827 3.785317 4.219959 3.673092 8 C 2.493826 1.346545 2.437749 3.673091 4.219958 9 H 3.498760 2.187561 1.090455 2.129683 3.440920 10 H 3.962189 3.469938 2.134077 1.089388 2.184236 11 H 3.469939 3.962188 3.393747 2.184236 1.089388 12 H 2.187561 3.498760 3.921742 3.440920 2.129683 13 H 2.135521 3.489908 4.660128 4.868014 4.029068 14 H 2.810513 2.158184 3.455389 4.611093 4.943432 15 S 2.946179 2.946161 4.041424 4.836424 4.836457 16 O 3.921677 3.921652 5.169509 6.086195 6.086228 17 O 3.351652 3.351666 4.013556 4.559439 4.559462 18 H 3.489908 2.135522 2.686153 4.029072 4.868018 19 H 2.158187 2.810519 4.255450 4.943440 4.611097 6 7 8 9 10 6 C 0.000000 7 C 2.437749 0.000000 8 C 3.785317 2.961705 0.000000 9 H 3.921742 4.665157 2.630599 0.000000 10 H 3.393747 5.307018 4.569568 2.492272 0.000000 11 H 2.134077 4.569568 5.307018 4.305425 2.459222 12 H 1.090455 2.630598 4.665158 5.011856 4.305425 13 H 2.686149 1.082122 4.042197 5.612840 5.926362 14 H 4.255442 2.761124 1.082114 3.707704 5.565709 15 S 4.041486 2.753984 2.753991 4.520453 5.787917 16 O 5.169575 3.333464 3.333441 5.548561 7.062176 17 O 4.013587 3.530789 3.530866 4.494847 5.374884 18 H 4.660132 4.042195 1.082122 2.415743 4.746254 19 H 3.455389 1.082114 2.761126 4.966561 6.027872 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 4.746250 2.415740 0.000000 14 H 6.027862 4.966551 3.792036 0.000000 15 S 5.787969 4.520559 3.413932 2.633831 0.000000 16 O 7.062230 5.548675 3.900112 2.763186 1.408868 17 O 5.374927 4.494906 4.048571 3.762488 1.405698 18 H 5.926367 5.612845 5.121495 1.794724 3.413918 19 H 5.565712 3.707699 1.794723 2.178758 2.633783 16 17 18 19 16 O 0.000000 17 O 2.644209 0.000000 18 H 3.900055 4.048662 0.000000 19 H 2.763163 3.762393 3.792035 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8080144 0.6663496 0.6356561 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3631496679 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.648633714604E-02 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 -0.000666800 0.000040871 -0.000976604 2 6 -0.000666722 -0.000040785 -0.000976484 3 6 -0.000264607 -0.000002412 -0.000130513 4 6 0.000048933 -0.000006095 0.000504017 5 6 0.000049006 0.000006099 0.000504291 6 6 -0.000264590 0.000002447 -0.000130263 7 6 -0.001754678 0.000008338 -0.002900500 8 6 -0.001754484 -0.000008335 -0.002899978 9 1 -0.000015622 0.000000678 -0.000000228 10 1 0.000032223 0.000001504 0.000092504 11 1 0.000032244 -0.000001507 0.000092560 12 1 -0.000015616 -0.000000675 -0.000000179 13 1 -0.000208412 -0.000018913 -0.000400318 14 1 -0.000121599 0.000042983 -0.000163856 15 16 0.003877676 -0.000000265 0.005126053 16 8 0.000604299 0.000000143 0.000612509 17 8 0.001418752 0.000000016 0.002211103 18 1 -0.000208391 0.000018898 -0.000400236 19 1 -0.000121614 -0.000042991 -0.000163879 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126053 RMS 0.001154219 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 = 0.003855420 at pt 47 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.41947 # 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 -0.711229 0.743929 -0.703899 2 6 0 -0.711217 -0.743941 -0.703874 3 6 0 -1.860298 -1.415784 -0.073969 4 6 0 -2.895874 -0.728769 0.445423 5 6 0 -2.895907 0.728756 0.445360 6 6 0 -1.860352 1.415772 -0.074071 7 6 0 0.288998 1.480671 -1.222558 8 6 0 0.288998 -1.480682 -1.222559 9 1 0 -1.838192 -2.505945 -0.062849 10 1 0 -3.755061 -1.229577 0.890085 11 1 0 -3.755124 1.229563 0.889964 12 1 0 -1.838294 2.505935 -0.063040 13 1 0 0.310916 2.560977 -1.166646 14 1 0 1.116751 -1.086041 -1.796851 15 16 0 1.891980 -0.000003 0.496886 16 8 0 3.113661 -0.000035 -0.203563 17 8 0 1.399556 0.000081 1.812918 18 1 0 0.310936 -2.560986 -1.166623 19 1 0 1.116782 1.086031 -1.796807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487870 0.000000 3 C 2.526169 1.472597 0.000000 4 C 2.874448 2.468571 1.346913 0.000000 5 C 2.468571 2.874447 2.437466 1.457525 0.000000 6 C 1.472597 2.526169 2.831556 2.437465 1.346913 7 C 1.346199 2.493664 3.785258 4.219857 3.673003 8 C 2.493663 1.346199 2.437816 3.673002 4.219856 9 H 3.498952 2.187611 1.090442 2.129644 3.440977 10 H 3.962376 3.470092 2.134057 1.089374 2.184260 11 H 3.470092 3.962375 3.393729 2.184260 1.089374 12 H 2.187611 3.498952 3.921796 3.440977 2.129644 13 H 2.135552 3.490186 4.660766 4.868747 4.029803 14 H 2.807997 2.157104 3.455413 4.610488 4.941905 15 S 2.961759 2.961740 4.050914 4.843273 4.843306 16 O 3.928563 3.928537 5.173143 6.088247 6.088280 17 O 3.367950 3.367963 4.023887 4.566397 4.566419 18 H 3.490186 2.135553 2.686938 4.029806 4.868750 19 H 2.157106 2.808003 4.253264 4.941913 4.610491 6 7 8 9 10 6 C 0.000000 7 C 2.437815 0.000000 8 C 3.785258 2.961353 0.000000 9 H 3.921796 4.665079 2.630785 0.000000 10 H 3.393728 5.306894 4.569544 2.492305 0.000000 11 H 2.134057 4.569544 5.306893 4.305404 2.459140 12 H 1.090442 2.630783 4.665080 5.011880 4.305403 13 H 2.686935 1.081974 4.042105 5.613442 5.927108 14 H 4.253256 2.757353 1.082002 3.708717 5.565499 15 S 4.050977 2.778207 2.778211 4.528491 5.792714 16 O 5.173209 3.348068 3.348043 5.551598 7.063086 17 O 4.023917 3.555221 3.555295 4.503519 5.379011 18 H 4.660769 4.042104 1.081974 2.416629 4.747107 19 H 3.455413 1.082002 2.757355 4.963948 6.026299 11 12 13 14 15 11 H 0.000000 12 H 2.492304 0.000000 13 H 4.747104 2.416626 0.000000 14 H 6.026290 4.963939 3.787779 0.000000 15 S 5.792766 4.528597 3.438855 2.653618 0.000000 16 O 7.063139 5.551711 3.916847 2.775901 1.408238 17 O 5.379052 4.503576 4.076901 3.780221 1.405141 18 H 5.927112 5.613446 5.121963 1.794990 3.438837 19 H 5.565502 3.708712 1.794989 2.172072 2.653570 16 17 18 19 16 O 0.000000 17 O 2.646574 0.000000 18 H 3.916788 4.076987 0.000000 19 H 2.775878 3.780128 3.787778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7955265 0.6633161 0.6344660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0548112687 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.697939637928E-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= 34 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 -0.000678159 0.000031844 -0.000983758 2 6 -0.000678095 -0.000031782 -0.000983659 3 6 -0.000267760 -0.000005405 -0.000169591 4 6 0.000073639 -0.000006314 0.000507904 5 6 0.000073702 0.000006329 0.000508142 6 6 -0.000267740 0.000005434 -0.000169367 7 6 -0.001560053 -0.000066945 -0.002603083 8 6 -0.001559882 0.000066930 -0.002602640 9 1 -0.000017545 0.000000282 -0.000007871 10 1 0.000035497 0.000001666 0.000093344 11 1 0.000035515 -0.000001668 0.000093391 12 1 -0.000017539 -0.000000280 -0.000007829 13 1 -0.000174227 -0.000022285 -0.000345413 14 1 -0.000115240 0.000045596 -0.000160014 15 16 0.003346776 -0.000000246 0.004563185 16 8 0.000569220 0.000000148 0.000675963 17 8 0.001491352 0.000000027 0.002096677 18 1 -0.000174208 0.000022271 -0.000345345 19 1 -0.000115254 -0.000045604 -0.000160037 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563185 RMS 0.001041578 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 = 0.003484346 at pt 47 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.66371 # 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 -0.715252 0.744009 -0.709639 2 6 0 -0.715240 -0.744021 -0.709614 3 6 0 -1.861904 -1.415846 -0.075050 4 6 0 -2.895372 -0.728816 0.448407 5 6 0 -2.895405 0.728803 0.448346 6 6 0 -1.861958 1.415834 -0.075150 7 6 0 0.280394 1.480153 -1.237120 8 6 0 0.280395 -1.480164 -1.237119 9 1 0 -1.839517 -2.505982 -0.063641 10 1 0 -3.752694 -1.229534 0.896727 11 1 0 -3.752757 1.229520 0.896609 12 1 0 -1.839619 2.505972 -0.063830 13 1 0 0.299914 2.560737 -1.189017 14 1 0 1.109295 -1.082415 -1.807430 15 16 0 1.898795 -0.000004 0.506388 16 8 0 3.116140 -0.000034 -0.200508 17 8 0 1.406252 0.000081 1.821887 18 1 0 0.299935 -2.560747 -1.188990 19 1 0 1.109325 1.082404 -1.807388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488029 0.000000 3 C 2.526358 1.472705 0.000000 4 C 2.874579 2.468648 1.346875 0.000000 5 C 2.468648 2.874578 2.437536 1.457619 0.000000 6 C 1.472705 2.526358 2.831680 2.437536 1.346875 7 C 1.345904 2.493291 3.785057 4.219720 3.673013 8 C 2.493290 1.345904 2.438030 3.673012 4.219719 9 H 3.499103 2.187644 1.090426 2.129633 3.441055 10 H 3.962491 3.470185 2.134045 1.089362 2.184279 11 H 3.470185 3.962490 3.393729 2.184279 1.089362 12 H 2.187644 3.499103 3.921897 3.441055 2.129633 13 H 2.135619 3.490242 4.661286 4.869514 4.030757 14 H 2.805341 2.156070 3.455480 4.609901 4.940309 15 S 2.977502 2.977482 4.060239 4.849594 4.849627 16 O 3.936036 3.936010 5.176986 6.090196 6.090229 17 O 3.385681 3.385693 4.035352 4.574026 4.574047 18 H 3.490242 2.135620 2.687975 4.030759 4.869517 19 H 2.156072 2.805347 4.250935 4.940316 4.609905 6 7 8 9 10 6 C 0.000000 7 C 2.438029 0.000000 8 C 3.785057 2.960317 0.000000 9 H 3.921897 4.664799 2.631232 0.000000 10 H 3.393729 5.306742 4.569674 2.492363 0.000000 11 H 2.134045 4.569675 5.306741 4.305408 2.459053 12 H 1.090426 2.631230 4.664799 5.011954 4.305407 13 H 2.687972 1.081830 4.041235 5.613847 5.927910 14 H 4.250928 2.753013 1.081913 3.709830 5.565344 15 S 4.060302 2.801768 2.801769 4.536500 5.796847 16 O 5.177052 3.362584 3.362559 5.554912 7.063744 17 O 4.035382 3.579901 3.579972 4.513379 5.383549 18 H 4.661289 4.041233 1.081830 2.417987 4.748278 19 H 3.455480 1.081912 2.753014 4.961132 6.024659 11 12 13 14 15 11 H 0.000000 12 H 2.492362 0.000000 13 H 4.748275 2.417984 0.000000 14 H 6.024651 4.961125 3.782867 0.000000 15 S 5.796899 4.536607 3.462400 2.673700 0.000000 16 O 7.063796 5.555024 3.932662 2.789475 1.407704 17 O 5.383589 4.513435 4.104447 3.798937 1.404684 18 H 5.927912 5.613850 5.121483 1.795271 3.462378 19 H 5.565346 3.709826 1.795270 2.164819 2.673654 16 17 18 19 16 O 0.000000 17 O 2.648357 0.000000 18 H 3.932602 4.104529 0.000000 19 H 2.789452 3.798845 3.782866 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7831683 0.6602569 0.6332838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7463128162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742738188256E-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= 34 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 -0.000675582 0.000024979 -0.000976866 2 6 -0.000675529 -0.000024937 -0.000976787 3 6 -0.000269768 -0.000006238 -0.000204546 4 6 0.000096240 -0.000006866 0.000505950 5 6 0.000096293 0.000006890 0.000506155 6 6 -0.000269742 0.000006260 -0.000204345 7 6 -0.001389795 -0.000106911 -0.002329842 8 6 -0.001389646 0.000106882 -0.002329468 9 1 -0.000019572 0.000000041 -0.000015045 10 1 0.000038390 0.000001829 0.000092979 11 1 0.000038405 -0.000001829 0.000093018 12 1 -0.000019565 -0.000000039 -0.000015007 13 1 -0.000146768 -0.000022709 -0.000297448 14 1 -0.000107930 0.000044592 -0.000153151 15 16 0.002876767 -0.000000231 0.004056415 16 8 0.000535630 0.000000153 0.000717019 17 8 0.001536868 0.000000037 0.001981534 18 1 -0.000146752 0.000022696 -0.000297393 19 1 -0.000107943 -0.000044600 -0.000153173 ------------------------------------------------------------------- Cartesian Forces: Max 0.004056415 RMS 0.000940874 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 = 0.003157849 at pt 71 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24424 NET REACTION COORDINATE UP TO THIS POINT = 3.90796 # 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 -0.719604 0.744067 -0.715867 2 6 0 -0.719591 -0.744079 -0.715842 3 6 0 -1.863659 -1.415922 -0.076453 4 6 0 -2.894698 -0.728859 0.451659 5 6 0 -2.894731 0.728846 0.451599 6 6 0 -1.863713 1.415911 -0.076552 7 6 0 0.271963 1.479420 -1.251431 8 6 0 0.271964 -1.479432 -1.251428 9 1 0 -1.841116 -2.506039 -0.065033 10 1 0 -3.749954 -1.229489 0.903982 11 1 0 -3.750016 1.229475 0.903867 12 1 0 -1.841217 2.506029 -0.065219 13 1 0 0.289665 2.560182 -1.210198 14 1 0 1.101595 -1.078697 -1.818442 15 16 0 1.905225 -0.000005 0.515667 16 8 0 3.118692 -0.000033 -0.196998 17 8 0 1.413767 0.000082 1.831186 18 1 0 0.289687 -2.560192 -1.210166 19 1 0 1.101624 1.078686 -1.818401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488147 0.000000 3 C 2.526513 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 1.472780 2.526512 2.831834 2.437617 1.346848 7 C 1.345652 2.492787 3.784768 4.219569 3.673095 8 C 2.492786 1.345652 2.438337 3.673094 4.219567 9 H 3.499223 2.187663 1.090409 2.129642 3.441146 10 H 3.962557 3.470238 2.134039 1.089353 2.184292 11 H 3.470238 3.962556 3.393744 2.184292 1.089353 12 H 2.187663 3.499223 3.922032 3.441146 2.129641 13 H 2.135711 3.490147 4.661715 4.870291 4.031841 14 H 2.802661 2.155091 3.455572 4.609350 4.938716 15 S 2.993334 2.993313 4.069388 4.855367 4.855399 16 O 3.944037 3.944011 5.181032 6.092028 6.092060 17 O 3.404742 3.404753 4.047922 4.582283 4.582304 18 H 3.490148 2.135712 2.689156 4.031843 4.870293 19 H 2.155092 2.802666 4.248571 4.938723 4.609353 6 7 8 9 10 6 C 0.000000 7 C 2.438337 0.000000 8 C 3.784767 2.958852 0.000000 9 H 3.922032 4.664389 2.631837 0.000000 10 H 3.393744 5.306582 4.569912 2.492435 0.000000 11 H 2.134038 4.569913 5.306581 4.305430 2.458964 12 H 1.090409 2.631836 4.664390 5.012068 4.305430 13 H 2.689154 1.081693 4.039863 5.614109 5.928734 14 H 4.248565 2.748409 1.081841 3.710970 5.565237 15 S 4.069451 2.824691 2.824690 4.544501 5.800299 16 O 5.181097 3.377052 3.377026 5.558523 7.064136 17 O 4.047952 3.604815 3.604884 4.524439 5.388466 18 H 4.661717 4.039862 1.081693 2.419625 4.749642 19 H 3.455572 1.081841 2.748411 4.958253 6.023027 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 4.749640 2.419622 0.000000 14 H 6.023019 4.958246 3.777649 0.000000 15 S 5.800351 4.544608 3.484709 2.693968 0.000000 16 O 7.064188 5.558635 3.947742 2.803796 1.407265 17 O 5.388504 4.524494 4.131312 3.818507 1.404322 18 H 5.928736 5.614112 5.120374 1.795556 3.484684 19 H 5.565239 3.710966 1.795555 2.157383 2.693924 16 17 18 19 16 O 0.000000 17 O 2.649585 0.000000 18 H 3.947682 4.131390 0.000000 19 H 2.803774 3.818417 3.777648 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7709235 0.6571851 0.6321048 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4375298947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783515694184E-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= 36 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 -0.000661857 0.000019731 -0.000957548 2 6 -0.000661816 -0.000019706 -0.000957486 3 6 -0.000270027 -0.000005274 -0.000233215 4 6 0.000115585 -0.000007639 0.000497610 5 6 0.000115631 0.000007671 0.000497785 6 6 -0.000269998 0.000005290 -0.000233033 7 6 -0.001242327 -0.000121410 -0.002082923 8 6 -0.001242198 0.000121370 -0.002082609 9 1 -0.000021456 -0.000000033 -0.000021278 10 1 0.000040743 0.000001980 0.000091350 11 1 0.000040756 -0.000001978 0.000091384 12 1 -0.000021449 0.000000034 -0.000021245 13 1 -0.000125068 -0.000021256 -0.000256174 14 1 -0.000100237 0.000041117 -0.000144543 15 16 0.002469093 -0.000000220 0.003608437 16 8 0.000502504 0.000000157 0.000737236 17 8 0.001557425 0.000000046 0.001866945 18 1 -0.000125055 0.000021244 -0.000256129 19 1 -0.000100249 -0.000041125 -0.000144563 ------------------------------------------------------------------- Cartesian Forces: Max 0.003608437 RMS 0.000851767 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 = 0.002902108 at pt 71 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24425 NET REACTION COORDINATE UP TO THIS POINT = 4.15221 # 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 -0.724231 0.744110 -0.722527 2 6 0 -0.724217 -0.744122 -0.722501 3 6 0 -1.865556 -1.416006 -0.078177 4 6 0 -2.893853 -0.728897 0.455150 5 6 0 -2.893885 0.728884 0.455091 6 6 0 -1.865610 1.415995 -0.078276 7 6 0 0.263684 1.478581 -1.265457 8 6 0 0.263687 -1.478593 -1.265452 9 1 0 -1.843001 -2.506109 -0.067036 10 1 0 -3.746853 -1.229445 0.911785 11 1 0 -3.746914 1.229432 0.911673 12 1 0 -1.843102 2.506100 -0.067219 13 1 0 0.280018 2.559447 -1.230222 14 1 0 1.093732 -1.075054 -1.829752 15 16 0 1.911279 -0.000005 0.524722 16 8 0 3.121303 -0.000032 -0.193090 17 8 0 1.422049 0.000082 1.840781 18 1 0 0.280040 -2.559458 -1.230187 19 1 0 1.093759 1.075042 -1.829713 --------------------------------------------------------------------- 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 1.472832 2.526640 2.832002 2.437702 1.346830 7 C 1.345436 2.492220 3.784433 4.219418 3.673224 8 C 2.492219 1.345435 2.438690 3.673223 4.219417 9 H 3.499320 2.187672 1.090393 2.129660 3.441243 10 H 3.962593 3.470267 2.134036 1.089345 2.184302 11 H 3.470268 3.962592 3.393767 2.184302 1.089345 12 H 2.187672 3.499320 3.922186 3.441243 2.129660 13 H 2.135818 3.489963 4.662073 4.871051 4.032977 14 H 2.800052 2.154172 3.455668 4.608843 4.937184 15 S 3.009194 3.009172 4.078361 4.860599 4.860631 16 O 3.952490 3.952464 5.185263 6.093731 6.093763 17 O 3.425002 3.425013 4.061533 4.591121 4.591141 18 H 3.489963 2.135819 2.690389 4.032978 4.871053 19 H 2.154174 2.800056 4.246262 4.937190 4.608846 6 7 8 9 10 6 C 0.000000 7 C 2.438690 0.000000 8 C 3.784433 2.957174 0.000000 9 H 3.922186 4.663914 2.632513 0.000000 10 H 3.393767 5.306430 4.570215 2.492511 0.000000 11 H 2.134036 4.570215 5.306429 4.305464 2.458877 12 H 1.090393 2.632512 4.663915 5.012209 4.305463 13 H 2.690386 1.081564 4.038227 5.614274 5.929552 14 H 4.246257 2.743804 1.081782 3.712073 5.565170 15 S 4.078425 2.847020 2.847017 4.552511 5.803085 16 O 5.185327 3.391497 3.391470 5.562430 7.064260 17 O 4.061562 3.629942 3.630009 4.536663 5.393729 18 H 4.662075 4.038226 1.081563 2.421378 4.751089 19 H 3.455669 1.081782 2.743805 4.955425 6.021461 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 4.751087 2.421375 0.000000 14 H 6.021454 4.955419 3.772421 0.000000 15 S 5.803136 4.552618 3.505943 2.714343 0.000000 16 O 7.064310 5.562541 3.962257 2.818755 1.406916 17 O 5.393766 4.536717 4.157601 3.838817 1.404050 18 H 5.929554 5.614277 5.118905 1.795836 3.505916 19 H 5.565173 3.712070 1.795835 2.150096 2.714301 16 17 18 19 16 O 0.000000 17 O 2.650301 0.000000 18 H 3.962197 4.157676 0.000000 19 H 2.818732 3.838728 3.772421 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7587832 0.6541120 0.6309248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1284784972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000337 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.820720182162E-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= 36 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 -0.000639920 0.000015704 -0.000927900 2 6 -0.000639887 -0.000015693 -0.000927853 3 6 -0.000268108 -0.000003100 -0.000254135 4 6 0.000130841 -0.000008548 0.000482821 5 6 0.000130882 0.000008584 0.000482972 6 6 -0.000268074 0.000003110 -0.000253972 7 6 -0.001115315 -0.000119558 -0.001862903 8 6 -0.001115204 0.000119512 -0.001862640 9 1 -0.000022990 0.000000048 -0.000026219 10 1 0.000042431 0.000002112 0.000088503 11 1 0.000042443 -0.000002109 0.000088531 12 1 -0.000022982 -0.000000047 -0.000026190 13 1 -0.000108014 -0.000018799 -0.000221082 14 1 -0.000092613 0.000036281 -0.000135203 15 16 0.002122192 -0.000000211 0.003218648 16 8 0.000469076 0.000000161 0.000738821 17 8 0.001555867 0.000000053 0.001754067 18 1 -0.000108002 0.000018789 -0.000221045 19 1 -0.000092623 -0.000036289 -0.000135222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003218648 RMS 0.000773436 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 = 0.002746389 at pt 71 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 4.39647 # 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 -0.729080 0.744142 -0.729555 2 6 0 -0.729066 -0.744154 -0.729529 3 6 0 -1.867584 -1.416091 -0.080205 4 6 0 -2.892846 -0.728931 0.458837 5 6 0 -2.892878 0.728918 0.458779 6 6 0 -1.867637 1.416080 -0.080302 7 6 0 0.255537 1.477718 -1.279181 8 6 0 0.255540 -1.477731 -1.279174 9 1 0 -1.845166 -2.506187 -0.069620 10 1 0 -3.743418 -1.229404 0.920046 11 1 0 -3.743478 1.229391 0.919936 12 1 0 -1.845266 2.506178 -0.069801 13 1 0 0.270833 2.558637 -1.249155 14 1 0 1.085762 -1.071606 -1.841260 15 16 0 1.916983 -0.000006 0.533564 16 8 0 3.123952 -0.000031 -0.188851 17 8 0 1.431033 0.000082 1.850633 18 1 0 0.270857 -2.558648 -1.249117 19 1 0 1.085789 1.071593 -1.841223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488296 0.000000 3 C 2.526747 1.472869 0.000000 4 C 2.874735 2.468681 1.346818 0.000000 5 C 2.468682 2.874734 2.437784 1.457848 0.000000 6 C 1.472869 2.526747 2.832171 2.437785 1.346818 7 C 1.345249 2.491642 3.784087 4.219280 3.673380 8 C 2.491641 1.345249 2.439053 3.673379 4.219278 9 H 3.499400 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 3.922346 3.441339 2.129681 13 H 2.135931 3.489733 4.662374 4.871776 4.034102 14 H 2.797585 2.153317 3.455754 4.608383 4.935751 15 S 3.025041 3.025018 4.087169 4.865323 4.865355 16 O 3.961314 3.961287 5.189648 6.095297 6.095328 17 O 3.446314 3.446324 4.076095 4.600487 4.600507 18 H 3.489733 2.135932 2.691602 4.034103 4.871777 19 H 2.153318 2.797589 4.244074 4.935757 4.608386 6 7 8 9 10 6 C 0.000000 7 C 2.439053 0.000000 8 C 3.784087 2.955449 0.000000 9 H 3.922346 4.663421 2.633194 0.000000 10 H 3.393794 5.306294 4.570547 2.492584 0.000000 11 H 2.134035 4.570547 5.306292 4.305503 2.458796 12 H 1.090379 2.633192 4.663421 5.012366 4.305503 13 H 2.691600 1.081444 4.036508 5.614374 5.930337 14 H 4.244069 2.739390 1.081733 3.713094 5.565132 15 S 4.087233 2.868817 2.868812 4.560541 5.805249 16 O 5.189712 3.405931 3.405904 5.566611 7.064118 17 O 4.076123 3.655262 3.655326 4.549971 5.399311 18 H 4.662375 4.036507 1.081444 2.423121 4.752532 19 H 3.455754 1.081733 2.739391 4.952735 6.020003 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 4.752530 2.423118 0.000000 14 H 6.019996 4.952730 3.767407 0.000000 15 S 5.805300 4.560649 3.526265 2.734784 0.000000 16 O 7.064168 5.566721 3.976344 2.834245 1.406648 17 O 5.399348 4.550024 4.183414 3.859768 1.403859 18 H 5.930338 5.614376 5.117285 1.796106 3.526235 19 H 5.565134 3.713092 1.796105 2.143199 2.734743 16 17 18 19 16 O 0.000000 17 O 2.650561 0.000000 18 H 3.976284 4.183487 0.000000 19 H 2.834223 3.859680 3.767407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7467456 0.6510459 0.6297402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8193010489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.854752687991E-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=6.87D-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 -0.000612424 0.000012618 -0.000890178 2 6 -0.000612400 -0.000012619 -0.000890140 3 6 -0.000263775 -0.000000324 -0.000266773 4 6 0.000141532 -0.000009484 0.000462051 5 6 0.000141569 0.000009523 0.000462182 6 6 -0.000263739 0.000000331 -0.000266625 7 6 -0.001006176 -0.000108733 -0.001669087 8 6 -0.001006084 0.000108682 -0.001668869 9 1 -0.000024032 0.000000248 -0.000029691 10 1 0.000043380 0.000002221 0.000084577 11 1 0.000043391 -0.000002217 0.000084601 12 1 -0.000024024 -0.000000248 -0.000029664 13 1 -0.000094556 -0.000015984 -0.000191528 14 1 -0.000085387 0.000030997 -0.000125857 15 16 0.001832229 -0.000000204 0.002883936 16 8 0.000434950 0.000000162 0.000724407 17 8 0.001535490 0.000000062 0.001644029 18 1 -0.000094548 0.000015975 -0.000191499 19 1 -0.000085396 -0.000031004 -0.000125874 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883936 RMS 0.000704780 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 = 0.002712793 at pt 71 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 4.64074 # 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 -0.734105 0.744166 -0.736882 2 6 0 -0.734091 -0.744178 -0.736855 3 6 0 -1.869725 -1.416171 -0.082500 4 6 0 -2.891696 -0.728960 0.462669 5 6 0 -2.891727 0.728948 0.462612 6 6 0 -1.869778 1.416160 -0.082596 7 6 0 0.247498 1.476887 -1.292608 8 6 0 0.247501 -1.476900 -1.292599 9 1 0 -1.847585 -2.506268 -0.072721 10 1 0 -3.739691 -1.229367 0.928658 11 1 0 -3.739750 1.229355 0.928551 12 1 0 -1.847684 2.506259 -0.072899 13 1 0 0.261998 2.557822 -1.267091 14 1 0 1.077719 -1.068426 -1.852905 15 16 0 1.922375 -0.000006 0.542218 16 8 0 3.126613 -0.000030 -0.184359 17 8 0 1.440643 0.000083 1.860707 18 1 0 0.262022 -2.557833 -1.267050 19 1 0 1.077746 1.068413 -1.852869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488344 0.000000 3 C 2.526836 1.472895 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874754 2.437861 1.457908 0.000000 6 C 1.472895 2.526836 2.832331 2.437862 1.346808 7 C 1.345086 2.491086 3.783752 4.219158 3.673546 8 C 2.491085 1.345086 2.439401 3.673546 4.219157 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 3.922503 3.441429 2.129702 13 H 2.136046 3.489491 4.662630 4.872452 4.035174 14 H 2.795301 2.152524 3.455819 4.607969 4.934438 15 S 3.040851 3.040828 4.095829 4.869597 4.869629 16 O 3.970422 3.970396 5.194153 6.096722 6.096753 17 O 3.468523 3.468533 4.091499 4.610333 4.610351 18 H 3.489491 2.136046 2.692749 4.035175 4.872453 19 H 2.152526 2.795304 4.242045 4.934443 4.607971 6 7 8 9 10 6 C 0.000000 7 C 2.439401 0.000000 8 C 3.783751 2.953786 0.000000 9 H 3.922503 4.662941 2.633836 0.000000 10 H 3.393821 5.306177 4.570882 2.492649 0.000000 11 H 2.134036 4.570883 5.306175 4.305544 2.458722 12 H 1.090366 2.633835 4.662941 5.012526 4.305544 13 H 2.692748 1.081333 4.034828 5.614434 5.931073 14 H 4.242040 2.735291 1.081691 3.714007 5.565109 15 S 4.095894 2.890158 2.890150 4.568599 5.806863 16 O 5.194216 3.420351 3.420325 5.571027 7.063725 17 O 4.091526 3.680752 3.680815 4.564250 5.405194 18 H 4.662631 4.034827 1.081333 2.424773 4.753910 19 H 3.455820 1.081690 2.735292 4.950235 6.018669 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 4.753909 2.424770 0.000000 14 H 6.018663 4.950230 3.762746 0.000000 15 S 5.806914 4.568707 3.545834 2.755281 0.000000 16 O 7.063774 5.571135 3.990105 2.850172 1.406451 17 O 5.405229 4.564301 4.208842 3.881280 1.403737 18 H 5.931074 5.614435 5.115655 1.796364 3.545801 19 H 5.565111 3.714005 1.796363 2.136839 2.755242 16 17 18 19 16 O 0.000000 17 O 2.650432 0.000000 18 H 3.990045 4.208913 0.000000 19 H 2.850150 3.881194 3.762745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7348139 0.6479922 0.6285481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5102152688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885964771385E-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 -0.000581532 0.000010280 -0.000846605 2 6 -0.000581514 -0.000010290 -0.000846577 3 6 -0.000257028 0.000002547 -0.000271464 4 6 0.000147576 -0.000010361 0.000436218 5 6 0.000147609 0.000010401 0.000436331 6 6 -0.000256990 -0.000002545 -0.000271331 7 6 -0.000912418 -0.000094206 -0.001499831 8 6 -0.000912341 0.000094151 -0.001499651 9 1 -0.000024522 0.000000519 -0.000031693 10 1 0.000043569 0.000002304 0.000079777 11 1 0.000043579 -0.000002301 0.000079797 12 1 -0.000024514 -0.000000519 -0.000031669 13 1 -0.000083823 -0.000013233 -0.000166820 14 1 -0.000078770 0.000025888 -0.000116959 15 16 0.001593818 -0.000000198 0.002599456 16 8 0.000400062 0.000000164 0.000696901 17 8 0.001499833 0.000000067 0.001537890 18 1 -0.000083815 0.000013225 -0.000166796 19 1 -0.000078777 -0.000025895 -0.000116973 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599456 RMS 0.000644594 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 = 0.002804125 at pt 71 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 4.88501 # 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 -0.739266 0.744184 -0.744440 2 6 0 -0.739252 -0.744196 -0.744414 3 6 0 -1.871961 -1.416244 -0.085019 4 6 0 -2.890427 -0.728986 0.466591 5 6 0 -2.890458 0.728974 0.466535 6 6 0 -1.872014 1.416233 -0.085114 7 6 0 0.239544 1.476119 -1.305756 8 6 0 0.239548 -1.476132 -1.305746 9 1 0 -1.850223 -2.506346 -0.076247 10 1 0 -3.735726 -1.229334 0.937506 11 1 0 -3.735784 1.229322 0.937401 12 1 0 -1.850321 2.506337 -0.076422 13 1 0 0.253418 2.557046 -1.284140 14 1 0 1.069617 -1.065546 -1.864652 15 16 0 1.927507 -0.000007 0.550721 16 8 0 3.129259 -0.000029 -0.179696 17 8 0 1.450801 0.000083 1.870967 18 1 0 0.253443 -2.557058 -1.284097 19 1 0 1.069642 1.065532 -1.864618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488380 0.000000 3 C 2.526911 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 2.832476 2.437931 1.346800 7 C 1.344944 2.490572 3.783439 4.219054 3.673711 8 C 2.490571 1.344944 2.439719 3.673710 4.219053 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 3.962636 3.393847 2.184322 1.089330 12 H 2.187664 3.499522 3.922650 3.441511 2.129720 13 H 2.136157 3.489255 4.662849 4.873072 4.036170 14 H 2.793216 2.151792 3.455859 4.607593 4.933247 15 S 3.056623 3.056599 4.104370 4.873497 4.873529 16 O 3.979734 3.979708 5.198734 6.098007 6.098037 17 O 3.491480 3.491490 4.107628 4.620613 4.620631 18 H 3.489255 2.136158 2.693805 4.036171 4.873072 19 H 2.151793 2.793219 4.240190 4.933252 4.607596 6 7 8 9 10 6 C 0.000000 7 C 2.439719 0.000000 8 C 3.783439 2.952251 0.000000 9 H 3.922649 4.662494 2.634416 0.000000 10 H 3.393847 5.306079 4.571202 2.492705 0.000000 11 H 2.134037 4.571203 5.306077 4.305583 2.458656 12 H 1.090355 2.634416 4.662494 5.012683 4.305583 13 H 2.693804 1.081232 4.033260 5.614468 5.931750 14 H 4.240185 2.731565 1.081653 3.714803 5.565091 15 S 4.104434 2.911129 2.911120 4.576687 5.808017 16 O 5.198796 3.434746 3.434719 5.575623 7.063098 17 O 4.107655 3.706399 3.706460 4.579365 5.411365 18 H 4.662850 4.033259 1.081232 2.426290 4.755191 19 H 3.455860 1.081652 2.731565 4.947948 6.017464 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 4.755190 2.426288 0.000000 14 H 6.017458 4.947944 3.758503 0.000000 15 S 5.808067 4.576795 3.564802 2.775856 0.000000 16 O 7.063146 5.575729 4.003610 2.866449 1.406313 17 O 5.411399 4.579415 4.233968 3.903296 1.403673 18 H 5.931751 5.614470 5.114104 1.796606 3.564766 19 H 5.565093 3.714801 1.796605 2.131078 2.775818 16 17 18 19 16 O 0.000000 17 O 2.649989 0.000000 18 H 4.003551 4.234037 0.000000 19 H 2.866427 3.903211 3.758503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7229934 0.6449531 0.6273457 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2014509270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914661070891E-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=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 -0.000548919 0.000008537 -0.000799250 2 6 -0.000548909 -0.000008555 -0.000799231 3 6 -0.000248063 0.000005173 -0.000269233 4 6 0.000149220 -0.000011082 0.000406544 5 6 0.000149250 0.000011122 0.000406644 6 6 -0.000248023 -0.000005173 -0.000269113 7 6 -0.000831780 -0.000079244 -0.001352868 8 6 -0.000831718 0.000079189 -0.001352720 9 1 -0.000024469 0.000000808 -0.000032370 10 1 0.000043035 0.000002359 0.000074345 11 1 0.000043044 -0.000002356 0.000074362 12 1 -0.000024462 -0.000000809 -0.000032350 13 1 -0.000075140 -0.000010778 -0.000146260 14 1 -0.000072856 0.000021306 -0.000108755 15 16 0.001400634 -0.000000195 0.002359347 16 8 0.000364668 0.000000166 0.000659301 17 8 0.001452487 0.000000073 0.001436615 18 1 -0.000075134 0.000010770 -0.000146240 19 1 -0.000072863 -0.000021313 -0.000108768 ------------------------------------------------------------------- Cartesian Forces: Max 0.002359347 RMS 0.000591714 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 = 0.002995935 at pt 72 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.12930 # 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 -0.744529 0.744198 -0.752166 2 6 0 -0.744515 -0.744210 -0.752139 3 6 0 -1.874270 -1.416308 -0.087713 4 6 0 -2.889068 -0.729009 0.470547 5 6 0 -2.889099 0.728997 0.470492 6 6 0 -1.874323 1.416297 -0.087806 7 6 0 0.231651 1.475428 -1.318655 8 6 0 0.231656 -1.475442 -1.318643 9 1 0 -1.853033 -2.506420 -0.080094 10 1 0 -3.731580 -1.229305 0.946476 11 1 0 -3.731638 1.229294 0.946373 12 1 0 -1.853130 2.506410 -0.080267 13 1 0 0.245021 2.556331 -1.300423 14 1 0 1.061451 -1.062965 -1.876495 15 16 0 1.932436 -0.000008 0.559115 16 8 0 3.131862 -0.000028 -0.174944 17 8 0 1.461429 0.000084 1.881385 18 1 0 0.245047 -2.556344 -1.300378 19 1 0 1.061476 1.062950 -1.876462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488408 0.000000 3 C 2.526974 1.472931 0.000000 4 C 2.874789 2.468664 1.346792 0.000000 5 C 2.468664 2.874788 2.437991 1.458005 0.000000 6 C 1.472931 2.526974 2.832605 2.437991 1.346792 7 C 1.344818 2.490108 3.783155 4.218966 3.673865 8 C 2.490107 1.344818 2.440002 3.673865 4.218965 9 H 3.499568 2.187656 1.090345 2.129733 3.441583 10 H 3.962647 3.470327 2.134038 1.089326 2.184327 11 H 3.470328 3.962647 3.393870 2.184327 1.089327 12 H 2.187656 3.499568 3.922782 3.441584 2.129733 13 H 2.136264 3.489036 4.663038 4.873634 4.037078 14 H 2.791329 2.151115 3.455873 4.607248 4.932172 15 S 3.072368 3.072343 4.112822 4.877109 4.877141 16 O 3.989168 3.989143 5.203347 6.099153 6.099183 17 O 3.515046 3.515056 4.124367 4.631292 4.631310 18 H 3.489036 2.136265 2.694762 4.037079 4.873634 19 H 2.151116 2.791332 4.238508 4.932176 4.607251 6 7 8 9 10 6 C 0.000000 7 C 2.440002 0.000000 8 C 3.783155 2.950870 0.000000 9 H 3.922782 4.662087 2.634928 0.000000 10 H 3.393870 5.305997 4.571498 2.492751 0.000000 11 H 2.134038 4.571498 5.305996 4.305618 2.458599 12 H 1.090345 2.634927 4.662087 5.012830 4.305618 13 H 2.694761 1.081140 4.031837 5.614488 5.932365 14 H 4.238504 2.728222 1.081618 3.715486 5.565069 15 S 4.112887 2.931826 2.931815 4.584808 5.808813 16 O 5.203408 3.449097 3.449071 5.580338 7.062262 17 O 4.124393 3.732191 3.732251 4.595173 5.417823 18 H 4.663039 4.031836 1.081139 2.427658 4.756359 19 H 3.455873 1.081617 2.728222 4.945877 6.016378 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 4.756358 2.427656 0.000000 14 H 6.016373 4.945873 3.754693 0.000000 15 S 5.808863 4.584916 3.583311 2.796550 0.000000 16 O 7.062310 5.580443 4.016905 2.883004 1.406224 17 O 5.417855 4.595221 4.258868 3.925776 1.403654 18 H 5.932366 5.614490 5.112676 1.796833 3.583274 19 H 5.565071 3.715484 1.796833 2.125914 2.796513 16 17 18 19 16 O 0.000000 17 O 2.649308 0.000000 18 H 4.016846 4.258935 0.000000 19 H 2.882982 3.925693 3.754693 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7112898 0.6419285 0.6261302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8932006192 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941105413824E-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=8.19D-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 -0.000515833 0.000007272 -0.000749975 2 6 -0.000515826 -0.000007293 -0.000749961 3 6 -0.000237248 0.000007360 -0.000261502 4 6 0.000146977 -0.000011576 0.000374387 5 6 0.000147006 0.000011614 0.000374475 6 6 -0.000237207 -0.000007363 -0.000261396 7 6 -0.000762286 -0.000065570 -0.001225623 8 6 -0.000762240 0.000065513 -0.001225504 9 1 -0.000023934 0.000001073 -0.000031959 10 1 0.000041860 0.000002383 0.000068537 11 1 0.000041868 -0.000002379 0.000068552 12 1 -0.000023926 -0.000001074 -0.000031941 13 1 -0.000068016 -0.000008707 -0.000129182 14 1 -0.000067664 0.000017390 -0.000101339 15 16 0.001245938 -0.000000194 0.002157322 16 8 0.000329250 0.000000167 0.000614604 17 8 0.001396964 0.000000080 0.001341023 18 1 -0.000068012 0.000008700 -0.000129166 19 1 -0.000067669 -0.000017396 -0.000101350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157322 RMS 0.000545101 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 = 0.003247028 at pt 72 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 5.37359 # 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 -0.749865 0.744208 -0.760002 2 6 0 -0.749851 -0.744221 -0.759975 3 6 0 -1.876633 -1.416364 -0.090532 4 6 0 -2.887651 -0.729028 0.474483 5 6 0 -2.887681 0.729017 0.474429 6 6 0 -1.876685 1.416353 -0.090624 7 6 0 0.223797 1.474817 -1.331340 8 6 0 0.223802 -1.474832 -1.331327 9 1 0 -1.855968 -2.506486 -0.084159 10 1 0 -3.727314 -1.229279 0.955459 11 1 0 -3.727371 1.229269 0.955358 12 1 0 -1.856065 2.506476 -0.084330 13 1 0 0.236749 2.555686 -1.316057 14 1 0 1.053209 -1.060665 -1.888441 15 16 0 1.937220 -0.000009 0.567445 16 8 0 3.134394 -0.000027 -0.170179 17 8 0 1.472459 0.000084 1.891938 18 1 0 0.236775 -2.555699 -1.316009 19 1 0 1.053233 1.060649 -1.888409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488429 0.000000 3 C 2.527027 1.472945 0.000000 4 C 2.874805 2.468665 1.346785 0.000000 5 C 2.468665 2.874805 2.438044 1.458045 0.000000 6 C 1.472945 2.527027 2.832716 2.438044 1.346785 7 C 1.344706 2.489695 3.782901 4.218891 3.674005 8 C 2.489694 1.344706 2.440250 3.674005 4.218890 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 2.136365 3.488838 4.663204 4.874141 4.037898 14 H 2.789627 2.150488 3.455861 4.606926 4.931200 15 S 3.088107 3.088082 4.121222 4.880522 4.880554 16 O 3.998655 3.998630 5.207950 6.100168 6.100197 17 O 3.539100 3.539110 4.141609 4.642342 4.642359 18 H 3.488838 2.136366 2.695621 4.037899 4.874142 19 H 2.150489 2.789629 4.236988 4.931204 4.606929 6 7 8 9 10 6 C 0.000000 7 C 2.440250 0.000000 8 C 3.782900 2.949649 0.000000 9 H 3.922899 4.661723 2.635372 0.000000 10 H 3.393890 5.305928 4.571762 2.492789 0.000000 11 H 2.134038 4.571763 5.305927 4.305648 2.458548 12 H 1.090337 2.635371 4.661723 5.012962 4.305648 13 H 2.695620 1.081054 4.030567 5.614501 5.932920 14 H 4.236985 2.725244 1.081585 3.716066 5.565034 15 S 4.121287 2.952340 2.952328 4.592961 5.809356 16 O 5.208010 3.463384 3.463359 5.585110 7.061243 17 O 4.141634 3.758126 3.758185 4.611538 5.424571 18 H 4.663205 4.030567 1.081054 2.428879 4.757411 19 H 3.455861 1.081585 2.725244 4.944009 6.015397 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 4.757411 2.428877 0.000000 14 H 6.015392 4.944005 3.751296 0.000000 15 S 5.809406 4.593070 3.601493 2.817418 0.000000 16 O 7.061290 5.585213 4.030018 2.899777 1.406170 17 O 5.424603 4.611584 4.283609 3.948699 1.403668 18 H 5.932921 5.614502 5.111385 1.797045 3.601454 19 H 5.565036 3.716065 1.797045 2.121313 2.817383 16 17 18 19 16 O 0.000000 17 O 2.648462 0.000000 18 H 4.029961 4.283675 0.000000 19 H 2.899754 3.948616 3.751296 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6997075 0.6389165 0.6248989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5855979361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965528552786E-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= 56 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 -0.000483194 0.000006385 -0.000700397 2 6 -0.000483185 -0.000006412 -0.000700386 3 6 -0.000225091 0.000009039 -0.000249851 4 6 0.000141549 -0.000011812 0.000341104 5 6 0.000141573 0.000011850 0.000341179 6 6 -0.000225051 -0.000009044 -0.000249764 7 6 -0.000702235 -0.000053863 -0.001115468 8 6 -0.000702209 0.000053804 -0.001115383 9 1 -0.000023012 0.000001284 -0.000030727 10 1 0.000040160 0.000002376 0.000062592 11 1 0.000040164 -0.000002370 0.000062598 12 1 -0.000023006 -0.000001285 -0.000030719 13 1 -0.000062095 -0.000007022 -0.000114977 14 1 -0.000063149 0.000014140 -0.000094705 15 16 0.001123060 -0.000000190 0.001987189 16 8 0.000294402 0.000000160 0.000565668 17 8 0.001336562 0.000000089 0.001251726 18 1 -0.000062092 0.000007016 -0.000114966 19 1 -0.000063152 -0.000014144 -0.000094712 ------------------------------------------------------------------- Cartesian Forces: Max 0.001987189 RMS 0.000503889 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 = 0.003515763 at pt 72 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.61789 # 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 -0.755253 0.744216 -0.767899 2 6 0 -0.755239 -0.744230 -0.767872 3 6 0 -1.879031 -1.416411 -0.093432 4 6 0 -2.886205 -0.729046 0.478352 5 6 0 -2.886235 0.729035 0.478299 6 6 0 -1.879082 1.416400 -0.093523 7 6 0 0.215961 1.474282 -1.343845 8 6 0 0.215966 -1.474297 -1.343831 9 1 0 -1.858983 -2.506544 -0.088344 10 1 0 -3.722986 -1.229257 0.964360 11 1 0 -3.723042 1.229247 0.964260 12 1 0 -1.859079 2.506534 -0.088514 13 1 0 0.228554 2.555110 -1.331149 14 1 0 1.044873 -1.058619 -1.900505 15 16 0 1.941914 -0.000009 0.575752 16 8 0 3.136829 -0.000025 -0.165469 17 8 0 1.483829 0.000085 1.902606 18 1 0 0.228580 -2.555124 -1.331100 19 1 0 1.044897 1.058602 -1.900474 --------------------------------------------------------------------- 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 2.489330 3.782674 4.218825 3.674128 8 C 2.489330 1.344606 2.440463 3.674128 4.218824 9 H 3.499637 2.187639 1.090330 2.129749 3.441700 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 2.136460 3.488663 4.663350 4.874597 4.038634 14 H 2.788093 2.149907 3.455827 4.606621 4.930317 15 S 3.103864 3.103839 4.129602 4.883821 4.883853 16 O 4.008132 4.008107 5.212503 6.101059 6.101088 17 O 3.563540 3.563549 4.159262 4.653744 4.653760 18 H 3.488663 2.136461 2.696389 4.038634 4.874597 19 H 2.149908 2.788096 4.235616 4.930320 4.606623 6 7 8 9 10 6 C 0.000000 7 C 2.440463 0.000000 8 C 3.782674 2.948578 0.000000 9 H 3.922999 4.661400 2.635753 0.000000 10 H 3.393905 5.305867 4.571994 2.492821 0.000000 11 H 2.134038 4.571994 5.305866 4.305674 2.458503 12 H 1.090330 2.635753 4.661400 5.013079 4.305673 13 H 2.696388 1.080976 4.029446 5.614509 5.933418 14 H 4.235613 2.722600 1.081555 3.716557 5.564984 15 S 4.129668 2.972759 2.972746 4.601147 5.809746 16 O 5.212562 3.477589 3.477565 5.589877 7.060070 17 O 4.159286 3.784203 3.784262 4.628333 5.431621 18 H 4.663350 4.029445 1.080976 2.429964 4.758354 19 H 3.455827 1.081555 2.722601 4.942328 6.014505 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 4.758353 2.429962 0.000000 14 H 6.014501 4.942324 3.748277 0.000000 15 S 5.809796 4.601256 3.619462 2.838518 0.000000 16 O 7.060116 5.589979 4.042968 2.916720 1.406141 17 O 5.431652 4.628378 4.308252 3.972051 1.403704 18 H 5.933419 5.614510 5.110234 1.797243 3.619421 19 H 5.564985 3.716555 1.797242 2.117222 2.838484 16 17 18 19 16 O 0.000000 17 O 2.647516 0.000000 18 H 4.042912 4.308318 0.000000 19 H 2.916696 3.971969 3.748276 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6882505 0.6359142 0.6236491 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2787223349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988135661066E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-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= 56 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 -0.000451704 0.000005773 -0.000651884 2 6 -0.000451707 -0.000005801 -0.000651881 3 6 -0.000212092 0.000010219 -0.000235739 4 6 0.000133677 -0.000011772 0.000307884 5 6 0.000133695 0.000011808 0.000307939 6 6 -0.000212060 -0.000010223 -0.000235665 7 6 -0.000650163 -0.000044205 -0.001019935 8 6 -0.000650146 0.000044147 -0.001019865 9 1 -0.000021820 0.000001426 -0.000028960 10 1 0.000038070 0.000002338 0.000056720 11 1 0.000038076 -0.000002334 0.000056731 12 1 -0.000021813 -0.000001427 -0.000028946 13 1 -0.000057119 -0.000005677 -0.000103116 14 1 -0.000059247 0.000011483 -0.000088798 15 16 0.001025719 -0.000000191 0.001843188 16 8 0.000260791 0.000000159 0.000515083 17 8 0.001274215 0.000000095 0.001169158 18 1 -0.000057119 0.000005671 -0.000103107 19 1 -0.000059251 -0.000011490 -0.000088805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843188 RMS 0.000467372 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 = 0.003769950 at pt 71 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 5.86218 # 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 -0.760673 0.744222 -0.775814 2 6 0 -0.760659 -0.744236 -0.775787 3 6 0 -1.881448 -1.416450 -0.096375 4 6 0 -2.884760 -0.729061 0.482114 5 6 0 -2.884790 0.729050 0.482061 6 6 0 -1.881499 1.416439 -0.096465 7 6 0 0.208123 1.473815 -1.356201 8 6 0 0.208129 -1.473831 -1.356186 9 1 0 -1.862037 -2.506594 -0.092567 10 1 0 -3.718647 -1.229236 0.973096 11 1 0 -3.718703 1.229227 0.972998 12 1 0 -1.862132 2.506584 -0.092735 13 1 0 0.220400 2.554598 -1.345792 14 1 0 1.036424 -1.056800 -1.912703 15 16 0 1.946565 -0.000010 0.584071 16 8 0 3.139149 -0.000024 -0.160870 17 8 0 1.495491 0.000086 1.913377 18 1 0 0.220426 -2.554614 -1.345742 19 1 0 1.036448 1.056782 -1.912673 --------------------------------------------------------------------- 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 2.874837 2.468674 1.346770 0.000000 5 C 2.468674 2.874837 2.438125 1.458111 0.000000 6 C 1.472970 2.527109 2.832889 2.438125 1.346769 7 C 1.344515 2.489010 3.782473 4.218766 3.674234 8 C 2.489009 1.344515 2.440645 3.674233 4.218766 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 2.136549 3.488508 4.663479 4.875005 4.039292 14 H 2.786711 2.149368 3.455774 4.606327 4.929511 15 S 3.119664 3.119639 4.137994 4.887086 4.887118 16 O 4.017545 4.017521 5.216974 6.101836 6.101864 17 O 3.588280 3.588290 4.177247 4.665486 4.665502 18 H 3.488508 2.136550 2.697074 4.039292 4.875005 19 H 2.149368 2.786713 4.234375 4.929514 4.606328 6 7 8 9 10 6 C 0.000000 7 C 2.440645 0.000000 8 C 3.782473 2.947646 0.000000 9 H 3.923083 4.661115 2.636080 0.000000 10 H 3.393917 5.305812 4.572194 2.492847 0.000000 11 H 2.134038 4.572194 5.305811 4.305694 2.458463 12 H 1.090323 2.636079 4.661115 5.013178 4.305694 13 H 2.697073 1.080903 4.028462 5.614516 5.933864 14 H 4.234372 2.720256 1.081526 3.716971 5.564915 15 S 4.138059 2.993158 2.993144 4.609365 5.810075 16 O 5.217032 3.491694 3.491671 5.594588 7.058769 17 O 4.177270 3.810423 3.810482 4.645454 5.438989 18 H 4.663480 4.028461 1.080903 2.430927 4.759195 19 H 3.455774 1.081526 2.720256 4.940814 6.013690 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 4.759195 2.430925 0.000000 14 H 6.013687 4.940812 3.745595 0.000000 15 S 5.810125 4.609474 3.637313 2.859903 0.000000 16 O 7.058814 5.594688 4.055765 2.933794 1.406127 17 O 5.439018 4.645497 4.332847 3.995827 1.403752 18 H 5.933864 5.614517 5.109212 1.797426 3.637270 19 H 5.564916 3.716970 1.797426 2.113583 2.859870 16 17 18 19 16 O 0.000000 17 O 2.646528 0.000000 18 H 4.055711 4.332913 0.000000 19 H 2.933769 3.995745 3.745595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6769228 0.6329186 0.6223779 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9726175814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100911232101E-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=1.20D-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= 56 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 -0.000421860 0.000005395 -0.000605515 2 6 -0.000421870 -0.000005422 -0.000605518 3 6 -0.000198844 0.000010956 -0.000220473 4 6 0.000124143 -0.000011501 0.000275736 5 6 0.000124164 0.000011532 0.000275790 6 6 -0.000198807 -0.000010958 -0.000220399 7 6 -0.000604852 -0.000036410 -0.000936815 8 6 -0.000604838 0.000036352 -0.000936752 9 1 -0.000020455 0.000001502 -0.000026888 10 1 0.000035725 0.000002273 0.000051088 11 1 0.000035733 -0.000002271 0.000051102 12 1 -0.000020448 -0.000001502 -0.000026871 13 1 -0.000052894 -0.000004615 -0.000093149 14 1 -0.000055879 0.000009328 -0.000083527 15 16 0.000948385 -0.000000196 0.001720329 16 8 0.000228929 0.000000166 0.000465115 17 8 0.001212443 0.000000097 0.001093423 18 1 -0.000052895 0.000004610 -0.000093142 19 1 -0.000055880 -0.000009336 -0.000083534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720329 RMS 0.000434986 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 = 0.003991478 at pt 71 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.10648 # 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 -0.766110 0.744226 -0.783714 2 6 0 -0.766096 -0.744240 -0.783687 3 6 0 -1.883872 -1.416483 -0.099330 4 6 0 -2.883340 -0.729074 0.485735 5 6 0 -2.883369 0.729064 0.485683 6 6 0 -1.883923 1.416472 -0.099419 7 6 0 0.200272 1.473411 -1.368432 8 6 0 0.200277 -1.473427 -1.368416 9 1 0 -1.865095 -2.506635 -0.096761 10 1 0 -3.714345 -1.229218 0.981603 11 1 0 -3.714401 1.229209 0.981507 12 1 0 -1.865189 2.506625 -0.096927 13 1 0 0.212261 2.554147 -1.360060 14 1 0 1.027848 -1.055182 -1.925048 15 16 0 1.951215 -0.000011 0.592432 16 8 0 3.141337 -0.000022 -0.156428 17 8 0 1.507405 0.000087 1.924237 18 1 0 0.212287 -2.554163 -1.360009 19 1 0 1.027872 1.055163 -1.925018 --------------------------------------------------------------------- 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 2.874852 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 2.488728 3.782295 4.218713 3.674322 8 C 2.488728 1.344433 2.440800 3.674321 4.218712 9 H 3.499681 2.187624 1.090317 2.129753 3.441784 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393925 2.184337 1.089311 12 H 2.187624 3.499681 3.923153 3.441784 2.129753 13 H 2.136632 3.488373 4.663594 4.875371 4.039879 14 H 2.785462 2.148866 3.455705 4.606041 4.928771 15 S 3.135526 3.135500 4.146422 4.890382 4.890414 16 O 4.026852 4.026829 5.221335 6.102509 6.102537 17 O 3.613255 3.613265 4.195504 4.677564 4.677579 18 H 3.488373 2.136633 2.697686 4.039879 4.875371 19 H 2.148867 2.785464 4.233252 4.928774 4.606043 6 7 8 9 10 6 C 0.000000 7 C 2.440800 0.000000 8 C 3.782295 2.946838 0.000000 9 H 3.923153 4.660864 2.636359 0.000000 10 H 3.393925 5.305761 4.572363 2.492869 0.000000 11 H 2.134038 4.572363 5.305760 4.305709 2.458427 12 H 1.090317 2.636358 4.660864 5.013260 4.305709 13 H 2.697685 1.080835 4.027600 5.614521 5.934262 14 H 4.233249 2.718176 1.081499 3.717320 5.564828 15 S 4.146488 3.013596 3.013580 4.617615 5.810420 16 O 5.221392 3.505684 3.505662 5.599198 7.057366 17 O 4.195525 3.836788 3.836847 4.662815 5.446689 18 H 4.663595 4.027600 1.080835 2.431783 4.759944 19 H 3.455706 1.081499 2.718177 4.939452 6.012942 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 4.759944 2.431781 0.000000 14 H 6.012938 4.939449 3.743213 0.000000 15 S 5.810470 4.617724 3.655121 2.881613 0.000000 16 O 7.057410 5.599296 4.068414 2.950968 1.406123 17 O 5.446718 4.662856 4.357434 4.020020 1.403806 18 H 5.934263 5.614522 5.108309 1.797597 3.655077 19 H 5.564829 3.717319 1.797596 2.110344 2.881581 16 17 18 19 16 O 0.000000 17 O 2.645543 0.000000 18 H 4.068363 4.357499 0.000000 19 H 2.950943 4.019938 3.743213 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6657294 0.6299267 0.6210828 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6673174979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102862850561E-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= 56 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 -0.000394018 0.000005173 -0.000562038 2 6 -0.000394025 -0.000005202 -0.000562041 3 6 -0.000185848 0.000011324 -0.000205129 4 6 0.000113686 -0.000011052 0.000245463 5 6 0.000113709 0.000011082 0.000245518 6 6 -0.000185807 -0.000011330 -0.000205057 7 6 -0.000565264 -0.000030193 -0.000864235 8 6 -0.000565259 0.000030136 -0.000864190 9 1 -0.000019022 0.000001517 -0.000024700 10 1 0.000033251 0.000002191 0.000045823 11 1 0.000033257 -0.000002187 0.000045831 12 1 -0.000019015 -0.000001517 -0.000024688 13 1 -0.000049268 -0.000003776 -0.000084702 14 1 -0.000052958 0.000007586 -0.000078796 15 16 0.000886273 -0.000000200 0.001614369 16 8 0.000199338 0.000000166 0.000417535 17 8 0.001153201 0.000000104 0.001024534 18 1 -0.000049269 0.000003771 -0.000084696 19 1 -0.000052960 -0.000007591 -0.000078802 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614369 RMS 0.000406267 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 = 0.004165564 at pt 71 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.35078 # 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 -0.771555 0.744229 -0.791574 2 6 0 -0.771541 -0.744243 -0.791548 3 6 0 -1.886295 -1.416509 -0.102275 4 6 0 -2.881966 -0.729086 0.489193 5 6 0 -2.881996 0.729076 0.489142 6 6 0 -1.886345 1.416498 -0.102364 7 6 0 0.192397 1.473060 -1.380555 8 6 0 0.192402 -1.473078 -1.380539 9 1 0 -1.868132 -2.506669 -0.100879 10 1 0 -3.710117 -1.229201 0.989833 11 1 0 -3.710172 1.229193 0.989738 12 1 0 -1.868225 2.506658 -0.101042 13 1 0 0.204116 2.553749 -1.374010 14 1 0 1.019135 -1.053740 -1.937546 15 16 0 1.955892 -0.000012 0.600852 16 8 0 3.143382 -0.000020 -0.152171 17 8 0 1.519545 0.000088 1.935178 18 1 0 0.204142 -2.553765 -1.373958 19 1 0 1.019158 1.053720 -1.937517 --------------------------------------------------------------------- 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 2.874866 2.468688 1.346755 0.000000 5 C 2.468688 2.874866 2.438182 1.458163 0.000000 6 C 1.472994 2.527165 2.833006 2.438182 1.346755 7 C 1.344358 2.488482 3.782138 4.218663 3.674394 8 C 2.488482 1.344358 2.440930 3.674393 4.218663 9 H 3.499696 2.187619 1.090312 2.129752 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 2.129753 13 H 2.136710 3.488255 4.663697 4.875699 4.040402 14 H 2.784334 2.148400 3.455624 4.605763 4.928090 15 S 3.151462 3.151436 4.154906 4.893760 4.893793 16 O 4.036023 4.036000 5.225570 6.103091 6.103118 17 O 3.638415 3.638425 4.213989 4.689975 4.689990 18 H 3.488255 2.136710 2.698232 4.040403 4.875699 19 H 2.148400 2.784335 4.232233 4.928092 4.605765 6 7 8 9 10 6 C 0.000000 7 C 2.440930 0.000000 8 C 3.782138 2.946138 0.000000 9 H 3.923209 4.660643 2.636597 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 2.636596 4.660643 5.013327 4.305720 13 H 2.698231 1.080772 4.026849 5.614525 5.934618 14 H 4.232231 2.716331 1.081474 3.717614 5.564725 15 S 4.154972 3.034111 3.034094 4.625895 5.810841 16 O 5.225625 3.519547 3.519527 5.603676 7.055885 17 O 4.214009 3.863296 3.863354 4.680354 5.454741 18 H 4.663698 4.026848 1.080772 2.432543 4.760610 19 H 3.455625 1.081474 2.716332 4.938223 6.012251 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 4.760610 2.432542 0.000000 14 H 6.012248 4.938221 3.741097 0.000000 15 S 5.810892 4.626005 3.672941 2.903673 0.000000 16 O 7.055929 5.603772 4.080920 2.968218 1.406121 17 O 5.454768 4.680392 4.382038 4.044620 1.403861 18 H 5.934618 5.614526 5.107514 1.797754 3.672895 19 H 5.564726 3.717613 1.797754 2.107461 2.903643 16 17 18 19 16 O 0.000000 17 O 2.644594 0.000000 18 H 4.080871 4.382104 0.000000 19 H 2.968191 4.044539 3.741097 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6546763 0.6269364 0.6197612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3628623675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104684071263E-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=6.32D-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= 56 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 -0.000368422 0.000005067 -0.000521998 2 6 -0.000368432 -0.000005096 -0.000522003 3 6 -0.000173470 0.000011411 -0.000190396 4 6 0.000102900 -0.000010473 0.000217559 5 6 0.000102921 0.000010500 0.000217607 6 6 -0.000173430 -0.000011416 -0.000190330 7 6 -0.000530527 -0.000025266 -0.000800608 8 6 -0.000530531 0.000025211 -0.000800577 9 1 -0.000017602 0.000001488 -0.000022551 10 1 0.000030762 0.000002093 0.000041005 11 1 0.000030768 -0.000002090 0.000041012 12 1 -0.000017595 -0.000001489 -0.000022540 13 1 -0.000046130 -0.000003111 -0.000077489 14 1 -0.000050422 0.000006172 -0.000074525 15 16 0.000835590 -0.000000205 0.001521996 16 8 0.000172310 0.000000167 0.000373620 17 8 0.001097864 0.000000110 0.000962234 18 1 -0.000046132 0.000003106 -0.000077486 19 1 -0.000050423 -0.000006178 -0.000074530 ------------------------------------------------------------------- Cartesian Forces: Max 0.001521996 RMS 0.000380816 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 = 0.004294293 at pt 71 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.59508 # 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 -0.777000 0.744230 -0.799376 2 6 0 -0.776986 -0.744245 -0.799350 3 6 0 -1.888710 -1.416529 -0.105196 4 6 0 -2.880656 -0.729097 0.492472 5 6 0 -2.880685 0.729087 0.492422 6 6 0 -1.888760 1.416518 -0.105284 7 6 0 0.184493 1.472758 -1.392581 8 6 0 0.184498 -1.472776 -1.392565 9 1 0 -1.871131 -2.506694 -0.104889 10 1 0 -3.705992 -1.229186 0.997755 11 1 0 -3.706046 1.229179 0.997662 12 1 0 -1.871223 2.506684 -0.105050 13 1 0 0.195956 2.553398 -1.387681 14 1 0 1.010279 -1.052457 -1.950195 15 16 0 1.960617 -0.000014 0.609342 16 8 0 3.145281 -0.000018 -0.148117 17 8 0 1.531892 0.000090 1.946191 18 1 0 0.195981 -2.553416 -1.387629 19 1 0 1.010302 1.052435 -1.950168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488474 0.000000 3 C 2.527185 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 2.833047 2.438203 1.346747 7 C 1.344289 2.488266 3.781999 4.218617 3.674452 8 C 2.488265 1.344289 2.441040 3.674452 4.218617 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 3.962707 3.393932 2.184337 1.089302 12 H 2.187614 3.499706 3.923252 3.441840 2.129750 13 H 2.136782 3.488151 4.663789 4.875992 4.040869 14 H 2.783313 2.147966 3.455534 4.605493 4.927462 15 S 3.167480 3.167453 4.163460 4.897259 4.897291 16 O 4.045038 4.045016 5.229667 6.103592 6.103618 17 O 3.663723 3.663734 4.232672 4.702722 4.702735 18 H 3.488151 2.136782 2.698719 4.040869 4.875992 19 H 2.147966 2.783315 4.231310 4.927464 4.605495 6 7 8 9 10 6 C 0.000000 7 C 2.441040 0.000000 8 C 3.781999 2.945534 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 5.305665 4.305726 2.458364 12 H 1.090307 2.636798 4.660449 5.013378 4.305726 13 H 2.698718 1.080712 4.026194 5.614529 5.934935 14 H 4.231308 2.714694 1.081450 3.717861 5.564608 15 S 4.163526 3.054729 3.054711 4.634206 5.811384 16 O 5.229721 3.533275 3.533257 5.608001 7.054348 17 O 4.232691 3.889940 3.889999 4.698027 5.463156 18 H 4.663790 4.026194 1.080712 2.433219 4.761202 19 H 3.455534 1.081450 2.714695 4.937116 6.011612 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 4.761201 2.433218 0.000000 14 H 6.011609 4.937114 3.739216 0.000000 15 S 5.811435 4.634315 3.690805 2.926091 0.000000 16 O 7.054390 5.608094 4.093284 2.985523 1.406120 17 O 5.463183 4.698063 4.406678 4.069614 1.403912 18 H 5.934935 5.614530 5.106815 1.797899 3.690758 19 H 5.564609 3.717860 1.797899 2.104892 2.926061 16 17 18 19 16 O 0.000000 17 O 2.643700 0.000000 18 H 4.093238 4.406745 0.000000 19 H 2.985495 4.069532 3.739216 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6437707 0.6239462 0.6184112 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0593091629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106389275285E-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= 56 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 -0.000345181 0.000005033 -0.000485639 2 6 -0.000345192 -0.000005062 -0.000485647 3 6 -0.000162006 0.000011292 -0.000176774 4 6 0.000092277 -0.000009812 0.000192313 5 6 0.000092296 0.000009836 0.000192356 6 6 -0.000161965 -0.000011298 -0.000176713 7 6 -0.000499941 -0.000021370 -0.000744646 8 6 -0.000499953 0.000021316 -0.000744628 9 1 -0.000016250 0.000001432 -0.000020532 10 1 0.000028351 0.000001987 0.000036676 11 1 0.000028356 -0.000001985 0.000036682 12 1 -0.000016244 -0.000001432 -0.000020522 13 1 -0.000043390 -0.000002584 -0.000071288 14 1 -0.000048200 0.000005027 -0.000070638 15 16 0.000793388 -0.000000213 0.001440628 16 8 0.000148004 0.000000168 0.000334132 17 8 0.001047243 0.000000118 0.000906167 18 1 -0.000043393 0.000002580 -0.000071287 19 1 -0.000048200 -0.000005033 -0.000070642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440628 RMS 0.000358281 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 = 0.004381011 at pt 71 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 6.83938 # 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 -0.782439 0.744229 -0.807109 2 6 0 -0.782425 -0.744245 -0.807082 3 6 0 -1.891117 -1.416545 -0.108084 4 6 0 -2.879421 -0.729106 0.495564 5 6 0 -2.879450 0.729097 0.495514 6 6 0 -1.891166 1.416533 -0.108171 7 6 0 0.176558 1.472498 -1.404516 8 6 0 0.176562 -1.472517 -1.404500 9 1 0 -1.874081 -2.506713 -0.108774 10 1 0 -3.701989 -1.229171 1.005353 11 1 0 -3.702043 1.229165 1.005261 12 1 0 -1.874172 2.506703 -0.108934 13 1 0 0.187774 2.553091 -1.401104 14 1 0 1.001283 -1.051312 -1.962989 15 16 0 1.965401 -0.000015 0.617905 16 8 0 3.147032 -0.000016 -0.144270 17 8 0 1.544435 0.000091 1.957266 18 1 0 0.187799 -2.553109 -1.401051 19 1 0 1.001306 1.051290 -1.962961 --------------------------------------------------------------------- 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 2.874892 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 2.488076 3.781875 4.218574 3.674499 8 C 2.488076 1.344227 2.441131 3.674498 4.218574 9 H 3.499712 2.187611 1.090302 2.129747 3.441860 10 H 3.962714 3.470437 2.134037 1.089297 2.184336 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187611 3.499712 3.923284 3.441860 2.129747 13 H 2.136849 3.488061 4.663871 4.876254 4.041284 14 H 2.782390 2.147563 3.455436 4.605232 4.926883 15 S 3.183581 3.183554 4.172091 4.900902 4.900935 16 O 4.053887 4.053867 5.233623 6.104023 6.104049 17 O 3.689153 3.689165 4.251535 4.715803 4.715816 18 H 3.488061 2.136849 2.699154 4.041284 4.876254 19 H 2.147563 2.782391 4.230471 4.926886 4.605233 6 7 8 9 10 6 C 0.000000 7 C 2.441131 0.000000 8 C 3.781875 2.945014 0.000000 9 H 3.923284 4.660278 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 2.636969 4.660278 5.013416 4.305729 13 H 2.699153 1.080657 4.025624 5.614533 5.935217 14 H 4.230469 2.713242 1.081428 3.718067 5.564482 15 S 4.172158 3.075458 3.075439 4.642545 5.812078 16 O 5.233675 3.546863 3.546848 5.612163 7.052769 17 O 4.251552 3.916714 3.916774 4.715808 5.471946 18 H 4.663871 4.025624 1.080657 2.433820 4.761727 19 H 3.455437 1.081428 2.713242 4.936117 6.011022 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 4.761727 2.433819 0.000000 14 H 6.011019 4.936115 3.737544 0.000000 15 S 5.812129 4.642655 3.708733 2.948858 0.000000 16 O 7.052810 5.612253 4.105508 3.002866 1.406116 17 O 5.471971 4.715841 4.431364 4.094980 1.403959 18 H 5.935217 5.614534 5.106200 1.798033 3.708685 19 H 5.564483 3.718066 1.798033 2.102603 2.948829 16 17 18 19 16 O 0.000000 17 O 2.642872 0.000000 18 H 4.105465 4.431432 0.000000 19 H 3.002836 4.094898 3.737544 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6330203 0.6209551 0.6170312 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7567345668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.107991578981E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-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= 56 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 -0.000324296 0.000005044 -0.000452996 2 6 -0.000324309 -0.000005074 -0.000453007 3 6 -0.000151625 0.000011036 -0.000164515 4 6 0.000082184 -0.000009134 0.000169831 5 6 0.000082203 0.000009157 0.000169869 6 6 -0.000151585 -0.000011041 -0.000164458 7 6 -0.000472902 -0.000018304 -0.000695306 8 6 -0.000472922 0.000018251 -0.000695298 9 1 -0.000015010 0.000001358 -0.000018707 10 1 0.000026074 0.000001880 0.000032836 11 1 0.000026079 -0.000001877 0.000032842 12 1 -0.000015004 -0.000001358 -0.000018698 13 1 -0.000040980 -0.000002161 -0.000065913 14 1 -0.000046248 0.000004094 -0.000067077 15 16 0.000757475 -0.000000223 0.001368394 16 8 0.000126431 0.000000171 0.000299382 17 8 0.001001665 0.000000126 0.000855813 18 1 -0.000040984 0.000002156 -0.000065913 19 1 -0.000046247 -0.000004100 -0.000067079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368394 RMS 0.000338341 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 = 0.004437499 at pt 71 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.08367 # 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 -0.787871 0.744227 -0.814765 2 6 0 -0.787857 -0.744243 -0.814739 3 6 0 -1.893514 -1.416556 -0.110938 4 6 0 -2.878268 -0.729114 0.498469 5 6 0 -2.878296 0.729105 0.498419 6 6 0 -1.893563 1.416544 -0.111023 7 6 0 0.168592 1.472274 -1.416361 8 6 0 0.168596 -1.472294 -1.416345 9 1 0 -1.876980 -2.506727 -0.112531 10 1 0 -3.698121 -1.229158 1.012623 11 1 0 -3.698173 1.229153 1.012532 12 1 0 -1.877070 2.506716 -0.112688 13 1 0 0.179570 2.552821 -1.414296 14 1 0 0.992151 -1.050293 -1.975912 15 16 0 1.970250 -0.000016 0.626539 16 8 0 3.148639 -0.000014 -0.140626 17 8 0 1.557167 0.000093 1.968396 18 1 0 0.179594 -2.552840 -1.414244 19 1 0 0.992174 1.050269 -1.975885 --------------------------------------------------------------------- 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 3.674535 8 C 2.487909 1.344169 2.441207 3.674535 4.218534 9 H 3.499713 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 2.136911 3.487982 4.663944 4.876488 4.041654 14 H 2.781554 2.147188 3.455335 4.604981 4.926350 15 S 3.199763 3.199736 4.180804 4.904702 4.904735 16 O 4.062570 4.062550 5.237441 6.104395 6.104420 17 O 3.714690 3.714703 4.270565 4.729219 4.729231 18 H 3.487982 2.136912 2.699542 4.041654 4.876489 19 H 2.147189 2.781555 4.229710 4.926352 4.604982 6 7 8 9 10 6 C 0.000000 7 C 2.441208 0.000000 8 C 3.781765 2.944567 0.000000 9 H 3.923306 4.660127 2.637113 0.000000 10 H 3.393929 5.305579 4.572800 2.492931 0.000000 11 H 2.134036 4.572800 5.305578 4.305729 2.458311 12 H 1.090297 2.637113 4.660127 5.013442 4.305729 13 H 2.699542 1.080605 4.025130 5.614536 5.935469 14 H 4.229709 2.711953 1.081407 3.718239 5.564349 15 S 4.180871 3.096296 3.096276 4.650913 5.812940 16 O 5.237491 3.560311 3.560298 5.616160 7.051163 17 O 4.270580 3.943607 3.943668 4.733684 5.481114 18 H 4.663944 4.025129 1.080605 2.434355 4.762194 19 H 3.455335 1.081407 2.711953 4.935216 6.010477 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 4.762194 2.434354 0.000000 14 H 6.010475 4.935214 3.736057 0.000000 15 S 5.812991 4.651024 3.726730 2.971953 0.000000 16 O 7.051203 5.616247 4.117593 3.020232 1.406110 17 O 5.481137 4.733715 4.456097 4.120694 1.404001 18 H 5.935469 5.614536 5.105661 1.798156 3.726681 19 H 5.564350 3.718238 1.798156 2.100562 2.971925 16 17 18 19 16 O 0.000000 17 O 2.642113 0.000000 18 H 4.117554 4.456167 0.000000 19 H 3.020201 4.120611 3.736057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6224329 0.6179629 0.6156199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4552301986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109502814659E-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=6.34D-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= 56 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.68D-08 Max=3.34D-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 -0.000305687 0.000005080 -0.000423939 2 6 -0.000305701 -0.000005109 -0.000423953 3 6 -0.000142388 0.000010699 -0.000153702 4 6 0.000072856 -0.000008471 0.000150044 5 6 0.000072875 0.000008491 0.000150079 6 6 -0.000142349 -0.000010705 -0.000153650 7 6 -0.000448920 -0.000015890 -0.000651691 8 6 -0.000448946 0.000015838 -0.000651693 9 1 -0.000013900 0.000001279 -0.000017099 10 1 0.000023978 0.000001774 0.000029469 11 1 0.000023983 -0.000001771 0.000029474 12 1 -0.000013894 -0.000001280 -0.000017091 13 1 -0.000038845 -0.000001821 -0.000061232 14 1 -0.000044518 0.000003337 -0.000063795 15 16 0.000726291 -0.000000235 0.001303855 16 8 0.000107476 0.000000174 0.000269315 17 8 0.000961055 0.000000134 0.000810638 18 1 -0.000038849 0.000001816 -0.000061232 19 1 -0.000044517 -0.000003342 -0.000063797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303855 RMS 0.000320693 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 = 0.004476033 at pt 71 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.32797 # 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 -0.793295 0.744224 -0.822344 2 6 0 -0.793282 -0.744241 -0.822318 3 6 0 -1.895904 -1.416563 -0.113757 4 6 0 -2.877200 -0.729121 0.501189 5 6 0 -2.877228 0.729113 0.501140 6 6 0 -1.895952 1.416552 -0.113842 7 6 0 0.160599 1.472081 -1.428116 8 6 0 0.160603 -1.472102 -1.428100 9 1 0 -1.879829 -2.506735 -0.116163 10 1 0 -3.694390 -1.229146 1.019573 11 1 0 -3.694442 1.229141 1.019483 12 1 0 -1.879917 2.506724 -0.116319 13 1 0 0.171347 2.552583 -1.427274 14 1 0 0.982892 -1.049383 -1.988946 15 16 0 1.975163 -0.000018 0.635239 16 8 0 3.150109 -0.000012 -0.137175 17 8 0 1.570084 0.000095 1.979572 18 1 0 0.171370 -2.552604 -1.427222 19 1 0 0.982915 1.049359 -1.988919 --------------------------------------------------------------------- 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 2.487763 3.781668 4.218498 3.674564 8 C 2.487763 1.344116 2.441270 3.674564 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 3.393925 2.184332 1.089287 12 H 2.187607 3.499712 3.923320 3.441886 2.129738 13 H 2.136969 3.487912 4.664009 4.876698 4.041983 14 H 2.780796 2.146841 3.455231 4.604742 4.925860 15 S 3.216023 3.215995 4.189601 4.908664 4.908697 16 O 4.071090 4.071072 5.241127 6.104716 6.104740 17 O 3.740323 3.740337 4.289758 4.742964 4.742975 18 H 3.487912 2.136969 2.699889 4.041984 4.876699 19 H 2.146841 2.780797 4.229019 4.925862 4.604743 6 7 8 9 10 6 C 0.000000 7 C 2.441270 0.000000 8 C 3.781668 2.944183 0.000000 9 H 3.923320 4.659994 2.637234 0.000000 10 H 3.393924 5.305539 4.572865 2.492942 0.000000 11 H 2.134037 4.572865 5.305539 4.305727 2.458287 12 H 1.090293 2.637234 4.659994 5.013459 4.305727 13 H 2.699888 1.080556 4.024699 5.614538 5.935693 14 H 4.229018 2.710808 1.081388 3.718381 5.564213 15 S 4.189668 3.117235 3.117215 4.659313 5.813974 16 O 5.241176 3.573620 3.573609 5.619998 7.049539 17 O 4.289771 3.970609 3.970671 4.751652 5.490657 18 H 4.664009 4.024699 1.080556 2.434829 4.762609 19 H 3.455231 1.081387 2.710808 4.934402 6.009974 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 4.762608 2.434829 0.000000 14 H 6.009972 4.934400 3.734735 0.000000 15 S 5.814026 4.659424 3.744794 2.995349 0.000000 16 O 7.049578 5.620082 4.129542 3.037609 1.406101 17 O 5.490679 4.751679 4.480877 4.146726 1.404037 18 H 5.935694 5.614538 5.105187 1.798270 3.744744 19 H 5.564214 3.718381 1.798269 2.098742 2.995322 16 17 18 19 16 O 0.000000 17 O 2.641419 0.000000 18 H 4.129507 4.480950 0.000000 19 H 3.037575 4.146642 3.734735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6120155 0.6149697 0.6141767 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1548984774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110933515213E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 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 -0.000289188 0.000005116 -0.000398208 2 6 -0.000289204 -0.000005148 -0.000398226 3 6 -0.000134289 0.000010323 -0.000144300 4 6 0.000064429 -0.000007859 0.000132783 5 6 0.000064446 0.000007877 0.000132819 6 6 -0.000134257 -0.000010330 -0.000144263 7 6 -0.000427576 -0.000013993 -0.000613048 8 6 -0.000427609 0.000013945 -0.000613061 9 1 -0.000012922 0.000001202 -0.000015702 10 1 0.000022090 0.000001675 0.000026540 11 1 0.000022090 -0.000001672 0.000026538 12 1 -0.000012920 -0.000001202 -0.000015700 13 1 -0.000036942 -0.000001546 -0.000057129 14 1 -0.000042970 0.000002720 -0.000060762 15 16 0.000698723 -0.000000246 0.001245911 16 8 0.000090932 0.000000175 0.000243638 17 8 0.000925076 0.000000145 0.000770061 18 1 -0.000036943 0.000001543 -0.000057130 19 1 -0.000042966 -0.000002723 -0.000060759 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245911 RMS 0.000305053 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 = 0.004509338 at pt 71 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.57227 # 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 -0.798712 0.744220 -0.829846 2 6 0 -0.798699 -0.744237 -0.829820 3 6 0 -1.898289 -1.416567 -0.116546 4 6 0 -2.876217 -0.729127 0.503733 5 6 0 -2.876244 0.729119 0.503685 6 6 0 -1.898337 1.416555 -0.116631 7 6 0 0.152581 1.471915 -1.439780 8 6 0 0.152584 -1.471937 -1.439764 9 1 0 -1.882631 -2.506739 -0.119681 10 1 0 -3.690795 -1.229135 1.026217 11 1 0 -3.690847 1.229131 1.026127 12 1 0 -1.882719 2.506728 -0.119836 13 1 0 0.163108 2.552374 -1.440046 14 1 0 0.973516 -1.048571 -2.002073 15 16 0 1.980138 -0.000020 0.643997 16 8 0 3.151447 -0.000009 -0.133900 17 8 0 1.583183 0.000097 1.990785 18 1 0 0.163130 -2.552396 -1.439995 19 1 0 0.973541 1.048545 -2.002045 --------------------------------------------------------------------- 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 2.874928 2.438248 1.458247 0.000000 6 C 1.473053 2.527225 2.833123 2.438248 1.346723 7 C 1.344068 2.487633 3.781580 4.218465 3.674586 8 C 2.487633 1.344068 2.441322 3.674586 4.218465 9 H 3.499707 2.187606 1.090289 2.129733 3.441894 10 H 3.962732 3.470478 2.134038 1.089282 2.184329 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499707 3.923327 3.441894 2.129733 13 H 2.137022 3.487850 4.664065 4.876887 4.042278 14 H 2.780109 2.146519 3.455126 4.604514 4.925409 15 S 3.232354 3.232326 4.198480 4.912785 4.912818 16 O 4.079458 4.079441 5.244691 6.104991 6.105015 17 O 3.766046 3.766060 4.309110 4.757030 4.757040 18 H 3.487850 2.137022 2.700198 4.042278 4.876887 19 H 2.146519 2.780111 4.228391 4.925411 4.604515 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781580 2.943852 0.000000 9 H 3.923327 4.659876 2.637335 0.000000 10 H 3.393919 5.305502 4.572918 2.492953 0.000000 11 H 2.134037 4.572918 5.305502 4.305722 2.458265 12 H 1.090289 2.637335 4.659876 5.013467 4.305722 13 H 2.700198 1.080510 4.024325 5.614538 5.935894 14 H 4.228390 2.709789 1.081369 3.718499 5.564076 15 S 4.198548 3.138262 3.138241 4.667744 5.815179 16 O 5.244738 3.586793 3.586786 5.623686 7.047901 17 O 4.309122 3.997705 3.997770 4.769713 5.500568 18 H 4.664066 4.024325 1.080510 2.435252 4.762978 19 H 3.455127 1.081369 2.709790 4.933666 6.009511 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 4.762977 2.435251 0.000000 14 H 6.009509 4.933664 3.733556 0.000000 15 S 5.815231 4.667857 3.762918 3.019012 0.000000 16 O 7.047939 5.623767 4.141358 3.054985 1.406090 17 O 5.500589 4.769738 4.505700 4.173046 1.404070 18 H 5.935894 5.614539 5.104770 1.798373 3.762866 19 H 5.564077 3.718498 1.798373 2.097116 3.018984 16 17 18 19 16 O 0.000000 17 O 2.640784 0.000000 18 H 4.141329 4.505776 0.000000 19 H 3.054948 4.172961 3.733556 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6017740 0.6127013 0.6119763 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8558483433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112292926194E-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=6.36D-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=3.30D-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 -0.000274629 0.000005152 -0.000375506 2 6 -0.000274647 -0.000005181 -0.000375527 3 6 -0.000127209 0.000009939 -0.000136188 4 6 0.000056930 -0.000007286 0.000117817 5 6 0.000056938 0.000007302 0.000117832 6 6 -0.000127180 -0.000009945 -0.000136146 7 6 -0.000408471 -0.000012497 -0.000578688 8 6 -0.000408503 0.000012451 -0.000578698 9 1 -0.000012081 0.000001131 -0.000014514 10 1 0.000020402 0.000001581 0.000024002 11 1 0.000020406 -0.000001578 0.000024007 12 1 -0.000012074 -0.000001132 -0.000014506 13 1 -0.000035237 -0.000001325 -0.000053531 14 1 -0.000041571 0.000002220 -0.000057943 15 16 0.000674000 -0.000000260 0.001193679 16 8 0.000076545 0.000000178 0.000221867 17 8 0.000893195 0.000000154 0.000733525 18 1 -0.000035243 0.000001321 -0.000053535 19 1 -0.000041571 -0.000002226 -0.000057947 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193679 RMS 0.000291154 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 = 0.004542184 at pt 71 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 7.81656 # 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 -0.804124 0.744215 -0.837276 2 6 0 -0.804112 -0.744232 -0.837250 3 6 0 -1.900673 -1.416568 -0.119311 4 6 0 -2.875315 -0.729132 0.506112 5 6 0 -2.875343 0.729125 0.506064 6 6 0 -1.900720 1.416556 -0.119394 7 6 0 0.144544 1.471772 -1.451352 8 6 0 0.144546 -1.471795 -1.451336 9 1 0 -1.885395 -2.506740 -0.123100 10 1 0 -3.687332 -1.229124 1.032573 11 1 0 -3.687383 1.229121 1.032485 12 1 0 -1.885482 2.506728 -0.123253 13 1 0 0.154858 2.552189 -1.452624 14 1 0 0.964037 -1.047844 -2.015269 15 16 0 1.985171 -0.000022 0.652807 16 8 0 3.152663 -0.000006 -0.130784 17 8 0 1.596459 0.000099 2.002028 18 1 0 0.154879 -2.552212 -1.452573 19 1 0 0.964062 1.047817 -2.015242 --------------------------------------------------------------------- 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 2.487518 3.781502 4.218435 3.674604 8 C 2.487517 1.344024 2.441365 3.674604 4.218435 9 H 3.499699 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 3.393912 2.184326 1.089277 12 H 2.187605 3.499699 3.923328 3.441898 2.129727 13 H 2.137071 3.487794 4.664115 4.877056 4.042541 14 H 2.779485 2.146220 3.455023 4.604299 4.924995 15 S 3.248753 3.248725 4.207440 4.917057 4.917090 16 O 4.087684 4.087669 5.248142 6.105226 6.105249 17 O 3.791853 3.791869 4.328622 4.771406 4.771415 18 H 3.487794 2.137072 2.700476 4.042542 4.877056 19 H 2.146221 2.779486 4.227820 4.924997 4.604300 6 7 8 9 10 6 C 0.000000 7 C 2.441365 0.000000 8 C 3.781502 2.943567 0.000000 9 H 3.923328 4.659770 2.637420 0.000000 10 H 3.393911 5.305468 4.572962 2.492962 0.000000 11 H 2.134039 4.572962 5.305468 4.305716 2.458245 12 H 1.090285 2.637419 4.659770 5.013468 4.305716 13 H 2.700475 1.080467 4.023998 5.614537 5.936073 14 H 4.227818 2.708881 1.081352 3.718595 5.563941 15 S 4.207509 3.159362 3.159340 4.676210 5.816545 16 O 5.248187 3.599836 3.599832 5.627238 7.046252 17 O 4.328631 4.024887 4.024953 4.787872 5.510833 18 H 4.664116 4.023998 1.080467 2.435628 4.763307 19 H 3.455023 1.081352 2.708882 4.932999 6.009085 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 4.763307 2.435627 0.000000 14 H 6.009083 4.932997 3.732503 0.000000 15 S 5.816598 4.676325 3.781093 3.042905 0.000000 16 O 7.046288 5.627315 4.153047 3.072350 1.406077 17 O 5.510853 4.787893 4.530562 4.199622 1.404099 18 H 5.936073 5.614538 5.104401 1.798468 3.781040 19 H 5.563942 3.718594 1.798468 2.095660 3.042879 16 17 18 19 16 O 0.000000 17 O 2.640200 0.000000 18 H 4.153022 4.530642 0.000000 19 H 3.072310 4.199535 3.732503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5917129 0.6111940 0.6089833 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5581884761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113589042076E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-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 -0.000261733 0.000005175 -0.000355446 2 6 -0.000261742 -0.000005202 -0.000355453 3 6 -0.000121084 0.000009566 -0.000129188 4 6 0.000050356 -0.000006799 0.000104844 5 6 0.000050372 0.000006813 0.000104874 6 6 -0.000121056 -0.000009574 -0.000129159 7 6 -0.000391302 -0.000011323 -0.000548022 8 6 -0.000391345 0.000011277 -0.000548051 9 1 -0.000011351 0.000001067 -0.000013503 10 1 0.000018913 0.000001498 0.000021807 11 1 0.000018916 -0.000001496 0.000021810 12 1 -0.000011349 -0.000001067 -0.000013499 13 1 -0.000033699 -0.000001147 -0.000050349 14 1 -0.000040296 0.000001816 -0.000055330 15 16 0.000651520 -0.000000276 0.001146377 16 8 0.000064008 0.000000184 0.000203515 17 8 0.000864867 0.000000165 0.000700449 18 1 -0.000033703 0.000001143 -0.000050351 19 1 -0.000040291 -0.000001820 -0.000055324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001146377 RMS 0.000278744 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 = 0.004589950 at pt 71 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.06086 # 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 -0.809533 0.744208 -0.844637 2 6 0 -0.809521 -0.744227 -0.844612 3 6 0 -1.903059 -1.416567 -0.122057 4 6 0 -2.874492 -0.729137 0.508336 5 6 0 -2.874519 0.729130 0.508289 6 6 0 -1.903105 1.416555 -0.122139 7 6 0 0.136490 1.471648 -1.462831 8 6 0 0.136491 -1.471672 -1.462815 9 1 0 -1.888126 -2.506737 -0.126433 10 1 0 -3.683990 -1.229114 1.038664 11 1 0 -3.684041 1.229112 1.038576 12 1 0 -1.888212 2.506725 -0.126585 13 1 0 0.146603 2.552026 -1.465015 14 1 0 0.954466 -1.047190 -2.028518 15 16 0 1.990254 -0.000024 0.661660 16 8 0 3.153765 -0.000003 -0.127809 17 8 0 1.609911 0.000102 2.013292 18 1 0 0.146622 -2.552049 -1.464966 19 1 0 0.954493 1.047162 -2.028490 --------------------------------------------------------------------- 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 2.438255 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 3.674618 4.218407 9 H 3.499689 2.187605 1.090281 2.129721 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184322 11 H 3.470507 3.962742 3.393904 2.184322 1.089271 12 H 2.187605 3.499689 3.923323 3.441900 2.129721 13 H 2.137117 3.487743 4.664159 4.877208 4.042778 14 H 2.778916 2.145943 3.454922 4.604097 4.924615 15 S 3.265213 3.265185 4.216478 4.921470 4.921504 16 O 4.095781 4.095767 5.251490 6.105423 6.105445 17 O 3.817743 3.817760 4.348289 4.786078 4.786087 18 H 3.487743 2.137117 2.700725 4.042779 4.877208 19 H 2.145944 2.778918 4.227298 4.924616 4.604098 6 7 8 9 10 6 C 0.000000 7 C 2.441400 0.000000 8 C 3.781431 2.943320 0.000000 9 H 3.923323 4.659676 2.637490 0.000000 10 H 3.393903 5.305437 4.572998 2.492970 0.000000 11 H 2.134040 4.572998 5.305436 4.305708 2.458226 12 H 1.090281 2.637490 4.659676 5.013463 4.305708 13 H 2.700724 1.080427 4.023710 5.614535 5.936234 14 H 4.227296 2.708068 1.081336 3.718674 5.563810 15 S 4.216549 3.180522 3.180499 4.684713 5.818062 16 O 5.251533 3.612753 3.612753 5.630664 7.044591 17 O 4.348297 4.052141 4.052210 4.806135 5.521436 18 H 4.664159 4.023710 1.080427 2.435965 4.763602 19 H 3.454922 1.081336 2.708069 4.932393 6.008693 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 4.763602 2.435964 0.000000 14 H 6.008691 4.932392 3.731559 0.000000 15 S 5.818115 4.684829 3.799310 3.066997 0.000000 16 O 7.044626 5.630739 4.164612 3.089694 1.406065 17 O 5.521454 4.806152 4.555459 4.226424 1.404127 18 H 5.936234 5.614536 5.104074 1.798556 3.799255 19 H 5.563811 3.718674 1.798555 2.094353 3.066970 16 17 18 19 16 O 0.000000 17 O 2.639659 0.000000 18 H 4.164592 4.555542 0.000000 19 H 3.089650 4.226335 3.731559 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5818354 0.6096551 0.6059919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2620249500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114828668259E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-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=3.24D-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 -0.000250289 0.000005173 -0.000337634 2 6 -0.000250313 -0.000005203 -0.000337663 3 6 -0.000115749 0.000009214 -0.000123188 4 6 0.000044654 -0.000006360 0.000093643 5 6 0.000044661 0.000006373 0.000093656 6 6 -0.000115719 -0.000009220 -0.000123146 7 6 -0.000375744 -0.000010394 -0.000520510 8 6 -0.000375781 0.000010350 -0.000520528 9 1 -0.000010729 0.000001013 -0.000012648 10 1 0.000017608 0.000001421 0.000019903 11 1 0.000017611 -0.000001419 0.000019906 12 1 -0.000010723 -0.000001014 -0.000012641 13 1 -0.000032304 -0.000001002 -0.000047520 14 1 -0.000039114 0.000001486 -0.000052881 15 16 0.000630816 -0.000000294 0.001103305 16 8 0.000053041 0.000000190 0.000188044 17 8 0.000839498 0.000000176 0.000670309 18 1 -0.000032310 0.000000999 -0.000047524 19 1 -0.000039113 -0.000001490 -0.000052884 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103305 RMS 0.000267590 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 = 0.004653480 at pt 95 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.30516 # 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 -0.814941 0.744201 -0.851936 2 6 0 -0.814929 -0.744220 -0.851912 3 6 0 -1.905449 -1.416564 -0.124789 4 6 0 -2.873740 -0.729141 0.510419 5 6 0 -2.873767 0.729134 0.510372 6 6 0 -1.905494 1.416551 -0.124871 7 6 0 0.128423 1.471539 -1.474217 8 6 0 0.128424 -1.471564 -1.474202 9 1 0 -1.890833 -2.506732 -0.129697 10 1 0 -3.680761 -1.229105 1.044510 11 1 0 -3.680811 1.229103 1.044424 12 1 0 -1.890917 2.506720 -0.129847 13 1 0 0.138346 2.551879 -1.477230 14 1 0 0.944816 -1.046601 -2.041798 15 16 0 1.995383 -0.000027 0.670549 16 8 0 3.154758 0.000000 -0.124958 17 8 0 1.623532 0.000105 2.024571 18 1 0 0.138364 -2.551903 -1.477181 19 1 0 0.944843 1.046572 -2.041770 --------------------------------------------------------------------- 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 2.468779 1.346710 0.000000 5 C 2.468780 2.874961 2.438255 1.458275 0.000000 6 C 1.473087 2.527222 2.833115 2.438255 1.346710 7 C 1.343946 2.487321 3.781366 4.218383 3.674629 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 3.470521 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 2.137159 3.487696 4.664197 4.877346 4.042992 14 H 2.778397 2.145686 3.454823 4.603907 4.924264 15 S 3.281731 3.281701 4.225592 4.926013 4.926048 16 O 4.103759 4.103747 5.254744 6.105582 6.105603 17 O 3.843712 3.843731 4.368113 4.801033 4.801040 18 H 3.487696 2.137159 2.700950 4.042992 4.877346 19 H 2.145687 2.778398 4.226820 4.924266 4.603908 6 7 8 9 10 6 C 0.000000 7 C 2.441429 0.000000 8 C 3.781366 2.943103 0.000000 9 H 3.923314 4.659590 2.637550 0.000000 10 H 3.393895 5.305407 4.573028 2.492977 0.000000 11 H 2.134042 4.573028 5.305407 4.305699 2.458208 12 H 1.090278 2.637549 4.659590 5.013453 4.305699 13 H 2.700949 1.080390 4.023456 5.614531 5.936379 14 H 4.226819 2.707338 1.081321 3.718739 5.563683 15 S 4.225663 3.201729 3.201705 4.693255 5.819715 16 O 5.254785 3.625552 3.625555 5.633978 7.042916 17 O 4.368117 4.079459 4.079531 4.824507 5.532359 18 H 4.664197 4.023456 1.080389 2.436267 4.763868 19 H 3.454823 1.081320 2.707338 4.931841 6.008331 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 4.763867 2.436266 0.000000 14 H 6.008329 4.931839 3.730709 0.000000 15 S 5.819769 4.693372 3.817560 3.091252 0.000000 16 O 7.042950 5.634049 4.176058 3.107007 1.406052 17 O 5.532376 4.824520 4.580386 4.253423 1.404153 18 H 5.936379 5.614532 5.103782 1.798636 3.817504 19 H 5.563684 3.718739 1.798636 2.093173 3.091226 16 17 18 19 16 O 0.000000 17 O 2.639153 0.000000 18 H 4.176044 4.580474 0.000000 19 H 3.106960 4.253333 3.730709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5721433 0.6080854 0.6030031 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9674591763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116017506850E-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=6.38D-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=7.87D-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 -0.000240060 0.000005166 -0.000321754 2 6 -0.000240068 -0.000005191 -0.000321760 3 6 -0.000111081 0.000008889 -0.000117957 4 6 0.000039725 -0.000006001 0.000083897 5 6 0.000039741 0.000006012 0.000083925 6 6 -0.000111055 -0.000008896 -0.000117935 7 6 -0.000361519 -0.000009658 -0.000495621 8 6 -0.000361569 0.000009615 -0.000495663 9 1 -0.000010190 0.000000965 -0.000011922 10 1 0.000016466 0.000001357 0.000018245 11 1 0.000016468 -0.000001356 0.000018249 12 1 -0.000010186 -0.000000965 -0.000011919 13 1 -0.000031025 -0.000000887 -0.000044990 14 1 -0.000038011 0.000001221 -0.000050596 15 16 0.000611507 -0.000000314 0.001063824 16 8 0.000043359 0.000000198 0.000174949 17 8 0.000816535 0.000000189 0.000642610 18 1 -0.000031031 0.000000884 -0.000044993 19 1 -0.000038004 -0.000001226 -0.000050588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063824 RMS 0.000257477 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 = 0.004737934 at pt 95 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.54946 # 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 -0.820350 0.744192 -0.859178 2 6 0 -0.820338 -0.744212 -0.859154 3 6 0 -1.907845 -1.416559 -0.127514 4 6 0 -2.873053 -0.729144 0.512370 5 6 0 -2.873080 0.729138 0.512324 6 6 0 -1.907890 1.416546 -0.127595 7 6 0 0.120348 1.471443 -1.485511 8 6 0 0.120348 -1.471468 -1.485497 9 1 0 -1.893521 -2.506726 -0.132904 10 1 0 -3.677632 -1.229096 1.050135 11 1 0 -3.677682 1.229095 1.050048 12 1 0 -1.893604 2.506714 -0.133053 13 1 0 0.130093 2.551747 -1.489277 14 1 0 0.935097 -1.046067 -2.055094 15 16 0 2.000550 -0.000030 0.679471 16 8 0 3.155648 0.000003 -0.122215 17 8 0 1.637321 0.000109 2.035858 18 1 0 0.130109 -2.551772 -1.489230 19 1 0 0.935126 1.046036 -2.055064 --------------------------------------------------------------------- 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 2.438255 1.458282 0.000000 6 C 1.473098 2.527216 2.833105 2.438255 1.346707 7 C 1.343912 2.487236 3.781306 4.218361 3.674639 8 C 2.487235 1.343912 2.441454 3.674639 4.218361 9 H 3.499663 2.187605 1.090274 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 2.137198 3.487652 4.664229 4.877471 4.043186 14 H 2.777920 2.145447 3.454728 4.603730 4.923941 15 S 3.298300 3.298270 4.234776 4.930674 4.930709 16 O 4.111628 4.111618 5.257911 6.105702 6.105721 17 O 3.869760 3.869780 4.388089 4.816254 4.816259 18 H 3.487652 2.137199 2.701154 4.043186 4.877471 19 H 2.145448 2.777921 4.226382 4.923943 4.603730 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781306 2.942911 0.000000 9 H 3.923302 4.659511 2.637600 0.000000 10 H 3.393886 5.305381 4.573054 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458192 12 H 1.090275 2.637600 4.659511 5.013439 4.305690 13 H 2.701153 1.080354 4.023228 5.614526 5.936510 14 H 4.226380 2.706676 1.081306 3.718793 5.563561 15 S 4.234849 3.222970 3.222946 4.701837 5.821490 16 O 5.257950 3.638235 3.638243 5.637190 7.041221 17 O 4.388091 4.106832 4.106908 4.842994 5.543583 18 H 4.664229 4.023228 1.080354 2.436539 4.764108 19 H 3.454729 1.081306 2.706677 4.931334 6.007996 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 4.764108 2.436538 0.000000 14 H 6.007995 4.931333 3.729939 0.000000 15 S 5.821545 4.701957 3.835836 3.115642 0.000000 16 O 7.041254 5.637256 4.187390 3.124280 1.406041 17 O 5.543598 4.843003 4.605341 4.280594 1.404180 18 H 5.936510 5.614526 5.103519 1.798710 3.835779 19 H 5.563562 3.718792 1.798710 2.092103 3.115616 16 17 18 19 16 O 0.000000 17 O 2.638673 0.000000 18 H 4.187382 4.605434 0.000000 19 H 3.124229 4.280501 3.729939 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5626375 0.6064859 0.6000182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6745895484 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117160237298E-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=6.39D-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=7.20D-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 -0.000230815 0.000005136 -0.000307421 2 6 -0.000230840 -0.000005165 -0.000307456 3 6 -0.000106946 0.000008594 -0.000113413 4 6 0.000035484 -0.000005675 0.000075417 5 6 0.000035492 0.000005686 0.000075429 6 6 -0.000106912 -0.000008602 -0.000113370 7 6 -0.000348375 -0.000009071 -0.000472930 8 6 -0.000348422 0.000009031 -0.000472957 9 1 -0.000009723 0.000000925 -0.000011305 10 1 0.000015466 0.000001298 0.000016789 11 1 0.000015469 -0.000001296 0.000016791 12 1 -0.000009718 -0.000000925 -0.000011298 13 1 -0.000029838 -0.000000794 -0.000042699 14 1 -0.000036959 0.000001006 -0.000048438 15 16 0.000593257 -0.000000339 0.001027313 16 8 0.000034710 0.000000206 0.000163779 17 8 0.000795474 0.000000204 0.000616914 18 1 -0.000029846 0.000000791 -0.000042705 19 1 -0.000036958 -0.000001011 -0.000048441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027313 RMS 0.000248211 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 = 0.004842913 at pt 95 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 8.79376 # 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 -0.825761 0.744183 -0.866369 2 6 0 -0.825750 -0.744204 -0.866345 3 6 0 -1.910250 -1.416553 -0.130237 4 6 0 -2.872426 -0.729147 0.514202 5 6 0 -2.872453 0.729141 0.514156 6 6 0 -1.910294 1.416540 -0.130317 7 6 0 0.112268 1.471356 -1.496714 8 6 0 0.112266 -1.471383 -1.496701 9 1 0 -1.896197 -2.506718 -0.136069 10 1 0 -3.674594 -1.229088 1.055556 11 1 0 -3.674643 1.229088 1.055471 12 1 0 -1.896279 2.506705 -0.136216 13 1 0 0.121846 2.551626 -1.501164 14 1 0 0.925322 -1.045579 -2.068388 15 16 0 2.005751 -0.000033 0.688419 16 8 0 3.156438 0.000007 -0.119567 17 8 0 1.651272 0.000113 2.047148 18 1 0 0.121860 -2.551652 -1.501118 19 1 0 0.925351 1.045547 -2.068358 --------------------------------------------------------------------- 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 2.487157 3.781250 4.218341 3.674648 8 C 2.487156 1.343880 2.441475 3.674648 4.218341 9 H 3.499647 2.187605 1.090271 2.129703 3.441896 10 H 3.962757 3.470551 2.134047 1.089256 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 2.137235 3.487610 4.664257 4.877585 4.043363 14 H 2.777480 2.145225 3.454638 4.603563 4.923643 15 S 3.314918 3.314888 4.244030 4.935441 4.935477 16 O 4.119396 4.119388 5.260997 6.105779 6.105798 17 O 3.895884 3.895906 4.408218 4.831728 4.831732 18 H 3.487610 2.137235 2.701340 4.043364 4.877586 19 H 2.145226 2.777481 4.225977 4.923644 4.603564 6 7 8 9 10 6 C 0.000000 7 C 2.441475 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 4.573077 2.492991 0.000000 11 H 2.134047 4.573077 5.305356 4.305680 2.458176 12 H 1.090271 2.637643 4.659438 5.013423 4.305680 13 H 2.701339 1.080321 4.023023 5.614519 5.936629 14 H 4.225976 2.706073 1.081293 3.718838 5.563446 15 S 4.244104 3.244237 3.244211 4.710461 5.823374 16 O 5.261032 3.650805 3.650818 5.640307 7.039502 17 O 4.408217 4.134253 4.134332 4.861601 5.555091 18 H 4.664257 4.023022 1.080321 2.436787 4.764328 19 H 3.454638 1.081293 2.706074 4.930868 6.007687 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 4.764327 2.436786 0.000000 14 H 6.007685 4.930867 3.729236 0.000000 15 S 5.823430 4.710583 3.854132 3.140140 0.000000 16 O 7.039533 5.640369 4.198610 3.141502 1.406031 17 O 5.555104 4.861605 4.630322 4.307912 1.404207 18 H 5.936630 5.614519 5.103278 1.798778 3.854073 19 H 5.563446 3.718837 1.798778 2.091127 3.140115 16 17 18 19 16 O 0.000000 17 O 2.638215 0.000000 18 H 4.198609 4.630421 0.000000 19 H 3.141447 4.307816 3.729237 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5533181 0.6048577 0.5970383 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3835072056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118260634478E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.85D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 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 -0.000222346 0.000005113 -0.000294374 2 6 -0.000222357 -0.000005138 -0.000294383 3 6 -0.000103244 0.000008325 -0.000109353 4 6 0.000031834 -0.000005415 0.000067933 5 6 0.000031848 0.000005424 0.000067957 6 6 -0.000103217 -0.000008332 -0.000109329 7 6 -0.000336085 -0.000008605 -0.000452000 8 6 -0.000336143 0.000008563 -0.000452049 9 1 -0.000009316 0.000000889 -0.000010773 10 1 0.000014587 0.000001247 0.000015499 11 1 0.000014589 -0.000001246 0.000015502 12 1 -0.000009313 -0.000000889 -0.000010769 13 1 -0.000028733 -0.000000720 -0.000040620 14 1 -0.000035947 0.000000830 -0.000046396 15 16 0.000575771 -0.000000363 0.000993217 16 8 0.000026864 0.000000215 0.000154140 17 8 0.000775881 0.000000219 0.000592807 18 1 -0.000028738 0.000000717 -0.000040623 19 1 -0.000035937 -0.000000835 -0.000046385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993217 RMS 0.000239617 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 = 0.004971214 at pt 95 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.03806 # 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 -0.831176 0.744173 -0.873511 2 6 0 -0.831166 -0.744194 -0.873488 3 6 0 -1.912665 -1.416545 -0.132961 4 6 0 -2.871853 -0.729150 0.515923 5 6 0 -2.871879 0.729144 0.515877 6 6 0 -1.912709 1.416532 -0.133041 7 6 0 0.104185 1.471277 -1.507827 8 6 0 0.104182 -1.471305 -1.507815 9 1 0 -1.898865 -2.506708 -0.139201 10 1 0 -3.671636 -1.229080 1.060792 11 1 0 -3.671685 1.229080 1.060707 12 1 0 -1.898946 2.506696 -0.139347 13 1 0 0.113608 2.551515 -1.512900 14 1 0 0.915500 -1.045131 -2.081668 15 16 0 2.010979 -0.000036 0.697390 16 8 0 3.157132 0.000011 -0.117003 17 8 0 1.665384 0.000117 2.058435 18 1 0 0.113620 -2.551542 -1.512856 19 1 0 0.915531 1.045098 -2.081636 --------------------------------------------------------------------- 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 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438250 1.458293 0.000000 6 C 1.473118 2.527200 2.833078 2.438250 1.346702 7 C 1.343851 2.487083 3.781198 4.218322 3.674656 8 C 2.487083 1.343851 2.441494 3.674656 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 3.393867 2.184304 1.089250 12 H 2.187605 3.499629 3.923270 3.441892 2.129697 13 H 2.137269 3.487570 4.664281 4.877690 4.043527 14 H 2.777072 2.145018 3.454551 4.603408 4.923366 15 S 3.331580 3.331549 4.253347 4.940302 4.940339 16 O 4.127067 4.127061 5.264003 6.105811 6.105829 17 O 3.922084 3.922108 4.428497 4.847442 4.847445 18 H 3.487570 2.137269 2.701511 4.043527 4.877691 19 H 2.145019 2.777073 4.225602 4.923367 4.603409 6 7 8 9 10 6 C 0.000000 7 C 2.441494 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 4.573097 5.305333 4.305669 2.458161 12 H 1.090268 2.637681 4.659369 5.013404 4.305669 13 H 2.701510 1.080290 4.022834 5.614510 5.936739 14 H 4.225601 2.705520 1.081281 3.718876 5.563336 15 S 4.253423 3.265518 3.265492 4.719128 5.825352 16 O 5.264036 3.663264 3.663282 5.643336 7.037751 17 O 4.428493 4.161716 4.161800 4.880333 5.566867 18 H 4.664281 4.022834 1.080290 2.437014 4.764529 19 H 3.454551 1.081281 2.705520 4.930437 6.007399 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 4.764529 2.437013 0.000000 14 H 6.007397 4.930435 3.728591 0.000000 15 S 5.825410 4.719254 3.872443 3.164721 0.000000 16 O 7.037781 5.643394 4.209719 3.158662 1.406024 17 O 5.566877 4.880332 4.655328 4.335357 1.404236 18 H 5.936739 5.614510 5.103057 1.798842 3.872382 19 H 5.563337 3.718876 1.798842 2.090229 3.164696 16 17 18 19 16 O 0.000000 17 O 2.637772 0.000000 18 H 4.209726 4.655433 0.000000 19 H 3.158602 4.335257 3.728591 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5441846 0.6032017 0.5940647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0942987969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119321670215E-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=6.41D-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 -0.000214478 0.000005055 -0.000282305 2 6 -0.000214501 -0.000005084 -0.000282338 3 6 -0.000099868 0.000008080 -0.000105723 4 6 0.000028675 -0.000005177 0.000061302 5 6 0.000028682 0.000005187 0.000061313 6 6 -0.000099832 -0.000008087 -0.000105680 7 6 -0.000324429 -0.000008214 -0.000432491 8 6 -0.000324486 0.000008177 -0.000432533 9 1 -0.000008953 0.000000859 -0.000010309 10 1 0.000013808 0.000001204 0.000014346 11 1 0.000013810 -0.000001202 0.000014347 12 1 -0.000008947 -0.000000860 -0.000010302 13 1 -0.000027685 -0.000000660 -0.000038698 14 1 -0.000034948 0.000000688 -0.000044438 15 16 0.000558826 -0.000000399 0.000961039 16 8 0.000019613 0.000000230 0.000145685 17 8 0.000757354 0.000000239 0.000569933 18 1 -0.000027694 0.000000658 -0.000038707 19 1 -0.000034947 -0.000000692 -0.000044441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961039 RMS 0.000231544 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 = 0.005120103 at pt 95 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.28236 # 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 -0.836595 0.744163 -0.880610 2 6 0 -0.836585 -0.744184 -0.880587 3 6 0 -1.915092 -1.416537 -0.135692 4 6 0 -2.871328 -0.729152 0.517541 5 6 0 -2.871354 0.729146 0.517496 6 6 0 -1.915134 1.416524 -0.135770 7 6 0 0.096103 1.471204 -1.518850 8 6 0 0.096099 -1.471233 -1.518840 9 1 0 -1.901531 -2.506698 -0.142312 10 1 0 -3.668751 -1.229073 1.065856 11 1 0 -3.668799 1.229074 1.065773 12 1 0 -1.901611 2.506685 -0.142456 13 1 0 0.105384 2.551411 -1.524493 14 1 0 0.905642 -1.044716 -2.094918 15 16 0 2.016230 -0.000040 0.706382 16 8 0 3.157729 0.000016 -0.114513 17 8 0 1.679655 0.000122 2.069717 18 1 0 0.105393 -2.551440 -1.524451 19 1 0 0.905674 1.044682 -2.094886 --------------------------------------------------------------------- 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 2.438247 1.458297 0.000000 6 C 1.473128 2.527189 2.833062 2.438247 1.346700 7 C 1.343824 2.487013 3.781148 4.218306 3.674664 8 C 2.487013 1.343825 2.441511 3.674664 4.218306 9 H 3.499610 2.187605 1.090265 2.129691 3.441887 10 H 3.962765 3.470580 2.134053 1.089245 2.184299 11 H 3.470580 3.962764 3.393857 2.184299 1.089245 12 H 2.187605 3.499610 3.923252 3.441887 2.129691 13 H 2.137301 3.487531 4.664301 4.877787 4.043678 14 H 2.776692 2.144825 3.454469 4.603263 4.923108 15 S 3.348282 3.348250 4.262727 4.945249 4.945287 16 O 4.134644 4.134640 5.266932 6.105793 6.105808 17 O 3.948359 3.948386 4.448927 4.863387 4.863388 18 H 3.487530 2.137301 2.701669 4.043679 4.877788 19 H 2.144825 2.776694 4.225252 4.923109 4.603263 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942438 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 5.305312 4.305658 2.458146 12 H 1.090266 2.637715 4.659304 5.013384 4.305658 13 H 2.701669 1.080261 4.022659 5.614500 5.936840 14 H 4.225251 2.705008 1.081269 3.718909 5.563232 15 S 4.262804 3.286808 3.286780 4.727840 5.827414 16 O 5.266962 3.675610 3.675634 5.646282 7.035962 17 O 4.448919 4.189217 4.189305 4.899195 5.578898 18 H 4.664301 4.022659 1.080261 2.437224 4.764716 19 H 3.454469 1.081269 2.705008 4.930035 6.007130 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 4.764715 2.437223 0.000000 14 H 6.007129 4.930034 3.727993 0.000000 15 S 5.827473 4.727968 3.890764 3.189363 0.000000 16 O 7.035989 5.646334 4.220719 3.175746 1.406019 17 O 5.578906 4.899187 4.680358 4.362909 1.404267 18 H 5.936840 5.614500 5.102851 1.798901 3.890701 19 H 5.563233 3.718909 1.798901 2.089398 3.189339 16 17 18 19 16 O 0.000000 17 O 2.637341 0.000000 18 H 4.220734 4.680471 0.000000 19 H 3.175682 4.362805 3.727993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5352363 0.6015191 0.5910985 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8070456993 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120345620310E-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=6.42D-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 -0.000207056 0.000005006 -0.000271020 2 6 -0.000207071 -0.000005032 -0.000271035 3 6 -0.000096736 0.000007857 -0.000102378 4 6 0.000025917 -0.000004987 0.000055334 5 6 0.000025931 0.000004994 0.000055358 6 6 -0.000096707 -0.000007864 -0.000102352 7 6 -0.000313234 -0.000007899 -0.000414069 8 6 -0.000313298 0.000007861 -0.000414130 9 1 -0.000008623 0.000000833 -0.000009898 10 1 0.000013108 0.000001163 0.000013295 11 1 0.000013112 -0.000001162 0.000013300 12 1 -0.000008618 -0.000000833 -0.000009893 13 1 -0.000026683 -0.000000613 -0.000036913 14 1 -0.000033964 0.000000570 -0.000042564 15 16 0.000542205 -0.000000425 0.000930324 16 8 0.000012795 0.000000240 0.000138121 17 8 0.000739570 0.000000255 0.000547991 18 1 -0.000026690 0.000000610 -0.000036917 19 1 -0.000033955 -0.000000574 -0.000042553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930324 RMS 0.000223861 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 = 0.005292037 at pt 95 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.52666 # 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 -0.842018 0.744152 -0.887669 2 6 0 -0.842009 -0.744174 -0.887647 3 6 0 -1.917530 -1.416529 -0.138431 4 6 0 -2.870847 -0.729153 0.519063 5 6 0 -2.870872 0.729148 0.519018 6 6 0 -1.917572 1.416515 -0.138509 7 6 0 0.088025 1.471136 -1.529784 8 6 0 0.088019 -1.471166 -1.529775 9 1 0 -1.904198 -2.506687 -0.145408 10 1 0 -3.665931 -1.229066 1.070762 11 1 0 -3.665979 1.229067 1.070679 12 1 0 -1.904277 2.506674 -0.145551 13 1 0 0.097175 2.551314 -1.535948 14 1 0 0.895756 -1.044330 -2.108128 15 16 0 2.021499 -0.000045 0.715393 16 8 0 3.158226 0.000021 -0.112093 17 8 0 1.694083 0.000127 2.080991 18 1 0 0.097182 -2.551343 -1.535909 19 1 0 0.895790 1.044294 -2.108093 --------------------------------------------------------------------- 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 2.438243 1.458301 0.000000 6 C 1.473137 2.527177 2.833044 2.438243 1.346698 7 C 1.343800 2.486946 3.781101 4.218290 3.674672 8 C 2.486946 1.343800 2.441527 3.674672 4.218290 9 H 3.499590 2.187606 1.090263 2.129686 3.441882 10 H 3.962768 3.470594 2.134057 1.089240 2.184294 11 H 3.470594 3.962768 3.393847 2.184294 1.089240 12 H 2.187606 3.499590 3.923232 3.441882 2.129686 13 H 2.137331 3.487492 4.664318 4.877877 4.043820 14 H 2.776337 2.144644 3.454391 4.603126 4.922866 15 S 3.365020 3.364987 4.272164 4.950272 4.950311 16 O 4.142125 4.142123 5.269782 6.105717 6.105731 17 O 3.974710 3.974739 4.469507 4.879555 4.879554 18 H 3.487492 2.137331 2.701817 4.043820 4.877878 19 H 2.144644 2.776338 4.224925 4.922867 4.603127 6 7 8 9 10 6 C 0.000000 7 C 2.441527 0.000000 8 C 3.781101 2.942302 0.000000 9 H 3.923232 4.659241 2.637747 0.000000 10 H 3.393847 5.305292 4.573134 2.493009 0.000000 11 H 2.134057 4.573134 5.305292 4.305648 2.458133 12 H 1.090263 2.637746 4.659241 5.013362 4.305648 13 H 2.701816 1.080234 4.022494 5.614488 5.936933 14 H 4.224924 2.704530 1.081259 3.718939 5.563135 15 S 4.272244 3.308097 3.308068 4.736595 5.829549 16 O 5.269809 3.687839 3.687869 5.649145 7.034126 17 O 4.469495 4.216750 4.216844 4.918191 5.591174 18 H 4.664318 4.022494 1.080234 2.437419 4.764890 19 H 3.454392 1.081259 2.704530 4.929659 6.006879 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 4.764889 2.437418 0.000000 14 H 6.006877 4.929658 3.727435 0.000000 15 S 5.829609 4.736727 3.909090 3.214047 0.000000 16 O 7.034151 5.649192 4.231606 3.192741 1.406016 17 O 5.591179 4.918177 4.705414 4.390551 1.404300 18 H 5.936934 5.614488 5.102657 1.798957 3.909025 19 H 5.563135 3.718938 1.798956 2.088624 3.214022 16 17 18 19 16 O 0.000000 17 O 2.636917 0.000000 18 H 4.231631 4.705535 0.000000 19 H 3.192669 4.390442 3.727436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5264722 0.5998110 0.5881408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5218253519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121334168893E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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 -0.000199935 0.000004949 -0.000260299 2 6 -0.000199958 -0.000004976 -0.000260331 3 6 -0.000093783 0.000007654 -0.000099263 4 6 0.000023491 -0.000004839 0.000049918 5 6 0.000023498 0.000004845 0.000049928 6 6 -0.000093746 -0.000007661 -0.000099220 7 6 -0.000302350 -0.000007621 -0.000396484 8 6 -0.000302419 0.000007587 -0.000396540 9 1 -0.000008324 0.000000808 -0.000009531 10 1 0.000012471 0.000001128 0.000012330 11 1 0.000012472 -0.000001127 0.000012331 12 1 -0.000008319 -0.000000809 -0.000009525 13 1 -0.000025705 -0.000000576 -0.000035218 14 1 -0.000032970 0.000000474 -0.000040740 15 16 0.000525741 -0.000000455 0.000900685 16 8 0.000006264 0.000000253 0.000131216 17 8 0.000722256 0.000000271 0.000526712 18 1 -0.000025715 0.000000573 -0.000035228 19 1 -0.000032969 -0.000000478 -0.000040741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900685 RMS 0.000216459 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 = 0.005491855 at pt 95 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 9.77096 # 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 -0.847445 0.744140 -0.894689 2 6 0 -0.847437 -0.744163 -0.894667 3 6 0 -1.919982 -1.416520 -0.141183 4 6 0 -2.870407 -0.729155 0.520493 5 6 0 -2.870432 0.729149 0.520449 6 6 0 -1.920023 1.416506 -0.141259 7 6 0 0.079955 1.471071 -1.540628 8 6 0 0.079947 -1.471102 -1.540621 9 1 0 -1.906870 -2.506676 -0.148500 10 1 0 -3.663171 -1.229059 1.075519 11 1 0 -3.663218 1.229061 1.075436 12 1 0 -1.906947 2.506663 -0.148641 13 1 0 0.088985 2.551221 -1.547271 14 1 0 0.885854 -1.043967 -2.121285 15 16 0 2.026781 -0.000050 0.724421 16 8 0 3.158621 0.000026 -0.109739 17 8 0 1.708671 0.000133 2.092254 18 1 0 0.088989 -2.551251 -1.547234 19 1 0 0.885889 1.043930 -2.121249 --------------------------------------------------------------------- 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 2.875015 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 2.438238 1.346697 7 C 1.343777 2.486882 3.781055 4.218276 3.674680 8 C 2.486882 1.343777 2.441541 3.674680 4.218276 9 H 3.499569 2.187606 1.090260 2.129680 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 2.129681 13 H 2.137359 3.487453 4.664332 4.877962 4.043953 14 H 2.776002 2.144474 3.454318 4.602998 4.922640 15 S 3.381791 3.381757 4.281658 4.955364 4.955404 16 O 4.149508 4.149509 5.272552 6.105578 6.105591 17 O 4.001137 4.001170 4.490241 4.895942 4.895939 18 H 3.487453 2.137359 2.701955 4.043954 4.877962 19 H 2.144474 2.776004 4.224617 4.922641 4.602999 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942172 0.000000 9 H 3.923211 4.659181 2.637776 0.000000 10 H 3.393837 5.305273 4.573151 2.493014 0.000000 11 H 2.134060 4.573151 5.305273 4.305637 2.458119 12 H 1.090260 2.637776 4.659181 5.013339 4.305637 13 H 2.701955 1.080208 4.022338 5.614474 5.937021 14 H 4.224615 2.704080 1.081249 3.718966 5.563042 15 S 4.281740 3.329380 3.329350 4.745395 5.831748 16 O 5.272574 3.699946 3.699983 5.651925 7.032235 17 O 4.490224 4.244314 4.244414 4.937328 5.603691 18 H 4.664332 4.022338 1.080208 2.437601 4.765054 19 H 3.454319 1.081249 2.704081 4.929305 6.006642 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 4.765053 2.437600 0.000000 14 H 6.006641 4.929303 3.726911 0.000000 15 S 5.831811 4.745530 3.927419 3.238753 0.000000 16 O 7.032258 5.651966 4.242376 3.209628 1.406017 17 O 5.603693 4.937306 4.730494 4.418266 1.404336 18 H 5.937021 5.614474 5.102472 1.799009 3.927351 19 H 5.563043 3.718965 1.799009 2.087897 3.238729 16 17 18 19 16 O 0.000000 17 O 2.636499 0.000000 18 H 4.242411 4.730624 0.000000 19 H 3.209551 4.418154 3.726912 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5178917 0.5980782 0.5851927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2387110354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122288507393E-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=6.44D-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 -0.000193013 0.000004883 -0.000249979 2 6 -0.000193033 -0.000004910 -0.000250006 3 6 -0.000090947 0.000007457 -0.000096304 4 6 0.000021303 -0.000004674 0.000044919 5 6 0.000021318 0.000004681 0.000044944 6 6 -0.000090914 -0.000007465 -0.000096273 7 6 -0.000291634 -0.000007388 -0.000379503 8 6 -0.000291707 0.000007353 -0.000379573 9 1 -0.000008041 0.000000788 -0.000009190 10 1 0.000011880 0.000001094 0.000011429 11 1 0.000011885 -0.000001093 0.000011434 12 1 -0.000008037 -0.000000788 -0.000009186 13 1 -0.000024759 -0.000000542 -0.000033615 14 1 -0.000031971 0.000000390 -0.000038967 15 16 0.000509338 -0.000000487 0.000871818 16 8 -0.000000127 0.000000265 0.000124798 17 8 0.000705187 0.000000290 0.000505834 18 1 -0.000024767 0.000000541 -0.000033622 19 1 -0.000031961 -0.000000393 -0.000038957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871818 RMS 0.000209248 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 = 0.005717250 at pt 95 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.01526 # 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 -0.852875 0.744128 -0.901672 2 6 0 -0.852868 -0.744152 -0.901651 3 6 0 -1.922448 -1.416510 -0.143950 4 6 0 -2.870006 -0.729156 0.521835 5 6 0 -2.870031 0.729150 0.521791 6 6 0 -1.922488 1.416497 -0.144025 7 6 0 0.071896 1.471008 -1.551382 8 6 0 0.071886 -1.471040 -1.551377 9 1 0 -1.909549 -2.506665 -0.151591 10 1 0 -3.660468 -1.229052 1.080132 11 1 0 -3.660514 1.229054 1.080050 12 1 0 -1.909624 2.506651 -0.151730 13 1 0 0.080816 2.551131 -1.558466 14 1 0 0.875942 -1.043624 -2.134378 15 16 0 2.032073 -0.000055 0.733467 16 8 0 3.158908 0.000032 -0.107449 17 8 0 1.723420 0.000139 2.103504 18 1 0 0.080817 -2.551163 -1.558432 19 1 0 0.875981 1.043586 -2.134339 --------------------------------------------------------------------- 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 2.875022 2.468884 1.346697 0.000000 5 C 2.468884 2.875022 2.438234 1.458306 0.000000 6 C 1.473153 2.527150 2.833007 2.438234 1.346697 7 C 1.343756 2.486819 3.781010 4.218262 3.674688 8 C 2.486819 1.343756 2.441556 3.674688 4.218263 9 H 3.499548 2.187606 1.090257 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 3.499548 3.923190 3.441870 2.129676 13 H 2.137386 3.487415 4.664344 4.878041 4.044080 14 H 2.775686 2.144314 3.454249 4.602878 4.922426 15 S 3.398590 3.398555 4.291205 4.960520 4.960561 16 O 4.156786 4.156791 5.275235 6.105368 6.105379 17 O 4.027641 4.027677 4.511130 4.912546 4.912541 18 H 3.487414 2.137386 2.702086 4.044080 4.878042 19 H 2.144315 2.775687 4.224326 4.922427 4.602879 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 2.637804 0.000000 10 H 3.393827 5.305255 4.573168 2.493020 0.000000 11 H 2.134064 4.573168 5.305255 4.305626 2.458106 12 H 1.090257 2.637803 4.659122 5.013316 4.305626 13 H 2.702086 1.080184 4.022187 5.614459 5.937103 14 H 4.224324 2.703655 1.081240 3.718991 5.562955 15 S 4.291290 3.350650 3.350618 4.754241 5.834007 16 O 5.275253 3.711920 3.711965 5.654620 7.030283 17 O 4.511108 4.271905 4.272011 4.956609 5.616444 18 H 4.664344 4.022187 1.080184 2.437774 4.765209 19 H 3.454250 1.081240 2.703656 4.928970 6.006419 11 12 13 14 15 11 H 0.000000 12 H 2.493020 0.000000 13 H 4.765208 2.437773 0.000000 14 H 6.006418 4.928968 3.726415 0.000000 15 S 5.834071 4.754380 3.945746 3.263465 0.000000 16 O 7.030303 5.654654 4.253023 3.226389 1.406021 17 O 5.616443 4.956580 4.755599 4.446043 1.404374 18 H 5.937103 5.614459 5.102295 1.799058 3.945675 19 H 5.562956 3.718991 1.799058 2.087210 3.263441 16 17 18 19 16 O 0.000000 17 O 2.636084 0.000000 18 H 4.253068 4.755740 0.000000 19 H 3.226305 4.445924 3.726416 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5094940 0.5963218 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 324.9577767982 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123209427924E-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=6.45D-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= 24 RMS=3.23D-08 Max=2.81D-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 -0.000186200 0.000004796 -0.000239939 2 6 -0.000186223 -0.000004823 -0.000239971 3 6 -0.000088193 0.000007269 -0.000093450 4 6 0.000019311 -0.000004535 0.000040276 5 6 0.000019320 0.000004539 0.000040290 6 6 -0.000088156 -0.000007275 -0.000093409 7 6 -0.000280994 -0.000007162 -0.000362964 8 6 -0.000281073 0.000007129 -0.000363035 9 1 -0.000007773 0.000000767 -0.000008875 10 1 0.000011326 0.000001066 0.000010582 11 1 0.000011328 -0.000001065 0.000010583 12 1 -0.000007767 -0.000000768 -0.000008869 13 1 -0.000023817 -0.000000517 -0.000032063 14 1 -0.000030942 0.000000321 -0.000037217 15 16 0.000492843 -0.000000520 0.000843404 16 8 -0.000006400 0.000000278 0.000118683 17 8 0.000688173 0.000000310 0.000485263 18 1 -0.000023828 0.000000514 -0.000032074 19 1 -0.000030936 -0.000000324 -0.000037214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843404 RMS 0.000202153 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 = 0.005961830 at pt 95 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.25956 # 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 -0.858308 0.744115 -0.908618 2 6 0 -0.858301 -0.744140 -0.908598 3 6 0 -1.924929 -1.416501 -0.146734 4 6 0 -2.869643 -0.729156 0.523091 5 6 0 -2.869666 0.729151 0.523048 6 6 0 -1.924968 1.416487 -0.146808 7 6 0 0.063852 1.470947 -1.562044 8 6 0 0.063840 -1.470979 -1.562041 9 1 0 -1.912238 -2.506653 -0.154687 10 1 0 -3.657819 -1.229045 1.084606 11 1 0 -3.657865 1.229048 1.084525 12 1 0 -1.912311 2.506639 -0.154824 13 1 0 0.072672 2.551045 -1.569535 14 1 0 0.866032 -1.043298 -2.147395 15 16 0 2.037372 -0.000061 0.742530 16 8 0 3.159080 0.000038 -0.105224 17 8 0 1.738334 0.000147 2.114739 18 1 0 0.072670 -2.551078 -1.569505 19 1 0 0.866073 1.043259 -2.147354 --------------------------------------------------------------------- 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 2.468897 1.346696 0.000000 5 C 2.468898 2.875029 2.438229 1.458308 0.000000 6 C 1.473161 2.527135 2.832988 2.438229 1.346696 7 C 1.343736 2.486758 3.780966 4.218250 3.674697 8 C 2.486758 1.343736 2.441570 3.674697 4.218250 9 H 3.499525 2.187606 1.090255 2.129671 3.441863 10 H 3.962773 3.470634 2.134068 1.089225 2.184277 11 H 3.470634 3.962773 3.393817 2.184277 1.089225 12 H 2.187606 3.499525 3.923169 3.441863 2.129671 13 H 2.137412 3.487376 4.664354 4.878117 4.044200 14 H 2.775385 2.144163 3.454184 4.602765 4.922224 15 S 3.415414 3.415377 4.300804 4.965735 4.965778 16 O 4.163952 4.163959 5.277826 6.105079 6.105089 17 O 4.054224 4.054263 4.532179 4.929369 4.929361 18 H 3.487376 2.137412 2.702211 4.044201 4.878117 19 H 2.144164 2.775387 4.224049 4.922225 4.602766 6 7 8 9 10 6 C 0.000000 7 C 2.441570 0.000000 8 C 3.780966 2.941926 0.000000 9 H 3.923168 4.659065 2.637831 0.000000 10 H 3.393817 5.305238 4.573185 2.493026 0.000000 11 H 2.134068 4.573185 5.305238 4.305615 2.458094 12 H 1.090255 2.637830 4.659065 5.013292 4.305615 13 H 2.702210 1.080161 4.022041 5.614443 5.937181 14 H 4.224047 2.703249 1.081232 3.719016 5.562873 15 S 4.300892 3.371899 3.371865 4.763131 5.836319 16 O 5.277840 3.723751 3.723804 5.657226 7.028261 17 O 4.532151 4.299520 4.299635 4.976044 5.629437 18 H 4.664354 4.022041 1.080160 2.437938 4.765356 19 H 3.454185 1.081232 2.703250 4.928651 6.006207 11 12 13 14 15 11 H 0.000000 12 H 2.493026 0.000000 13 H 4.765356 2.437937 0.000000 14 H 6.006206 4.928650 3.725943 0.000000 15 S 5.836385 4.763275 3.964068 3.288167 0.000000 16 O 7.028278 5.657253 4.263538 3.243004 1.406028 17 O 5.629432 4.976005 4.780731 4.473866 1.404416 18 H 5.937181 5.614443 5.102123 1.799105 3.963994 19 H 5.562874 3.719015 1.799105 2.086557 3.288143 16 17 18 19 16 O 0.000000 17 O 2.635670 0.000000 18 H 4.263595 4.780883 0.000000 19 H 3.242913 4.473741 3.725944 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5012787 0.5945424 0.5793290 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6790927624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124097408607E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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= 24 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 -0.000179422 0.000004728 -0.000230083 2 6 -0.000179450 -0.000004754 -0.000230121 3 6 -0.000085480 0.000007091 -0.000090641 4 6 0.000017447 -0.000004425 0.000035883 5 6 0.000017462 0.000004430 0.000035906 6 6 -0.000085443 -0.000007100 -0.000090602 7 6 -0.000270351 -0.000006955 -0.000346710 8 6 -0.000270434 0.000006923 -0.000346788 9 1 -0.000007516 0.000000748 -0.000008573 10 1 0.000010794 0.000001036 0.000009772 11 1 0.000010797 -0.000001035 0.000009776 12 1 -0.000007510 -0.000000749 -0.000008566 13 1 -0.000022878 -0.000000495 -0.000030554 14 1 -0.000029891 0.000000260 -0.000035494 15 16 0.000476238 -0.000000551 0.000815274 16 8 -0.000012664 0.000000290 0.000112764 17 8 0.000671074 0.000000328 0.000464807 18 1 -0.000022889 0.000000493 -0.000030565 19 1 -0.000029884 -0.000000263 -0.000035487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815274 RMS 0.000195122 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 = 0.006241939 at pt 95 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.50385 # 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 -0.863740 0.744103 -0.915528 2 6 0 -0.863734 -0.744128 -0.915509 3 6 0 -1.927425 -1.416491 -0.149537 4 6 0 -2.869316 -0.729157 0.524261 5 6 0 -2.869340 0.729152 0.524218 6 6 0 -1.927463 1.416477 -0.149610 7 6 0 0.055828 1.470886 -1.572611 8 6 0 0.055813 -1.470920 -1.572611 9 1 0 -1.914938 -2.506641 -0.157792 10 1 0 -3.655225 -1.229039 1.088942 11 1 0 -3.655270 1.229042 1.088862 12 1 0 -1.915010 2.506627 -0.157927 13 1 0 0.064556 2.550961 -1.580480 14 1 0 0.856133 -1.042987 -2.160325 15 16 0 2.042675 -0.000068 0.751611 16 8 0 3.159128 0.000045 -0.103067 17 8 0 1.753419 0.000154 2.125960 18 1 0 0.064550 -2.550995 -1.580454 19 1 0 0.856176 1.042946 -2.160281 --------------------------------------------------------------------- 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 2.527120 2.832969 2.438224 1.346696 7 C 1.343718 2.486697 3.780923 4.218238 3.674706 8 C 2.486697 1.343718 2.441585 3.674706 4.218238 9 H 3.499502 2.187606 1.090252 2.129667 3.441857 10 H 3.962773 3.470646 2.134072 1.089219 2.184271 11 H 3.470646 3.962773 3.393807 2.184271 1.089219 12 H 2.187606 3.499502 3.923147 3.441857 2.129667 13 H 2.137436 3.487337 4.664362 4.878188 4.044315 14 H 2.775099 2.144021 3.454123 4.602658 4.922032 15 S 3.432257 3.432219 4.310454 4.971008 4.971052 16 O 4.170993 4.171004 5.280318 6.104704 6.104712 17 O 4.080886 4.080929 4.553393 4.946415 4.946404 18 H 3.487337 2.137437 2.702330 4.044316 4.878188 19 H 2.144022 2.775100 4.223785 4.922033 4.602659 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 2.637857 0.000000 10 H 3.393807 5.305221 4.573202 2.493032 0.000000 11 H 2.134071 4.573202 5.305221 4.305604 2.458081 12 H 1.090252 2.637857 4.659008 5.013268 4.305604 13 H 2.702329 1.080139 4.021899 5.614426 5.937254 14 H 4.223783 2.702861 1.081224 3.719039 5.562796 15 S 4.310544 3.393122 3.393086 4.772067 5.838684 16 O 5.280327 3.735425 3.735487 5.659737 7.026161 17 O 4.553359 4.327158 4.327281 4.995638 5.642672 18 H 4.664362 4.021899 1.080139 2.438095 4.765498 19 H 3.454124 1.081224 2.702862 4.928347 6.006006 11 12 13 14 15 11 H 0.000000 12 H 2.493032 0.000000 13 H 4.765497 2.438094 0.000000 14 H 6.006004 4.928345 3.725491 0.000000 15 S 5.838752 4.772216 3.982380 3.312844 0.000000 16 O 7.026176 5.659755 4.273909 3.259450 1.406037 17 O 5.642663 4.995589 4.805889 4.501723 1.404460 18 H 5.937255 5.614426 5.101957 1.799150 3.982303 19 H 5.562797 3.719039 1.799150 2.085934 3.312820 16 17 18 19 16 O 0.000000 17 O 2.635257 0.000000 18 H 4.273979 4.806054 0.000000 19 H 3.259350 4.501592 3.725492 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4932459 0.5927408 0.5764152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4027307271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124952691583E-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=6.46D-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= 24 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 -0.000172645 0.000004628 -0.000220327 2 6 -0.000172667 -0.000004655 -0.000220355 3 6 -0.000082782 0.000006915 -0.000087857 4 6 0.000015671 -0.000004309 0.000031712 5 6 0.000015684 0.000004312 0.000031731 6 6 -0.000082739 -0.000006920 -0.000087811 7 6 -0.000259628 -0.000006743 -0.000330636 8 6 -0.000259726 0.000006711 -0.000330733 9 1 -0.000007266 0.000000730 -0.000008285 10 1 0.000010276 0.000001010 0.000008995 11 1 0.000010278 -0.000001009 0.000008996 12 1 -0.000007259 -0.000000730 -0.000008278 13 1 -0.000021942 -0.000000475 -0.000029085 14 1 -0.000028808 0.000000208 -0.000033783 15 16 0.000459494 -0.000000587 0.000787265 16 8 -0.000018966 0.000000309 0.000106961 17 8 0.000653784 0.000000344 0.000444366 18 1 -0.000021958 0.000000472 -0.000029099 19 1 -0.000028800 -0.000000213 -0.000033775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787265 RMS 0.000188113 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 = 0.006552419 at pt 143 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.74815 # 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 -0.869171 0.744089 -0.922400 2 6 0 -0.869167 -0.744115 -0.922382 3 6 0 -1.929937 -1.416482 -0.152361 4 6 0 -2.869029 -0.729157 0.525344 5 6 0 -2.869051 0.729153 0.525302 6 6 0 -1.929974 1.416467 -0.152433 7 6 0 0.047827 1.470827 -1.583080 8 6 0 0.047809 -1.470862 -1.583084 9 1 0 -1.917653 -2.506629 -0.160911 10 1 0 -3.652687 -1.229032 1.093140 11 1 0 -3.652731 1.229036 1.093061 12 1 0 -1.917722 2.506615 -0.161043 13 1 0 0.056473 2.550879 -1.591300 14 1 0 0.846253 -1.042689 -2.173157 15 16 0 2.047979 -0.000075 0.760710 16 8 0 3.159042 0.000053 -0.100983 17 8 0 1.768682 0.000163 2.137166 18 1 0 0.056461 -2.550915 -1.591280 19 1 0 0.846300 1.042647 -2.173110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473175 0.000000 4 C 2.875039 2.468924 1.346697 0.000000 5 C 2.468924 2.875039 2.438219 1.458310 0.000000 6 C 1.473175 2.527103 2.832949 2.438219 1.346697 7 C 1.343701 2.486638 3.780881 4.218226 3.674716 8 C 2.486638 1.343701 2.441599 3.674716 4.218227 9 H 3.499478 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 3.393798 2.184265 1.089214 12 H 2.187605 3.499478 3.923125 3.441850 2.129664 13 H 2.137460 3.487298 4.664368 4.878256 4.044427 14 H 2.774825 2.143886 3.454066 4.602557 4.921849 15 S 3.449117 3.449078 4.320154 4.976337 4.976382 16 O 4.177897 4.177912 5.282700 6.104234 6.104239 17 O 4.107631 4.107679 4.574778 4.963691 4.963677 18 H 3.487298 2.137460 2.702444 4.044427 4.878257 19 H 2.143887 2.774826 4.223533 4.921850 4.602558 6 7 8 9 10 6 C 0.000000 7 C 2.441599 0.000000 8 C 3.780881 2.941690 0.000000 9 H 3.923125 4.658952 2.637883 0.000000 10 H 3.393797 5.305205 4.573219 2.493039 0.000000 11 H 2.134075 4.573219 5.305205 4.305594 2.458069 12 H 1.090250 2.637883 4.658952 5.013244 4.305594 13 H 2.702444 1.080118 4.021760 5.614408 5.937324 14 H 4.223531 2.702488 1.081218 3.719063 5.562723 15 S 4.320247 3.414310 3.414273 4.781050 5.841100 16 O 5.282704 3.746925 3.746996 5.662144 7.023976 17 O 4.574738 4.354815 4.354948 5.015398 5.656160 18 H 4.664368 4.021759 1.080118 2.438246 4.765634 19 H 3.454066 1.081218 2.702489 4.928056 6.005814 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 4.765633 2.438245 0.000000 14 H 6.005812 4.928054 3.725056 0.000000 15 S 5.841171 4.781203 4.000678 3.337479 0.000000 16 O 7.023987 5.662154 4.284122 3.275700 1.406050 17 O 5.656147 5.015339 4.831073 4.529602 1.404506 18 H 5.937325 5.614408 5.101794 1.799193 4.000598 19 H 5.562724 3.719063 1.799193 2.085336 3.337455 16 17 18 19 16 O 0.000000 17 O 2.634846 0.000000 18 H 4.284207 4.831253 0.000000 19 H 3.275590 4.529463 3.725057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4853959 0.5909175 0.5735145 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1287639470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125775352143E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 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 -0.000165799 0.000004535 -0.000210594 2 6 -0.000165828 -0.000004565 -0.000210638 3 6 -0.000080099 0.000006736 -0.000085088 4 6 0.000013946 -0.000004200 0.000027714 5 6 0.000013961 0.000004205 0.000027737 6 6 -0.000080055 -0.000006741 -0.000085044 7 6 -0.000248817 -0.000006531 -0.000314703 8 6 -0.000248922 0.000006502 -0.000314803 9 1 -0.000007015 0.000000711 -0.000007994 10 1 0.000009762 0.000000982 0.000008241 11 1 0.000009765 -0.000000981 0.000008244 12 1 -0.000007008 -0.000000711 -0.000007988 13 1 -0.000020998 -0.000000457 -0.000027629 14 1 -0.000027695 0.000000161 -0.000032084 15 16 0.000442583 -0.000000623 0.000759243 16 8 -0.000025326 0.000000323 0.000101245 17 8 0.000636243 0.000000366 0.000423860 18 1 -0.000021012 0.000000455 -0.000027642 19 1 -0.000027685 -0.000000165 -0.000032074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759243 RMS 0.000181100 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 = 0.006903380 at pt 143 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 10.99245 # 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 -0.874599 0.744076 -0.929232 2 6 0 -0.874595 -0.744102 -0.929216 3 6 0 -1.932467 -1.416472 -0.155208 4 6 0 -2.868781 -0.729158 0.526340 5 6 0 -2.868803 0.729153 0.526298 6 6 0 -1.932503 1.416458 -0.155278 7 6 0 0.039856 1.470769 -1.593446 8 6 0 0.039835 -1.470805 -1.593454 9 1 0 -1.920382 -2.506617 -0.164045 10 1 0 -3.650210 -1.229026 1.097197 11 1 0 -3.650253 1.229030 1.097119 12 1 0 -1.920449 2.506602 -0.164175 13 1 0 0.048426 2.550799 -1.601995 14 1 0 0.836404 -1.042402 -2.185879 15 16 0 2.053283 -0.000083 0.769829 16 8 0 3.158811 0.000061 -0.098978 17 8 0 1.784130 0.000173 2.148354 18 1 0 0.048409 -2.550836 -1.601980 19 1 0 0.836454 1.042358 -2.185828 --------------------------------------------------------------------- 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 2.438214 1.458311 0.000000 6 C 1.473181 2.527087 2.832930 2.438214 1.346697 7 C 1.343685 2.486579 3.780840 4.218215 3.674726 8 C 2.486579 1.343685 2.441614 3.674726 4.218215 9 H 3.499454 2.187605 1.090248 2.129660 3.441843 10 H 3.962772 3.470668 2.134079 1.089209 2.184259 11 H 3.470668 3.962772 3.393788 2.184259 1.089209 12 H 2.187605 3.499454 3.923103 3.441844 2.129661 13 H 2.137483 3.487259 4.664373 4.878322 4.044534 14 H 2.774562 2.143759 3.454012 4.602461 4.921674 15 S 3.465988 3.465947 4.329903 4.981722 4.981770 16 O 4.184647 4.184667 5.284964 6.103659 6.103661 17 O 4.134461 4.134513 4.596344 4.981208 4.981191 18 H 3.487259 2.137483 2.702554 4.044534 4.878322 19 H 2.143760 2.774564 4.223291 4.921675 4.602462 6 7 8 9 10 6 C 0.000000 7 C 2.441613 0.000000 8 C 3.780840 2.941574 0.000000 9 H 3.923103 4.658897 2.637909 0.000000 10 H 3.393788 5.305190 4.573236 2.493045 0.000000 11 H 2.134079 4.573236 5.305190 4.305583 2.458056 12 H 1.090248 2.637909 4.658897 5.013219 4.305583 13 H 2.702554 1.080099 4.021623 5.614389 5.937392 14 H 4.223289 2.702127 1.081212 3.719087 5.562654 15 S 4.330000 3.435457 3.435419 4.790078 5.843569 16 O 5.284962 3.758231 3.758314 5.664439 7.021699 17 O 4.596296 4.382489 4.382632 5.035334 5.669912 18 H 4.664373 4.021622 1.080098 2.438391 4.765765 19 H 3.454012 1.081212 2.702129 4.927776 6.005630 11 12 13 14 15 11 H 0.000000 12 H 2.493045 0.000000 13 H 4.765765 2.438390 0.000000 14 H 6.005628 4.927774 3.724638 0.000000 15 S 5.843643 4.790238 4.018956 3.362058 0.000000 16 O 7.021707 5.664440 4.294161 3.291727 1.406064 17 O 5.669894 5.035264 4.856283 4.557491 1.404555 18 H 5.937392 5.614389 5.101635 1.799234 4.018873 19 H 5.562654 3.719086 1.799234 2.084761 3.362033 16 17 18 19 16 O 0.000000 17 O 2.634435 0.000000 18 H 4.294263 4.856478 0.000000 19 H 3.291606 4.557343 3.724639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4777296 0.5890729 0.5706278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8572674569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126565359473E-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=6.48D-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= 24 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 -0.000158884 0.000004432 -0.000200870 2 6 -0.000158921 -0.000004462 -0.000200926 3 6 -0.000077403 0.000006553 -0.000082304 4 6 0.000012241 -0.000004093 0.000023865 5 6 0.000012256 0.000004097 0.000023888 6 6 -0.000077358 -0.000006562 -0.000082258 7 6 -0.000237888 -0.000006312 -0.000298852 8 6 -0.000237989 0.000006285 -0.000298946 9 1 -0.000006765 0.000000692 -0.000007707 10 1 0.000009249 0.000000953 0.000007508 11 1 0.000009252 -0.000000954 0.000007512 12 1 -0.000006760 -0.000000693 -0.000007703 13 1 -0.000020051 -0.000000439 -0.000026192 14 1 -0.000026551 0.000000119 -0.000030393 15 16 0.000425536 -0.000000665 0.000731155 16 8 -0.000031759 0.000000339 0.000095576 17 8 0.000618395 0.000000391 0.000403232 18 1 -0.000020059 0.000000438 -0.000026203 19 1 -0.000026541 -0.000000119 -0.000030383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731155 RMS 0.000174068 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 = 0.007300870 at pt 143 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.23675 # 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 -0.880020 0.744062 -0.936023 2 6 0 -0.880017 -0.744090 -0.936008 3 6 0 -1.935016 -1.416463 -0.158080 4 6 0 -2.868578 -0.729158 0.527244 5 6 0 -2.868599 0.729154 0.527203 6 6 0 -1.935050 1.416448 -0.158148 7 6 0 0.031919 1.470711 -1.603706 8 6 0 0.031894 -1.470748 -1.603717 9 1 0 -1.923129 -2.506605 -0.167198 10 1 0 -3.647797 -1.229020 1.101109 11 1 0 -3.647840 1.229024 1.101032 12 1 0 -1.923193 2.506590 -0.167324 13 1 0 0.040419 2.550721 -1.612560 14 1 0 0.826595 -1.042126 -2.198478 15 16 0 2.058584 -0.000092 0.778969 16 8 0 3.158422 0.000070 -0.097058 17 8 0 1.799773 0.000183 2.159525 18 1 0 0.040398 -2.550758 -1.612551 19 1 0 0.826648 1.042081 -2.198423 --------------------------------------------------------------------- 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 2.875046 2.468948 1.346698 0.000000 5 C 2.468948 2.875046 2.438209 1.458311 0.000000 6 C 1.473187 2.527070 2.832910 2.438208 1.346698 7 C 1.343670 2.486521 3.780799 4.218205 3.674736 8 C 2.486521 1.343670 2.441628 3.674736 4.218205 9 H 3.499430 2.187604 1.090245 2.129657 3.441837 10 H 3.962771 3.470678 2.134083 1.089204 2.184252 11 H 3.470678 3.962771 3.393778 2.184253 1.089204 12 H 2.187604 3.499430 3.923081 3.441837 2.129658 13 H 2.137505 3.487220 4.664376 4.878384 4.044637 14 H 2.774309 2.143637 3.453961 4.602370 4.921507 15 S 3.482866 3.482823 4.339701 4.987167 4.987216 16 O 4.191228 4.191253 5.287097 6.102970 6.102970 17 O 4.161377 4.161435 4.618097 4.998978 4.998957 18 H 3.487220 2.137505 2.702660 4.044637 4.878385 19 H 2.143638 2.774311 4.223059 4.921508 4.602371 6 7 8 9 10 6 C 0.000000 7 C 2.441628 0.000000 8 C 3.780799 2.941459 0.000000 9 H 3.923081 4.658842 2.637935 0.000000 10 H 3.393778 5.305174 4.573253 2.493052 0.000000 11 H 2.134083 4.573253 5.305175 4.305573 2.458044 12 H 1.090245 2.637935 4.658842 5.013195 4.305573 13 H 2.702660 1.080080 4.021488 5.614369 5.937456 14 H 4.223057 2.701779 1.081207 3.719110 5.562588 15 S 4.339803 3.456555 3.456515 4.799154 5.846095 16 O 5.287088 3.769322 3.769416 5.666612 7.019322 17 O 4.618042 4.410177 4.410331 5.055455 5.683943 18 H 4.664376 4.021488 1.080079 2.438531 4.765892 19 H 3.453961 1.081207 2.701781 4.927507 6.005453 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 4.765891 2.438530 0.000000 14 H 6.005452 4.927504 3.724234 0.000000 15 S 5.846172 4.799321 4.037209 3.386565 0.000000 16 O 7.019326 5.666603 4.304010 3.307500 1.406081 17 O 5.683919 5.055371 4.881515 4.585376 1.404606 18 H 5.937456 5.614369 5.101479 1.799274 4.037121 19 H 5.562589 3.719110 1.799274 2.084206 3.386540 16 17 18 19 16 O 0.000000 17 O 2.634026 0.000000 18 H 4.304128 4.881727 0.000000 19 H 3.307369 4.585219 3.724235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4702482 0.5872075 0.5677558 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5883206819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127322629639E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 24 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 -0.000151910 0.000004320 -0.000191161 2 6 -0.000151936 -0.000004346 -0.000191205 3 6 -0.000074674 0.000006360 -0.000079465 4 6 0.000010520 -0.000003972 0.000020130 5 6 0.000010536 0.000003971 0.000020152 6 6 -0.000074630 -0.000006367 -0.000079419 7 6 -0.000226812 -0.000006082 -0.000283031 8 6 -0.000226922 0.000006056 -0.000283138 9 1 -0.000006521 0.000000673 -0.000007428 10 1 0.000008732 0.000000926 0.000006794 11 1 0.000008734 -0.000000925 0.000006796 12 1 -0.000006514 -0.000000674 -0.000007421 13 1 -0.000019096 -0.000000422 -0.000024777 14 1 -0.000025376 0.000000082 -0.000028709 15 16 0.000408405 -0.000000705 0.000702971 16 8 -0.000038280 0.000000355 0.000089947 17 8 0.000600222 0.000000414 0.000382455 18 1 -0.000019110 0.000000421 -0.000024792 19 1 -0.000025366 -0.000000085 -0.000028700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702971 RMS 0.000167012 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 = 0.007752450 at pt 143 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.48105 # 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 -0.885431 0.744049 -0.942768 2 6 0 -0.885430 -0.744077 -0.942755 3 6 0 -1.937584 -1.416453 -0.160976 4 6 0 -2.868423 -0.729158 0.528053 5 6 0 -2.868443 0.729154 0.528013 6 6 0 -1.937616 1.416438 -0.161043 7 6 0 0.024023 1.470654 -1.613850 8 6 0 0.023994 -1.470693 -1.613866 9 1 0 -1.925894 -2.506593 -0.170370 10 1 0 -3.645458 -1.229013 1.104867 11 1 0 -3.645499 1.229018 1.104792 12 1 0 -1.925956 2.506578 -0.170494 13 1 0 0.032461 2.550644 -1.622993 14 1 0 0.816837 -1.041858 -2.210941 15 16 0 2.063882 -0.000102 0.788131 16 8 0 3.157859 0.000080 -0.095233 17 8 0 1.815622 0.000195 2.170676 18 1 0 0.032433 -2.550683 -1.622990 19 1 0 0.816895 1.041812 -2.210882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527052 1.473192 0.000000 4 C 2.875049 2.468959 1.346698 0.000000 5 C 2.468959 2.875049 2.438203 1.458312 0.000000 6 C 1.473193 2.527052 2.832891 2.438203 1.346698 7 C 1.343656 2.486464 3.780758 4.218194 3.674747 8 C 2.486464 1.343657 2.441643 3.674747 4.218194 9 H 3.499405 2.187603 1.090243 2.129655 3.441830 10 H 3.962768 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 3.923060 3.441830 2.129655 13 H 2.137526 3.487181 4.664379 4.878445 4.044737 14 H 2.774066 2.143521 3.453913 4.602283 4.921346 15 S 3.499745 3.499700 4.349549 4.992674 4.992726 16 O 4.197618 4.197648 5.289086 6.102159 6.102156 17 O 4.188382 4.188446 4.640049 5.017016 5.016991 18 H 3.487181 2.137526 2.702763 4.044738 4.878445 19 H 2.143523 2.774068 4.222835 4.921348 4.602284 6 7 8 9 10 6 C 0.000000 7 C 2.441642 0.000000 8 C 3.780758 2.941347 0.000000 9 H 3.923060 4.658788 2.637960 0.000000 10 H 3.393768 5.305159 4.573270 2.493058 0.000000 11 H 2.134087 4.573269 5.305160 4.305563 2.458032 12 H 1.090243 2.637960 4.658788 5.013171 4.305563 13 H 2.702762 1.080062 4.021356 5.614349 5.937518 14 H 4.222833 2.701442 1.081202 3.719134 5.562526 15 S 4.349655 3.477594 3.477551 4.808277 5.848684 16 O 5.289071 3.780174 3.780281 5.668651 7.016839 17 O 4.639985 4.437873 4.438040 5.075769 5.698271 18 H 4.664379 4.021356 1.080062 2.438667 4.766015 19 H 3.453913 1.081202 2.701444 4.927247 6.005284 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 4.766014 2.438665 0.000000 14 H 6.005282 4.927245 3.723843 0.000000 15 S 5.848764 4.808452 4.055428 3.410983 0.000000 16 O 7.016839 5.668630 4.313646 3.322986 1.406101 17 O 5.698242 5.075671 4.906769 4.613244 1.404658 18 H 5.937518 5.614349 5.101327 1.799313 4.055336 19 H 5.562526 3.719133 1.799312 2.083671 3.410958 16 17 18 19 16 O 0.000000 17 O 2.633619 0.000000 18 H 4.313783 4.907000 0.000000 19 H 3.322843 4.613076 3.723844 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4629538 0.5853216 0.5648991 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3220110023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000377 0.000000 -0.000484 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128047066925E-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=6.50D-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= 24 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 -0.000144850 0.000004197 -0.000181428 2 6 -0.000144879 -0.000004226 -0.000181475 3 6 -0.000071938 0.000006162 -0.000076608 4 6 0.000008777 -0.000003855 0.000016515 5 6 0.000008792 0.000003853 0.000016538 6 6 -0.000071890 -0.000006169 -0.000076559 7 6 -0.000215618 -0.000005841 -0.000267268 8 6 -0.000215735 0.000005818 -0.000267385 9 1 -0.000006274 0.000000652 -0.000007144 10 1 0.000008207 0.000000896 0.000006098 11 1 0.000008208 -0.000000894 0.000006099 12 1 -0.000006266 -0.000000652 -0.000007136 13 1 -0.000018134 -0.000000405 -0.000023369 14 1 -0.000024175 0.000000046 -0.000027038 15 16 0.000391228 -0.000000745 0.000674669 16 8 -0.000044867 0.000000370 0.000084383 17 8 0.000581727 0.000000438 0.000361521 18 1 -0.000018150 0.000000404 -0.000023384 19 1 -0.000024164 -0.000000049 -0.000027028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674669 RMS 0.000159935 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 = 0.008269433 at pt 143 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.72535 # 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 -0.890829 0.744035 -0.949465 2 6 0 -0.890830 -0.744064 -0.949453 3 6 0 -1.940173 -1.416444 -0.163900 4 6 0 -2.868321 -0.729158 0.528761 5 6 0 -2.868341 0.729154 0.528722 6 6 0 -1.940204 1.416428 -0.163964 7 6 0 0.016175 1.470598 -1.623873 8 6 0 0.016142 -1.470638 -1.623893 9 1 0 -1.928679 -2.506581 -0.173564 10 1 0 -3.643199 -1.229007 1.108466 11 1 0 -3.643239 1.229012 1.108391 12 1 0 -1.928738 2.506566 -0.173685 13 1 0 0.024555 2.550569 -1.633286 14 1 0 0.807144 -1.041600 -2.223254 15 16 0 2.069174 -0.000114 0.797316 16 8 0 3.157108 0.000091 -0.093513 17 8 0 1.831690 0.000208 2.181808 18 1 0 0.024521 -2.550609 -1.633291 19 1 0 0.807207 1.041553 -2.223189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527034 1.473198 0.000000 4 C 2.875051 2.468970 1.346699 0.000000 5 C 2.468970 2.875052 2.438198 1.458311 0.000000 6 C 1.473198 2.527035 2.832872 2.438198 1.346699 7 C 1.343643 2.486408 3.780718 4.218184 3.674757 8 C 2.486408 1.343643 2.441657 3.674757 4.218184 9 H 3.499380 2.187602 1.090241 2.129653 3.441824 10 H 3.962765 3.470697 2.134091 1.089194 2.184239 11 H 3.470697 3.962766 3.393759 2.184239 1.089193 12 H 2.187602 3.499380 3.923038 3.441824 2.129653 13 H 2.137547 3.487142 4.664381 4.878503 4.044834 14 H 2.773832 2.143411 3.453867 4.602201 4.921192 15 S 3.516620 3.516573 4.359448 4.998248 4.998302 16 O 4.203796 4.203831 5.290917 6.101215 6.101209 17 O 4.215478 4.215548 4.662209 5.035339 5.035310 18 H 3.487142 2.137547 2.702862 4.044835 4.878503 19 H 2.143412 2.773834 4.222620 4.921194 4.602202 6 7 8 9 10 6 C 0.000000 7 C 2.441657 0.000000 8 C 3.780719 2.941236 0.000000 9 H 3.923038 4.658735 2.637985 0.000000 10 H 3.393758 5.305145 4.573286 2.493065 0.000000 11 H 2.134091 4.573286 5.305145 4.305553 2.458019 12 H 1.090241 2.637985 4.658735 5.013147 4.305553 13 H 2.702862 1.080045 4.021227 5.614328 5.937577 14 H 4.222618 2.701116 1.081198 3.719157 5.562466 15 S 4.359560 3.498564 3.498519 4.817449 5.851341 16 O 5.290894 3.790759 3.790880 5.670542 7.014243 17 O 4.662135 4.465574 4.465754 5.096287 5.712919 18 H 4.664381 4.021226 1.080044 2.438797 4.766134 19 H 3.453868 1.081199 2.701118 4.926996 6.005121 11 12 13 14 15 11 H 0.000000 12 H 2.493065 0.000000 13 H 4.766133 2.438796 0.000000 14 H 6.005119 4.926994 3.723465 0.000000 15 S 5.851426 4.817632 4.073607 3.435296 0.000000 16 O 7.014239 5.670509 4.323046 3.338151 1.406121 17 O 5.712883 5.096174 4.932040 4.641081 1.404713 18 H 5.937577 5.614328 5.101178 1.799350 4.073509 19 H 5.562467 3.719156 1.799350 2.083153 3.435270 16 17 18 19 16 O 0.000000 17 O 2.633215 0.000000 18 H 4.323203 4.932292 0.000000 19 H 3.337993 4.640901 3.723466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4558489 0.5834153 0.5620587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0584290760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000377 0.000000 -0.000481 Rot= 1.000000 0.000000 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128738610090E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-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= 24 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 -0.000137717 0.000004067 -0.000171681 2 6 -0.000137748 -0.000004095 -0.000171735 3 6 -0.000069190 0.000005947 -0.000073713 4 6 0.000007000 -0.000003729 0.000013008 5 6 0.000007016 0.000003727 0.000013033 6 6 -0.000069142 -0.000005956 -0.000073665 7 6 -0.000204325 -0.000005589 -0.000251580 8 6 -0.000204452 0.000005567 -0.000251705 9 1 -0.000006025 0.000000631 -0.000006858 10 1 0.000007669 0.000000864 0.000005416 11 1 0.000007671 -0.000000864 0.000005419 12 1 -0.000006018 -0.000000631 -0.000006851 13 1 -0.000017167 -0.000000388 -0.000021974 14 1 -0.000022948 0.000000014 -0.000025377 15 16 0.000374067 -0.000000788 0.000646278 16 8 -0.000051502 0.000000386 0.000078909 17 8 0.000562932 0.000000466 0.000340430 18 1 -0.000017184 0.000000386 -0.000021990 19 1 -0.000022936 -0.000000016 -0.000025365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646278 RMS 0.000152849 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 = 0.008862650 at pt 143 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 11.96965 # 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 -0.896210 0.744021 -0.956107 2 6 0 -0.896213 -0.744050 -0.956098 3 6 0 -1.942786 -1.416435 -0.166851 4 6 0 -2.868279 -0.729157 0.529363 5 6 0 -2.868299 0.729153 0.529325 6 6 0 -1.942815 1.416418 -0.166913 7 6 0 0.008383 1.470543 -1.633765 8 6 0 0.008346 -1.470584 -1.633791 9 1 0 -1.931487 -2.506569 -0.176781 10 1 0 -3.641032 -1.229000 1.111893 11 1 0 -3.641071 1.229006 1.111820 12 1 0 -1.931542 2.506553 -0.176898 13 1 0 0.016711 2.550496 -1.643432 14 1 0 0.797527 -1.041351 -2.235401 15 16 0 2.074460 -0.000126 0.806524 16 8 0 3.156151 0.000103 -0.091909 17 8 0 1.847988 0.000223 2.192917 18 1 0 0.016669 -2.550537 -1.643446 19 1 0 0.797595 1.041302 -2.235331 --------------------------------------------------------------------- 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 2.875053 2.468980 1.346700 0.000000 5 C 2.468980 2.875053 2.438193 1.458311 0.000000 6 C 1.473203 2.527017 2.832853 2.438192 1.346700 7 C 1.343631 2.486353 3.780679 4.218174 3.674768 8 C 2.486353 1.343631 2.441671 3.674768 4.218175 9 H 3.499354 2.187601 1.090239 2.129651 3.441817 10 H 3.962762 3.470705 2.134094 1.089188 2.184232 11 H 3.470705 3.962762 3.393749 2.184232 1.089188 12 H 2.187601 3.499355 3.923017 3.441817 2.129651 13 H 2.137567 3.487104 4.664382 4.878558 4.044928 14 H 2.773607 2.143306 3.453824 4.602122 4.921044 15 S 3.533483 3.533434 4.369399 5.003896 5.003953 16 O 4.209737 4.209779 5.292576 6.100128 6.100118 17 O 4.242666 4.242744 4.684591 5.053968 5.053933 18 H 3.487104 2.137567 2.702958 4.044928 4.878559 19 H 2.143307 2.773609 4.222412 4.921046 4.602123 6 7 8 9 10 6 C 0.000000 7 C 2.441671 0.000000 8 C 3.780680 2.941127 0.000000 9 H 3.923017 4.658682 2.638009 0.000000 10 H 3.393748 5.305130 4.573303 2.493072 0.000000 11 H 2.134094 4.573302 5.305130 4.305543 2.458007 12 H 1.090239 2.638009 4.658682 5.013123 4.305543 13 H 2.702957 1.080028 4.021100 5.614307 5.937633 14 H 4.222410 2.700801 1.081195 3.719180 5.562409 15 S 4.369516 3.519454 3.519405 4.826671 5.854078 16 O 5.292545 3.801047 3.801184 5.672272 7.011529 17 O 4.684506 4.493271 4.493468 5.117022 5.727910 18 H 4.664382 4.021100 1.080028 2.438924 4.766249 19 H 3.453825 1.081196 2.700803 4.926754 6.004964 11 12 13 14 15 11 H 0.000000 12 H 2.493072 0.000000 13 H 4.766248 2.438922 0.000000 14 H 6.004962 4.926752 3.723099 0.000000 15 S 5.854167 4.826864 4.091735 3.459483 0.000000 16 O 7.011519 5.672226 4.332184 3.352953 1.406143 17 O 5.727867 5.116890 4.957323 4.668870 1.404768 18 H 5.937634 5.614307 5.101033 1.799386 4.091632 19 H 5.562410 3.719179 1.799386 2.082654 3.459456 16 17 18 19 16 O 0.000000 17 O 2.632816 0.000000 18 H 4.332364 4.957598 0.000000 19 H 3.352781 4.668677 3.723101 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4489367 0.5814888 0.5592351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7976765958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129397253004E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-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= 24 RMS=2.47D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=6.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000130536 0.000003924 -0.000161942 2 6 -0.000130574 -0.000003957 -0.000162002 3 6 -0.000066431 0.000005725 -0.000070790 4 6 0.000005177 -0.000003598 0.000009611 5 6 0.000005190 0.000003596 0.000009634 6 6 -0.000066381 -0.000005730 -0.000070737 7 6 -0.000192953 -0.000005323 -0.000235984 8 6 -0.000193087 0.000005304 -0.000236117 9 1 -0.000005777 0.000000607 -0.000006569 10 1 0.000007121 0.000000829 0.000004756 11 1 0.000007122 -0.000000829 0.000004758 12 1 -0.000005769 -0.000000608 -0.000006562 13 1 -0.000016198 -0.000000370 -0.000020594 14 1 -0.000021702 -0.000000016 -0.000023732 15 16 0.000356976 -0.000000836 0.000617820 16 8 -0.000058155 0.000000406 0.000073587 17 8 0.000543884 0.000000495 0.000319198 18 1 -0.000016216 0.000000369 -0.000020612 19 1 -0.000021689 0.000000014 -0.000023721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617820 RMS 0.000145767 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 = 0.009548761 at pt 143 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.21395 # 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 -0.901571 0.744007 -0.962690 2 6 0 -0.901575 -0.744037 -0.962683 3 6 0 -1.945424 -1.416425 -0.169832 4 6 0 -2.868305 -0.729157 0.529851 5 6 0 -2.868324 0.729153 0.529814 6 6 0 -1.945450 1.416409 -0.169892 7 6 0 0.000656 1.470489 -1.643516 8 6 0 0.000613 -1.470531 -1.643548 9 1 0 -1.934318 -2.506557 -0.180023 10 1 0 -3.638970 -1.228994 1.115137 11 1 0 -3.639008 1.229000 1.115065 12 1 0 -1.934370 2.506541 -0.180136 13 1 0 0.008935 2.550425 -1.653423 14 1 0 0.788002 -1.041111 -2.247366 15 16 0 2.079738 -0.000140 0.815758 16 8 0 3.154971 0.000116 -0.090431 17 8 0 1.864533 0.000239 2.204001 18 1 0 0.008885 -2.550467 -1.653446 19 1 0 0.788076 1.041060 -2.247288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526998 1.473207 0.000000 4 C 2.875055 2.468990 1.346702 0.000000 5 C 2.468990 2.875055 2.438187 1.458310 0.000000 6 C 1.473207 2.526998 2.832834 2.438187 1.346701 7 C 1.343620 2.486299 3.780641 4.218164 3.674778 8 C 2.486299 1.343620 2.441685 3.674778 4.218165 9 H 3.499329 2.187600 1.090236 2.129649 3.441810 10 H 3.962758 3.470713 2.134098 1.089183 2.184224 11 H 3.470713 3.962758 3.393739 2.184225 1.089183 12 H 2.187600 3.499329 3.922995 3.441811 2.129650 13 H 2.137587 3.487066 4.664382 4.878612 4.045019 14 H 2.773389 2.143206 3.453784 4.602046 4.920902 15 S 3.550329 3.550277 4.379404 5.009625 5.009686 16 O 4.215417 4.215466 5.294046 6.098889 6.098876 17 O 4.269948 4.270034 4.707206 5.072924 5.072884 18 H 3.487066 2.137587 2.703051 4.045019 4.878613 19 H 2.143207 2.773392 4.222212 4.920904 4.602048 6 7 8 9 10 6 C 0.000000 7 C 2.441685 0.000000 8 C 3.780641 2.941021 0.000000 9 H 3.922995 4.658631 2.638032 0.000000 10 H 3.393738 5.305115 4.573319 2.493079 0.000000 11 H 2.134097 4.573318 5.305116 4.305533 2.457994 12 H 1.090237 2.638032 4.658631 5.013099 4.305533 13 H 2.703050 1.080013 4.020977 5.614286 5.937688 14 H 4.222210 2.700496 1.081193 3.719202 5.562355 15 S 4.379527 3.540249 3.540198 4.835944 5.856904 16 O 5.294006 3.811007 3.811162 5.673826 7.008690 17 O 4.707109 4.520958 4.521173 5.137983 5.743273 18 H 4.664382 4.020977 1.080012 2.439045 4.766360 19 H 3.453784 1.081193 2.700499 4.926520 6.004813 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 4.766359 2.439044 0.000000 14 H 6.004811 4.926518 3.722746 0.000000 15 S 5.856998 4.836147 4.109801 3.483523 0.000000 16 O 7.008675 5.673765 4.341032 3.367353 1.406167 17 O 5.743222 5.137833 4.982611 4.696594 1.404824 18 H 5.937689 5.614286 5.100891 1.799422 4.109692 19 H 5.562356 3.719202 1.799421 2.082171 3.483496 16 17 18 19 16 O 0.000000 17 O 2.632422 0.000000 18 H 4.341238 4.982913 0.000000 19 H 3.367164 4.696386 3.722748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4422212 0.5795421 0.5564292 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5398650467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130023071392E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-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= 24 RMS=2.46D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.23D-09 Max=5.46D-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 -0.000123334 0.000003777 -0.000152246 2 6 -0.000123370 -0.000003807 -0.000152307 3 6 -0.000063674 0.000005481 -0.000067843 4 6 0.000003301 -0.000003445 0.000006332 5 6 0.000003315 0.000003442 0.000006357 6 6 -0.000063622 -0.000005488 -0.000067789 7 6 -0.000181539 -0.000005047 -0.000220517 8 6 -0.000181684 0.000005028 -0.000220662 9 1 -0.000005530 0.000000583 -0.000006280 10 1 0.000006560 0.000000792 0.000004116 11 1 0.000006562 -0.000000793 0.000004119 12 1 -0.000005522 -0.000000583 -0.000006273 13 1 -0.000015227 -0.000000351 -0.000019230 14 1 -0.000020437 -0.000000042 -0.000022103 15 16 0.000340059 -0.000000889 0.000589375 16 8 -0.000064800 0.000000426 0.000068448 17 8 0.000524612 0.000000526 0.000297843 18 1 -0.000015246 0.000000350 -0.000019248 19 1 -0.000020423 0.000000040 -0.000022091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589375 RMS 0.000138713 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 = 0.010344777 at pt 191 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.45824 # 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 -0.906905 0.743993 -0.969208 2 6 0 -0.906912 -0.744024 -0.969203 3 6 0 -1.948089 -1.416416 -0.172842 4 6 0 -2.868409 -0.729157 0.530219 5 6 0 -2.868426 0.729153 0.530182 6 6 0 -1.948114 1.416399 -0.172900 7 6 0 -0.006997 1.470437 -1.653114 8 6 0 -0.007046 -1.470481 -1.653153 9 1 0 -1.937175 -2.506546 -0.183289 10 1 0 -3.637026 -1.228987 1.118184 11 1 0 -3.637063 1.228994 1.118114 12 1 0 -1.937223 2.506529 -0.183398 13 1 0 0.001238 2.550356 -1.663247 14 1 0 0.778583 -1.040879 -2.259128 15 16 0 2.085008 -0.000155 0.825017 16 8 0 3.153547 0.000131 -0.089093 17 8 0 1.881340 0.000258 2.215056 18 1 0 0.001179 -2.550399 -1.663280 19 1 0 0.778664 1.040827 -2.259042 --------------------------------------------------------------------- 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 2.875056 2.438182 1.458309 0.000000 6 C 1.473211 2.526980 2.832815 2.438181 1.346703 7 C 1.343609 2.486246 3.780604 4.218155 3.674788 8 C 2.486246 1.343609 2.441698 3.674788 4.218156 9 H 3.499303 2.187598 1.090234 2.129648 3.441804 10 H 3.962754 3.470720 2.134101 1.089177 2.184217 11 H 3.470720 3.962754 3.393729 2.184217 1.089177 12 H 2.187598 3.499304 3.922974 3.441804 2.129648 13 H 2.137606 3.487029 4.664382 4.878664 4.045106 14 H 2.773180 2.143110 3.453745 4.601974 4.920766 15 S 3.567148 3.567093 4.389464 5.015445 5.015509 16 O 4.220807 4.220864 5.295311 6.097488 6.097470 17 O 4.297324 4.297420 4.730069 5.092233 5.092187 18 H 3.487029 2.137606 2.703140 4.045107 4.878665 19 H 2.143111 2.773183 4.222020 4.920768 4.601976 6 7 8 9 10 6 C 0.000000 7 C 2.441698 0.000000 8 C 3.780604 2.940918 0.000000 9 H 3.922974 4.658580 2.638054 0.000000 10 H 3.393728 5.305101 4.573334 2.493086 0.000000 11 H 2.134101 4.573333 5.305102 4.305523 2.457982 12 H 1.090235 2.638054 4.658580 5.013074 4.305523 13 H 2.703139 1.079998 4.020858 5.614265 5.937740 14 H 4.222018 2.700203 1.081192 3.719224 5.562303 15 S 4.389594 3.560935 3.560881 4.845269 5.859833 16 O 5.295261 3.820603 3.820777 5.675188 7.005721 17 O 4.729959 4.548625 4.548859 5.159184 5.759039 18 H 4.664382 4.020857 1.079997 2.439162 4.766467 19 H 3.453746 1.081192 2.700205 4.926295 6.004667 11 12 13 14 15 11 H 0.000000 12 H 2.493087 0.000000 13 H 4.766466 2.439161 0.000000 14 H 6.004665 4.926292 3.722406 0.000000 15 S 5.859932 4.845484 4.127791 3.507392 0.000000 16 O 7.005700 5.675110 4.349559 3.381303 1.406191 17 O 5.758980 5.159012 5.007896 4.724232 1.404881 18 H 5.937741 5.614265 5.100755 1.799456 4.127676 19 H 5.562304 3.719224 1.799456 2.081705 3.507364 16 17 18 19 16 O 0.000000 17 O 2.632036 0.000000 18 H 4.349793 5.008229 0.000000 19 H 3.381095 4.724007 3.722407 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4357073 0.5775752 0.5536418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2851201827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130616239205E-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=6.54D-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= 22 RMS=2.45D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.08D-09 Max=5.19D-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 -0.000116139 0.000003611 -0.000142596 2 6 -0.000116176 -0.000003641 -0.000142665 3 6 -0.000060925 0.000005224 -0.000064887 4 6 0.000001372 -0.000003293 0.000003175 5 6 0.000001388 0.000003289 0.000003201 6 6 -0.000060868 -0.000005233 -0.000064833 7 6 -0.000170117 -0.000004752 -0.000205225 8 6 -0.000170274 0.000004735 -0.000205376 9 1 -0.000005282 0.000000556 -0.000005989 10 1 0.000005988 0.000000754 0.000003501 11 1 0.000005991 -0.000000754 0.000003504 12 1 -0.000005275 -0.000000556 -0.000005982 13 1 -0.000014260 -0.000000332 -0.000017886 14 1 -0.000019159 -0.000000064 -0.000020503 15 16 0.000323398 -0.000000938 0.000561002 16 8 -0.000071409 0.000000445 0.000063564 17 8 0.000505174 0.000000557 0.000276389 18 1 -0.000014281 0.000000331 -0.000017906 19 1 -0.000019145 0.000000061 -0.000020489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561002 RMS 0.000131709 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 = 0.011276271 at pt 191 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.70254 # 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 -0.912209 0.743979 -0.975653 2 6 0 -0.912218 -0.744011 -0.975651 3 6 0 -1.950786 -1.416407 -0.175885 4 6 0 -2.868599 -0.729156 0.530455 5 6 0 -2.868616 0.729152 0.530420 6 6 0 -1.950808 1.416389 -0.175940 7 6 0 -0.014564 1.470387 -1.662545 8 6 0 -0.014620 -1.470431 -1.662592 9 1 0 -1.940061 -2.506534 -0.186582 10 1 0 -3.635217 -1.228981 1.121020 11 1 0 -3.635253 1.228988 1.120951 12 1 0 -1.940105 2.506516 -0.186686 13 1 0 -0.006370 2.550289 -1.672891 14 1 0 0.769288 -1.040655 -2.270666 15 16 0 2.090269 -0.000173 0.834300 16 8 0 3.151860 0.000147 -0.087908 17 8 0 1.898426 0.000278 2.226079 18 1 0 -0.006440 -2.550333 -1.672937 19 1 0 0.769377 1.040602 -2.270572 --------------------------------------------------------------------- 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 2.875056 2.469008 1.346704 0.000000 5 C 2.469008 2.875057 2.438176 1.458308 0.000000 6 C 1.473216 2.526962 2.832796 2.438176 1.346704 7 C 1.343598 2.486195 3.780568 4.218146 3.674798 8 C 2.486195 1.343598 2.441711 3.674798 4.218147 9 H 3.499278 2.187596 1.090232 2.129647 3.441797 10 H 3.962749 3.470727 2.134104 1.089171 2.184209 11 H 3.470727 3.962749 3.393719 2.184209 1.089171 12 H 2.187597 3.499278 3.922953 3.441797 2.129647 13 H 2.137625 3.486993 4.664382 4.878714 4.045191 14 H 2.772979 2.143018 3.453708 4.601906 4.920635 15 S 3.583932 3.583873 4.399581 5.021365 5.021433 16 O 4.225877 4.225943 5.296353 6.095915 6.095892 17 O 4.324795 4.324900 4.753195 5.111922 5.111869 18 H 3.486992 2.137625 2.703226 4.045192 4.878715 19 H 2.143019 2.772981 4.221835 4.920637 4.601907 6 7 8 9 10 6 C 0.000000 7 C 2.441711 0.000000 8 C 3.780568 2.940818 0.000000 9 H 3.922952 4.658530 2.638075 0.000000 10 H 3.393718 5.305087 4.573348 2.493094 0.000000 11 H 2.134104 4.573348 5.305088 4.305512 2.457969 12 H 1.090233 2.638074 4.658531 5.013050 4.305512 13 H 2.703226 1.079983 4.020742 5.614244 5.937790 14 H 4.221832 2.699920 1.081191 3.719245 5.562254 15 S 4.399720 3.581494 3.581437 4.854648 5.862880 16 O 5.296292 3.829795 3.829991 5.676341 7.002619 17 O 4.753069 4.576259 4.576515 5.180639 5.775244 18 H 4.664382 4.020742 1.079982 2.439275 4.766570 19 H 3.453709 1.081191 2.699922 4.926078 6.004527 11 12 13 14 15 11 H 0.000000 12 H 2.493094 0.000000 13 H 4.766569 2.439273 0.000000 14 H 6.004525 4.926075 3.722077 0.000000 15 S 5.862986 4.854876 4.145692 3.531064 0.000000 16 O 7.002591 5.676245 4.357730 3.394754 1.406216 17 O 5.775174 5.180443 5.033167 4.751759 1.404938 18 H 5.937791 5.614244 5.100622 1.799490 4.145569 19 H 5.562254 3.719245 1.799489 2.081257 3.531034 16 17 18 19 16 O 0.000000 17 O 2.631659 0.000000 18 H 4.357996 5.033533 0.000000 19 H 3.394524 4.751515 3.722079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4294009 0.5755880 0.5508738 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0335814947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131177042171E-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=6.55D-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= 24 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 -0.000108985 0.000003434 -0.000133054 2 6 -0.000109019 -0.000003467 -0.000133115 3 6 -0.000058184 0.000004945 -0.000061920 4 6 -0.000000609 -0.000003105 0.000000148 5 6 -0.000000594 0.000003101 0.000000179 6 6 -0.000058128 -0.000004952 -0.000061864 7 6 -0.000158729 -0.000004447 -0.000190138 8 6 -0.000158903 0.000004430 -0.000190311 9 1 -0.000005043 0.000000529 -0.000005703 10 1 0.000005404 0.000000712 0.000002910 11 1 0.000005407 -0.000000712 0.000002912 12 1 -0.000005033 -0.000000528 -0.000005694 13 1 -0.000013297 -0.000000311 -0.000016562 14 1 -0.000017875 -0.000000081 -0.000018932 15 16 0.000307075 -0.000000988 0.000532794 16 8 -0.000077944 0.000000464 0.000058996 17 8 0.000485636 0.000000589 0.000254857 18 1 -0.000013322 0.000000310 -0.000016585 19 1 -0.000017858 0.000000077 -0.000018918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532794 RMS 0.000124782 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 = 0.012370018 at pt 191 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 12.94683 # 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 -0.917477 0.743965 -0.982017 2 6 0 -0.917489 -0.743998 -0.982018 3 6 0 -1.953516 -1.416398 -0.178961 4 6 0 -2.868889 -0.729155 0.530551 5 6 0 -2.868904 0.729151 0.530517 6 6 0 -1.953536 1.416380 -0.179012 7 6 0 -0.022032 1.470338 -1.671793 8 6 0 -0.022097 -1.470384 -1.671849 9 1 0 -1.942979 -2.506522 -0.189901 10 1 0 -3.633562 -1.228974 1.123626 11 1 0 -3.633596 1.228982 1.123558 12 1 0 -1.943018 2.506504 -0.190001 13 1 0 -0.013876 2.550225 -1.682340 14 1 0 0.760137 -1.040440 -2.281957 15 16 0 2.095520 -0.000192 0.843607 16 8 0 3.149886 0.000165 -0.086889 17 8 0 1.915810 0.000302 2.237062 18 1 0 -0.013959 -2.550270 -1.682400 19 1 0 0.760235 1.040385 -2.281853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526943 1.473219 0.000000 4 C 2.875057 2.469017 1.346705 0.000000 5 C 2.469017 2.875057 2.438170 1.458307 0.000000 6 C 1.473220 2.526944 2.832778 2.438170 1.346705 7 C 1.343589 2.486145 3.780532 4.218137 3.674807 8 C 2.486145 1.343589 2.441723 3.674807 4.218138 9 H 3.499252 2.187594 1.090230 2.129646 3.441791 10 H 3.962743 3.470733 2.134107 1.089166 2.184201 11 H 3.470733 3.962744 3.393708 2.184201 1.089165 12 H 2.187595 3.499252 3.922931 3.441791 2.129646 13 H 2.137644 3.486957 4.664381 4.878762 4.045273 14 H 2.772785 2.142930 3.453673 4.601840 4.920509 15 S 3.600670 3.600608 4.409759 5.027399 5.027472 16 O 4.230595 4.230671 5.297154 6.094160 6.094132 17 O 4.352358 4.352475 4.776598 5.132020 5.131959 18 H 3.486957 2.137644 2.703309 4.045274 4.878763 19 H 2.142932 2.772788 4.221657 4.920511 4.601841 6 7 8 9 10 6 C 0.000000 7 C 2.441723 0.000000 8 C 3.780532 2.940723 0.000000 9 H 3.922931 4.658482 2.638094 0.000000 10 H 3.393708 5.305073 4.573362 2.493101 0.000000 11 H 2.134107 4.573361 5.305074 4.305502 2.457956 12 H 1.090230 2.638093 4.658482 5.013026 4.305502 13 H 2.703309 1.079969 4.020631 5.614223 5.937837 14 H 4.221654 2.699647 1.081191 3.719265 5.562206 15 S 4.409907 3.601906 3.601845 4.864083 5.866063 16 O 5.297081 3.838541 3.838762 5.677268 6.999378 17 O 4.776455 4.603845 4.604127 5.202362 5.791924 18 H 4.664381 4.020631 1.079968 2.439382 4.766669 19 H 3.453674 1.081191 2.699650 4.925868 6.004392 11 12 13 14 15 11 H 0.000000 12 H 2.493101 0.000000 13 H 4.766668 2.439381 0.000000 14 H 6.004390 4.925865 3.721762 0.000000 15 S 5.866175 4.864325 4.163483 3.554507 0.000000 16 O 6.999343 5.677151 4.365508 3.407651 1.406241 17 O 5.791844 5.202138 5.058410 4.779148 1.404995 18 H 5.937838 5.614223 5.100495 1.799522 4.163354 19 H 5.562207 3.719265 1.799522 2.080825 3.554474 16 17 18 19 16 O 0.000000 17 O 2.631291 0.000000 18 H 4.365809 5.058815 0.000000 19 H 3.407397 4.778882 3.721764 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4233091 0.5735803 0.5481260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7854090770 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.chk" B after Tr= -0.000373 0.000000 -0.000464 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131705884525E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 24 RMS=2.43D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.19D-09 Max=5.49D-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 -0.000101863 0.000003236 -0.000123604 2 6 -0.000101913 -0.000003272 -0.000123691 3 6 -0.000055515 0.000004650 -0.000058978 4 6 -0.000002621 -0.000002935 -0.000002730 5 6 -0.000002601 0.000002929 -0.000002699 6 6 -0.000055453 -0.000004656 -0.000058921 7 6 -0.000147443 -0.000004132 -0.000175350 8 6 -0.000147621 0.000004117 -0.000175519 9 1 -0.000004799 0.000000497 -0.000005407 10 1 0.000004809 0.000000666 0.000002345 11 1 0.000004811 -0.000000667 0.000002348 12 1 -0.000004791 -0.000000499 -0.000005402 13 1 -0.000012344 -0.000000289 -0.000015260 14 1 -0.000016589 -0.000000098 -0.000017394 15 16 0.000291154 -0.000001047 0.000504785 16 8 -0.000084352 0.000000487 0.000054820 17 8 0.000466064 0.000000626 0.000233314 18 1 -0.000012363 0.000000289 -0.000015281 19 1 -0.000016570 0.000000098 -0.000017377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504785 RMS 0.000117959 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 = 0.013653123 at pt 191 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.19113 # 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 -0.922703 0.743951 -0.988290 2 6 0 -0.922717 -0.743985 -0.988295 3 6 0 -1.956285 -1.416389 -0.182070 4 6 0 -2.869291 -0.729155 0.530495 5 6 0 -2.869305 0.729150 0.530462 6 6 0 -1.956302 1.416370 -0.182119 7 6 0 -0.029389 1.470292 -1.680840 8 6 0 -0.029462 -1.470340 -1.680906 9 1 0 -1.945932 -2.506510 -0.193249 10 1 0 -3.632081 -1.228967 1.125983 11 1 0 -3.632114 1.228975 1.125917 12 1 0 -1.945967 2.506492 -0.193343 13 1 0 -0.021267 2.550163 -1.691577 14 1 0 0.751152 -1.040233 -2.292973 15 16 0 2.100760 -0.000214 0.852936 16 8 0 3.147604 0.000185 -0.086053 17 8 0 1.933511 0.000328 2.247998 18 1 0 -0.021363 -2.550210 -1.691652 19 1 0 0.751260 1.040177 -2.292857 --------------------------------------------------------------------- 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 2.875057 2.469026 1.346707 0.000000 5 C 2.469026 2.875058 2.438165 1.458305 0.000000 6 C 1.473223 2.526925 2.832759 2.438164 1.346707 7 C 1.343579 2.486097 3.780498 4.218129 3.674816 8 C 2.486097 1.343580 2.441734 3.674817 4.218129 9 H 3.499226 2.187592 1.090228 2.129645 3.441784 10 H 3.962738 3.470739 2.134109 1.089159 2.184193 11 H 3.470739 3.962738 3.393698 2.184193 1.089159 12 H 2.187592 3.499227 3.922910 3.441784 2.129646 13 H 2.137662 3.486923 4.664380 4.878808 4.045351 14 H 2.772598 2.142846 3.453639 4.601777 4.920388 15 S 3.617350 3.617284 4.420001 5.033560 5.033638 16 O 4.234928 4.235014 5.297696 6.092215 6.092181 17 O 4.380010 4.380140 4.800295 5.152559 5.152490 18 H 3.486922 2.137662 2.703389 4.045352 4.878809 19 H 2.142848 2.772602 4.221485 4.920390 4.601778 6 7 8 9 10 6 C 0.000000 7 C 2.441734 0.000000 8 C 3.780498 2.940631 0.000000 9 H 3.922910 4.658435 2.638111 0.000000 10 H 3.393697 5.305059 4.573374 2.493108 0.000000 11 H 2.134109 4.573374 5.305060 4.305492 2.457943 12 H 1.090228 2.638110 4.658435 5.013002 4.305492 13 H 2.703389 1.079955 4.020525 5.614202 5.937883 14 H 4.221482 2.699387 1.081192 3.719284 5.562160 15 S 4.420158 3.622147 3.622082 4.873576 5.869400 16 O 5.297609 3.846796 3.847044 5.677950 6.995997 17 O 4.800134 4.631365 4.631675 5.224366 5.809122 18 H 4.664380 4.020524 1.079954 2.439485 4.766764 19 H 3.453640 1.081192 2.699390 4.925666 6.004262 11 12 13 14 15 11 H 0.000000 12 H 2.493108 0.000000 13 H 4.766763 2.439484 0.000000 14 H 6.004260 4.925663 3.721459 0.000000 15 S 5.869521 4.873835 4.181145 3.577685 0.000000 16 O 6.995954 5.677811 4.372852 3.419933 1.406266 17 O 5.809029 5.224112 5.083608 4.806366 1.405051 18 H 5.937884 5.614202 5.100373 1.799554 4.181007 19 H 5.562161 3.719283 1.799554 2.080410 3.577650 16 17 18 19 16 O 0.000000 17 O 2.630935 0.000000 18 H 4.373193 5.084055 0.000000 19 H 3.419653 4.806076 3.721461 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4174401 0.5715520 0.5453996 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5407799943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132203292361E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 24 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 -0.000094860 0.000003029 -0.000114344 2 6 -0.000094905 -0.000003063 -0.000114424 3 6 -0.000052872 0.000004329 -0.000056031 4 6 -0.000004682 -0.000002737 -0.000005471 5 6 -0.000004663 0.000002730 -0.000005444 6 6 -0.000052809 -0.000004339 -0.000055968 7 6 -0.000136269 -0.000003808 -0.000160847 8 6 -0.000136458 0.000003792 -0.000161030 9 1 -0.000004565 0.000000464 -0.000005122 10 1 0.000004207 0.000000619 0.000001812 11 1 0.000004209 -0.000000619 0.000001816 12 1 -0.000004557 -0.000000464 -0.000005114 13 1 -0.000011407 -0.000000267 -0.000013996 14 1 -0.000015302 -0.000000107 -0.000015895 15 16 0.000275747 -0.000001105 0.000477088 16 8 -0.000090614 0.000000510 0.000051088 17 8 0.000446513 0.000000662 0.000211782 18 1 -0.000011430 0.000000267 -0.000014020 19 1 -0.000015283 0.000000107 -0.000015878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477088 RMS 0.000111267 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 = 0.015163838 at pt 191 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.43542 # 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 -0.927879 0.743937 -0.994461 2 6 0 -0.927897 -0.743973 -0.994470 3 6 0 -1.959098 -1.416379 -0.185215 4 6 0 -2.869821 -0.729154 0.530274 5 6 0 -2.869834 0.729149 0.530243 6 6 0 -1.959110 1.416360 -0.185260 7 6 0 -0.036618 1.470248 -1.689665 8 6 0 -0.036701 -1.470297 -1.689743 9 1 0 -1.948925 -2.506498 -0.196626 10 1 0 -3.630801 -1.228961 1.128069 11 1 0 -3.630832 1.228969 1.128004 12 1 0 -1.948954 2.506479 -0.196714 13 1 0 -0.028527 2.550104 -1.700581 14 1 0 0.742358 -1.040035 -2.303682 15 16 0 2.105989 -0.000239 0.862285 16 8 0 3.144988 0.000208 -0.085414 17 8 0 1.951549 0.000358 2.258879 18 1 0 -0.028638 -2.550152 -1.700674 19 1 0 0.742477 1.039977 -2.303553 --------------------------------------------------------------------- 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 2.875057 2.469035 1.346708 0.000000 5 C 2.469035 2.875058 2.438159 1.458303 0.000000 6 C 1.473227 2.526907 2.832740 2.438158 1.346708 7 C 1.343571 2.486050 3.780465 4.218120 3.674824 8 C 2.486050 1.343571 2.441745 3.674825 4.218121 9 H 3.499200 2.187590 1.090226 2.129645 3.441777 10 H 3.962732 3.470745 2.134112 1.089153 2.184184 11 H 3.470745 3.962732 3.393687 2.184185 1.089153 12 H 2.187590 3.499201 3.922889 3.441777 2.129645 13 H 2.137681 3.486890 4.664378 4.878852 4.045427 14 H 2.772419 2.142766 3.453607 4.601717 4.920273 15 S 3.633959 3.633888 4.430309 5.039865 5.039948 16 O 4.238838 4.238936 5.297959 6.090071 6.090031 17 O 4.407747 4.407892 4.824302 5.173574 5.173495 18 H 3.486889 2.137680 2.703466 4.045428 4.878853 19 H 2.142768 2.772423 4.221321 4.920275 4.601718 6 7 8 9 10 6 C 0.000000 7 C 2.441744 0.000000 8 C 3.780465 2.940545 0.000000 9 H 3.922888 4.658389 2.638127 0.000000 10 H 3.393686 5.305045 4.573386 2.493115 0.000000 11 H 2.134111 4.573385 5.305046 4.305481 2.457930 12 H 1.090226 2.638126 4.658390 5.012977 4.305481 13 H 2.703465 1.079942 4.020424 5.614181 5.937926 14 H 4.221318 2.699137 1.081194 3.719302 5.562115 15 S 4.430478 3.642189 3.642120 4.883130 5.872917 16 O 5.297856 3.854511 3.854789 5.678371 6.992475 17 O 4.824120 4.658796 4.659139 5.246668 5.826884 18 H 4.664378 4.020423 1.079941 2.439583 4.766855 19 H 3.453608 1.081194 2.699141 4.925472 6.004138 11 12 13 14 15 11 H 0.000000 12 H 2.493115 0.000000 13 H 4.766853 2.439581 0.000000 14 H 6.004135 4.925469 3.721169 0.000000 15 S 5.873046 4.883408 4.198653 3.600558 0.000000 16 O 6.992422 5.678206 4.379718 3.431537 1.406291 17 O 5.826777 5.246380 5.108741 4.833376 1.405107 18 H 5.937927 5.614181 5.100256 1.799586 4.198506 19 H 5.562116 3.719301 1.799585 2.080013 3.600520 16 17 18 19 16 O 0.000000 17 O 2.630591 0.000000 18 H 4.380103 5.109236 0.000000 19 H 3.431227 4.833058 3.721171 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4118038 0.5695027 0.5426957 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2998989810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132669914314E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 24 RMS=2.41D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.68D-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 -0.000088003 0.000002795 -0.000105270 2 6 -0.000088043 -0.000002835 -0.000105344 3 6 -0.000050283 0.000003988 -0.000053130 4 6 -0.000006779 -0.000002514 -0.000008055 5 6 -0.000006766 0.000002506 -0.000008022 6 6 -0.000050217 -0.000003995 -0.000053061 7 6 -0.000125250 -0.000003467 -0.000146693 8 6 -0.000125461 0.000003459 -0.000146903 9 1 -0.000004338 0.000000429 -0.000004842 10 1 0.000003595 0.000000568 0.000001311 11 1 0.000003598 -0.000000569 0.000001314 12 1 -0.000004326 -0.000000428 -0.000004831 13 1 -0.000010484 -0.000000244 -0.000012763 14 1 -0.000014022 -0.000000114 -0.000014440 15 16 0.000260935 -0.000001166 0.000449790 16 8 -0.000096698 0.000000533 0.000047872 17 8 0.000427054 0.000000702 0.000190282 18 1 -0.000010514 0.000000242 -0.000012791 19 1 -0.000014001 0.000000109 -0.000014423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449790 RMS 0.000104738 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 = 0.016950697 at pt 191 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.67971 # 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 -0.932999 0.743923 -1.000518 2 6 0 -0.933021 -0.743960 -1.000531 3 6 0 -1.961959 -1.416370 -0.188398 4 6 0 -2.870498 -0.729153 0.529875 5 6 0 -2.870509 0.729148 0.529845 6 6 0 -1.961968 1.416350 -0.188438 7 6 0 -0.043699 1.470206 -1.698242 8 6 0 -0.043795 -1.470257 -1.698334 9 1 0 -1.951963 -2.506486 -0.200033 10 1 0 -3.629747 -1.228954 1.129858 11 1 0 -3.629776 1.228962 1.129795 12 1 0 -1.951985 2.506467 -0.200114 13 1 0 -0.035637 2.550048 -1.709327 14 1 0 0.733782 -1.039846 -2.314050 15 16 0 2.111206 -0.000267 0.871649 16 8 0 3.142014 0.000233 -0.084990 17 8 0 1.969946 0.000391 2.269692 18 1 0 -0.035767 -2.550098 -1.709441 19 1 0 0.733915 1.039786 -2.313905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526888 1.473230 0.000000 4 C 2.875057 2.469043 1.346709 0.000000 5 C 2.469043 2.875058 2.438152 1.458301 0.000000 6 C 1.473230 2.526889 2.832721 2.438152 1.346709 7 C 1.343562 2.486006 3.780433 4.218112 3.674832 8 C 2.486006 1.343563 2.441754 3.674833 4.218113 9 H 3.499175 2.187587 1.090224 2.129644 3.441770 10 H 3.962726 3.470750 2.134114 1.089147 2.184175 11 H 3.470750 3.962726 3.393676 2.184176 1.089147 12 H 2.187587 3.499175 3.922867 3.441770 2.129645 13 H 2.137699 3.486858 4.664377 4.878895 4.045499 14 H 2.772248 2.142689 3.453576 4.601659 4.920162 15 S 3.650481 3.650405 4.440689 5.046331 5.046421 16 O 4.242287 4.242399 5.297924 6.087722 6.087674 17 O 4.435561 4.435722 4.848638 5.195103 5.195013 18 H 3.486857 2.137698 2.703539 4.045500 4.878896 19 H 2.142691 2.772251 4.221163 4.920164 4.601661 6 7 8 9 10 6 C 0.000000 7 C 2.441754 0.000000 8 C 3.780433 2.940463 0.000000 9 H 3.922866 4.658345 2.638140 0.000000 10 H 3.393675 5.305031 4.573396 2.493122 0.000000 11 H 2.134113 4.573395 5.305032 4.305471 2.457916 12 H 1.090224 2.638139 4.658346 5.012953 4.305471 13 H 2.703539 1.079929 4.020328 5.614161 5.937967 14 H 4.221160 2.698899 1.081196 3.719318 5.562072 15 S 4.440870 3.662000 3.661927 4.892748 5.876639 16 O 5.297803 3.861628 3.861943 5.678510 6.988813 17 O 4.848431 4.686109 4.686490 5.269283 5.845260 18 H 4.664377 4.020327 1.079928 2.439677 4.766942 19 H 3.453577 1.081197 2.698903 4.925286 6.004018 11 12 13 14 15 11 H 0.000000 12 H 2.493122 0.000000 13 H 4.766940 2.439675 0.000000 14 H 6.004016 4.925282 3.720891 0.000000 15 S 5.876778 4.893047 4.215979 3.623078 0.000000 16 O 6.988749 5.678317 4.386057 3.442391 1.406315 17 O 5.845138 5.268955 5.133781 4.860131 1.405162 18 H 5.937968 5.614161 5.100145 1.799616 4.215822 19 H 5.562074 3.719318 1.799616 2.079632 3.623036 16 17 18 19 16 O 0.000000 17 O 2.630260 0.000000 18 H 4.386493 5.134333 0.000000 19 H 3.442045 4.859781 3.720894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4064118 0.5674320 0.5400155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0629999616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133106519175E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 25 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 -0.000081278 0.000002550 -0.000096386 2 6 -0.000081329 -0.000002593 -0.000096481 3 6 -0.000047787 0.000003628 -0.000050283 4 6 -0.000008904 -0.000002291 -0.000010473 5 6 -0.000008885 0.000002283 -0.000010439 6 6 -0.000047713 -0.000003636 -0.000050212 7 6 -0.000114460 -0.000003119 -0.000132964 8 6 -0.000114687 0.000003109 -0.000133183 9 1 -0.000004116 0.000000392 -0.000004563 10 1 0.000002978 0.000000513 0.000000844 11 1 0.000002981 -0.000000514 0.000000847 12 1 -0.000004106 -0.000000392 -0.000004553 13 1 -0.000009578 -0.000000219 -0.000011560 14 1 -0.000012756 -0.000000114 -0.000013038 15 16 0.000246793 -0.000001234 0.000422965 16 8 -0.000102566 0.000000559 0.000045239 17 8 0.000407751 0.000000746 0.000168847 18 1 -0.000009607 0.000000219 -0.000011589 19 1 -0.000012732 0.000000112 -0.000013018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422965 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 = 0.019071810 at pt 287 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 13.92400 # 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 -0.938054 0.743909 -1.006445 2 6 0 -0.938081 -0.743948 -1.006464 3 6 0 -1.964876 -1.416361 -0.191619 4 6 0 -2.871340 -0.729152 0.529280 5 6 0 -2.871350 0.729147 0.529253 6 6 0 -1.964880 1.416340 -0.191654 7 6 0 -0.050614 1.470167 -1.706545 8 6 0 -0.050724 -1.470220 -1.706653 9 1 0 -1.955052 -2.506474 -0.203472 10 1 0 -3.628951 -1.228947 1.131324 11 1 0 -3.628978 1.228956 1.131263 12 1 0 -1.955066 2.506454 -0.203545 13 1 0 -0.042578 2.549994 -1.717789 14 1 0 0.725457 -1.039665 -2.324034 15 16 0 2.116410 -0.000298 0.881022 16 8 0 3.138656 0.000262 -0.084796 17 8 0 1.988724 0.000430 2.280423 18 1 0 -0.042728 -2.550046 -1.717926 19 1 0 0.725606 1.039603 -2.323871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526870 1.473234 0.000000 4 C 2.875057 2.469052 1.346711 0.000000 5 C 2.469052 2.875058 2.438146 1.458299 0.000000 6 C 1.473234 2.526870 2.832702 2.438145 1.346711 7 C 1.343555 2.485963 3.780402 4.218105 3.674840 8 C 2.485963 1.343555 2.441763 3.674841 4.218106 9 H 3.499149 2.187584 1.090222 2.129644 3.441763 10 H 3.962719 3.470755 2.134115 1.089140 2.184166 11 H 3.470755 3.962720 3.393664 2.184167 1.089140 12 H 2.187584 3.499149 3.922845 3.441763 2.129645 13 H 2.137716 3.486827 4.664375 4.878936 4.045569 14 H 2.772083 2.142615 3.453546 4.601605 4.920057 15 S 3.666896 3.666815 4.451144 5.052979 5.053076 16 O 4.245234 4.245363 5.297571 6.085161 6.085104 17 O 4.463440 4.463621 4.873319 5.217184 5.217082 18 H 3.486826 2.137716 2.703610 4.045570 4.878937 19 H 2.142617 2.772087 4.221012 4.920059 4.601607 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780403 2.940387 0.000000 9 H 3.922845 4.658303 2.638151 0.000000 10 H 3.393663 5.305017 4.573405 2.493129 0.000000 11 H 2.134115 4.573404 5.305018 4.305460 2.457903 12 H 1.090222 2.638150 4.658303 5.012928 4.305460 13 H 2.703609 1.079916 4.020238 5.614142 5.938006 14 H 4.221009 2.698673 1.081200 3.719333 5.562031 15 S 4.451340 3.681543 3.681467 4.902433 5.880595 16 O 5.297431 3.868092 3.868446 5.678351 6.985013 17 O 4.873084 4.713273 4.713696 5.292227 5.864304 18 H 4.664375 4.020237 1.079915 2.439765 4.767025 19 H 3.453547 1.081201 2.698676 4.925107 6.003903 11 12 13 14 15 11 H 0.000000 12 H 2.493129 0.000000 13 H 4.767023 2.439763 0.000000 14 H 6.003900 4.925102 3.720626 0.000000 15 S 5.880746 4.902755 4.233088 3.645191 0.000000 16 O 6.984938 5.678125 4.391816 3.452414 1.406339 17 O 5.864164 5.291855 5.158697 4.886580 1.405215 18 H 5.938007 5.614141 5.100040 1.799646 4.232921 19 H 5.562033 3.719333 1.799646 2.079267 3.645143 16 17 18 19 16 O 0.000000 17 O 2.629944 0.000000 18 H 4.392310 5.159314 0.000000 19 H 3.452028 4.886192 3.720630 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4012775 0.5653395 0.5373606 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8303483500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133513991440E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-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= 27 RMS=2.64D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-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 -0.000074755 0.000002286 -0.000087762 2 6 -0.000074810 -0.000002330 -0.000087865 3 6 -0.000045371 0.000003246 -0.000047493 4 6 -0.000011051 -0.000002050 -0.000012729 5 6 -0.000011030 0.000002040 -0.000012693 6 6 -0.000045293 -0.000003254 -0.000047416 7 6 -0.000103916 -0.000002763 -0.000119664 8 6 -0.000104159 0.000002754 -0.000119900 9 1 -0.000003903 0.000000352 -0.000004289 10 1 0.000002359 0.000000456 0.000000412 11 1 0.000002362 -0.000000457 0.000000415 12 1 -0.000003892 -0.000000353 -0.000004279 13 1 -0.000008697 -0.000000194 -0.000010398 14 1 -0.000011504 -0.000000110 -0.000011686 15 16 0.000233406 -0.000001306 0.000396702 16 8 -0.000108195 0.000000586 0.000043240 17 8 0.000388655 0.000000793 0.000147502 18 1 -0.000008728 0.000000194 -0.000010429 19 1 -0.000011479 0.000000108 -0.000011665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396702 RMS 0.000092282 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 = 0.021591077 at pt 287 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24429 NET REACTION COORDINATE UP TO THIS POINT = 14.16829 # 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 -0.943036 0.743896 -1.012226 2 6 0 -0.943068 -0.743936 -1.012251 3 6 0 -1.967855 -1.416352 -0.194880 4 6 0 -2.872371 -0.729151 0.528473 5 6 0 -2.872379 0.729146 0.528448 6 6 0 -1.967854 1.416330 -0.194910 7 6 0 -0.057339 1.470130 -1.714539 8 6 0 -0.057464 -1.470185 -1.714666 9 1 0 -1.958199 -2.506462 -0.206943 10 1 0 -3.628448 -1.228940 1.132434 11 1 0 -3.628473 1.228949 1.132376 12 1 0 -1.958204 2.506441 -0.207007 13 1 0 -0.049324 2.549944 -1.725932 14 1 0 0.717418 -1.039492 -2.333588 15 16 0 2.121601 -0.000335 0.890396 16 8 0 3.134887 0.000294 -0.084852 17 8 0 2.007905 0.000474 2.291055 18 1 0 -0.049499 -2.549998 -1.726098 19 1 0 0.717585 1.039427 -2.333404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458297 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218097 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218099 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499124 3.922823 3.441756 2.129644 13 H 2.137734 3.486798 4.664374 4.878975 4.045636 14 H 2.771926 2.142545 3.453518 4.601553 4.919956 15 S 3.683185 3.683098 4.461680 5.059834 5.059939 16 O 4.247637 4.247784 5.296883 6.082385 6.082319 17 O 4.491369 4.491572 4.898361 5.239860 5.239743 18 H 3.486797 2.137733 2.703677 4.045637 4.878976 19 H 2.142547 2.771930 4.220868 4.919958 4.601555 6 7 8 9 10 6 C 0.000000 7 C 2.441769 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393651 5.305003 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305005 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012903 4.305449 13 H 2.703676 1.079903 4.020153 5.614122 5.938043 14 H 4.220864 2.698457 1.081205 3.719347 5.561992 15 S 4.461892 3.700775 3.700694 4.912189 5.884821 16 O 5.296720 3.873836 3.874237 5.677874 6.981082 17 O 4.898094 4.740244 4.740716 5.315515 5.884075 18 H 4.664374 4.020152 1.079902 2.439849 4.767103 19 H 3.453519 1.081205 2.698461 4.924935 6.003793 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767102 2.439846 0.000000 14 H 6.003790 4.924930 3.720374 0.000000 15 S 5.884985 4.912538 4.249942 3.666831 0.000000 16 O 6.980994 5.677612 4.396937 3.461521 1.406363 17 O 5.883913 5.315092 5.183452 4.912658 1.405267 18 H 5.938044 5.614122 5.099941 1.799676 4.249764 19 H 5.561993 3.719347 1.799675 2.078919 3.666777 16 17 18 19 16 O 0.000000 17 O 2.629644 0.000000 18 H 4.397498 5.184142 0.000000 19 H 3.461089 4.912227 3.720378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964169 0.5632247 0.5347326 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6022514843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Comp_Labs_Y3\Exercises\chelotropic_final.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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133893326262E-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=6.61D-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= 27 RMS=2.72D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.77D-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 -0.000068446 0.000002002 -0.000079412 2 6 -0.000068504 -0.000002047 -0.000079522 3 6 -0.000043056 0.000002844 -0.000044770 4 6 -0.000013215 -0.000001794 -0.000014821 5 6 -0.000013194 0.000001783 -0.000014783 6 6 -0.000042972 -0.000002853 -0.000044687 7 6 -0.000093661 -0.000002397 -0.000106836 8 6 -0.000093923 0.000002390 -0.000107091 9 1 -0.000003700 0.000000311 -0.000004023 10 1 0.000001740 0.000000396 0.000000014 11 1 0.000001742 -0.000000397 0.000000018 12 1 -0.000003688 -0.000000311 -0.000004013 13 1 -0.000007843 -0.000000168 -0.000009280 14 1 -0.000010274 -0.000000102 -0.000010390 15 16 0.000220851 -0.000001385 0.000371069 16 8 -0.000113564 0.000000616 0.000041935 17 8 0.000369827 0.000000845 0.000126272 18 1 -0.000007876 0.000000169 -0.000009312 19 1 -0.000010247 0.000000100 -0.000010367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371069 RMS 0.000086414 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 = 0.024587330 at pt 287 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 14.41257 # 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 -14.41257 2 -0.01735 -14.16829 3 -0.01731 -13.92400 4 -0.01727 -13.67971 5 -0.01722 -13.43542 6 -0.01717 -13.19113 7 -0.01712 -12.94683 8 -0.01706 -12.70254 9 -0.01700 -12.45824 10 -0.01694 -12.21395 11 -0.01688 -11.96965 12 -0.01681 -11.72535 13 -0.01673 -11.48105 14 -0.01666 -11.23675 15 -0.01658 -10.99245 16 -0.01650 -10.74815 17 -0.01641 -10.50385 18 -0.01632 -10.25956 19 -0.01623 -10.01526 20 -0.01614 -9.77096 21 -0.01604 -9.52666 22 -0.01593 -9.28236 23 -0.01583 -9.03806 24 -0.01572 -8.79376 25 -0.01560 -8.54946 26 -0.01548 -8.30516 27 -0.01536 -8.06086 28 -0.01523 -7.81656 29 -0.01510 -7.57227 30 -0.01495 -7.32797 31 -0.01480 -7.08367 32 -0.01464 -6.83938 33 -0.01447 -6.59508 34 -0.01429 -6.35078 35 -0.01409 -6.10648 36 -0.01388 -5.86218 37 -0.01366 -5.61789 38 -0.01341 -5.37359 39 -0.01315 -5.12930 40 -0.01286 -4.88501 41 -0.01255 -4.64074 42 -0.01221 -4.39647 43 -0.01184 -4.15221 44 -0.01143 -3.90796 45 -0.01098 -3.66371 46 -0.01049 -3.41947 47 -0.00994 -3.17524 48 -0.00935 -2.93100 49 -0.00869 -2.68677 50 -0.00797 -2.44253 51 -0.00718 -2.19828 52 -0.00633 -1.95403 53 -0.00543 -1.70977 54 -0.00448 -1.46551 55 -0.00351 -1.22124 56 -0.00254 -0.97697 57 -0.00162 -0.73271 58 -0.00082 -0.48846 59 -0.00023 -0.24424 60 0.00000 0.00000 61 -0.00030 0.24425 62 -0.00137 0.48847 63 -0.00340 0.73272 64 -0.00647 0.97699 65 -0.01053 1.22127 66 -0.01537 1.46554 67 -0.02077 1.70981 68 -0.02655 1.95407 69 -0.03252 2.19834 70 -0.03854 2.44260 71 -0.04448 2.68687 72 -0.05024 2.93114 73 -0.05572 3.17540 74 -0.06083 3.41966 75 -0.06549 3.66389 76 -0.06965 3.90809 77 -0.07325 4.15222 78 -0.07631 4.39623 79 -0.07884 4.64010 80 -0.08093 4.88387 81 -0.08268 5.12770 82 -0.08415 5.37167 83 -0.08540 5.61571 84 -0.08648 5.85974 85 -0.08741 6.10372 86 -0.08822 6.34766 87 -0.08895 6.59163 88 -0.08963 6.83567 89 -0.09026 7.07981 90 -0.09087 7.32401 91 -0.09145 7.56826 92 -0.09202 7.81253 93 -0.09257 8.05681 94 -0.09310 8.30110 95 -0.09362 8.54540 96 -0.09413 8.78969 97 -0.09462 9.03399 98 -0.09510 9.27829 99 -0.09556 9.52259 100 -0.09601 9.76688 101 -0.09645 10.01118 102 -0.09687 10.25548 103 -0.09729 10.49978 104 -0.09769 10.74408 105 -0.09807 10.98838 106 -0.09845 11.23267 107 -0.09881 11.47697 108 -0.09916 11.72127 109 -0.09950 11.96557 110 -0.09983 12.20987 111 -0.10015 12.45417 112 -0.10045 12.69847 113 -0.10075 12.94277 114 -0.10103 13.18706 115 -0.10131 13.43136 116 -0.10157 13.67566 117 -0.10182 13.91996 118 -0.10207 14.16426 119 -0.10230 14.40856 120 -0.10253 14.65286 121 -0.10274 14.89716 122 -0.10295 15.14146 123 -0.10315 15.38575 124 -0.10333 15.63005 125 -0.10351 15.87435 126 -0.10369 16.11865 127 -0.10385 16.36295 128 -0.10401 16.60725 129 -0.10415 16.85154 130 -0.10429 17.09584 131 -0.10443 17.34014 132 -0.10455 17.58444 133 -0.10467 17.82874 134 -0.10478 18.07304 135 -0.10488 18.31734 136 -0.10498 18.56164 137 -0.10507 18.80594 138 -0.10515 19.05023 139 -0.10523 19.29453 140 -0.10530 19.53883 141 -0.10536 19.78313 142 -0.10541 20.02744 143 -0.10547 20.27174 144 -0.10551 20.51604 145 -0.10555 20.76034 -------------------------------------------------------------------------- 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 -0.943036 0.743896 -1.012226 2 6 0 -0.943068 -0.743936 -1.012251 3 6 0 -1.967855 -1.416352 -0.194880 4 6 0 -2.872371 -0.729151 0.528473 5 6 0 -2.872379 0.729146 0.528448 6 6 0 -1.967854 1.416330 -0.194910 7 6 0 -0.057339 1.470130 -1.714539 8 6 0 -0.057464 -1.470185 -1.714666 9 1 0 -1.958199 -2.506462 -0.206943 10 1 0 -3.628448 -1.228940 1.132434 11 1 0 -3.628473 1.228949 1.132376 12 1 0 -1.958204 2.506441 -0.207007 13 1 0 -0.049324 2.549944 -1.725932 14 1 0 0.717418 -1.039492 -2.333588 15 16 0 2.121601 -0.000335 0.890396 16 8 0 3.134887 0.000294 -0.084852 17 8 0 2.007905 0.000474 2.291055 18 1 0 -0.049499 -2.549998 -1.726098 19 1 0 0.717585 1.039427 -2.333404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526852 1.473237 0.000000 4 C 2.875057 2.469060 1.346712 0.000000 5 C 2.469060 2.875058 2.438140 1.458297 0.000000 6 C 1.473237 2.526852 2.832682 2.438139 1.346712 7 C 1.343547 2.485923 3.780373 4.218097 3.674847 8 C 2.485923 1.343547 2.441770 3.674847 4.218099 9 H 3.499123 2.187581 1.090220 2.129644 3.441756 10 H 3.962713 3.470759 2.134117 1.089133 2.184157 11 H 3.470759 3.962713 3.393652 2.184157 1.089133 12 H 2.187581 3.499124 3.922823 3.441756 2.129644 13 H 2.137734 3.486798 4.664374 4.878975 4.045636 14 H 2.771926 2.142545 3.453518 4.601553 4.919956 15 S 3.683185 3.683098 4.461680 5.059834 5.059939 16 O 4.247637 4.247784 5.296883 6.082385 6.082319 17 O 4.491369 4.491572 4.898361 5.239860 5.239743 18 H 3.486797 2.137733 2.703677 4.045637 4.878976 19 H 2.142547 2.771930 4.220868 4.919958 4.601555 6 7 8 9 10 6 C 0.000000 7 C 2.441769 0.000000 8 C 3.780373 2.940315 0.000000 9 H 3.922823 4.658262 2.638160 0.000000 10 H 3.393651 5.305003 4.573413 2.493136 0.000000 11 H 2.134117 4.573412 5.305005 4.305449 2.457889 12 H 1.090220 2.638159 4.658262 5.012903 4.305449 13 H 2.703676 1.079903 4.020153 5.614122 5.938043 14 H 4.220864 2.698457 1.081205 3.719347 5.561992 15 S 4.461892 3.700775 3.700694 4.912189 5.884821 16 O 5.296720 3.873836 3.874237 5.677874 6.981082 17 O 4.898094 4.740244 4.740716 5.315515 5.884075 18 H 4.664374 4.020152 1.079902 2.439849 4.767103 19 H 3.453519 1.081205 2.698461 4.924935 6.003793 11 12 13 14 15 11 H 0.000000 12 H 2.493136 0.000000 13 H 4.767102 2.439846 0.000000 14 H 6.003790 4.924930 3.720374 0.000000 15 S 5.884985 4.912538 4.249942 3.666831 0.000000 16 O 6.980994 5.677612 4.396937 3.461521 1.406363 17 O 5.883913 5.315092 5.183452 4.912658 1.405267 18 H 5.938044 5.614122 5.099941 1.799676 4.249764 19 H 5.561993 3.719347 1.799675 2.078919 3.666777 16 17 18 19 16 O 0.000000 17 O 2.629644 0.000000 18 H 4.397498 5.184142 0.000000 19 H 3.461089 4.912227 3.720378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3964169 0.5632247 0.5347326 ********************************************************************** 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 -- 0.16350 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 3.946364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946345 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133023 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133038 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174319 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 4.369072 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369089 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847567 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851643 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851641 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847565 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 0.841570 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836006 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 6.576386 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.567729 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841573 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 0.836005 Mulliken charges: 1 1 C 0.053636 2 C 0.053655 3 C -0.174339 4 C -0.133023 5 C -0.133038 6 C -0.174319 7 C -0.369072 8 C -0.369089 9 H 0.152433 10 H 0.148357 11 H 0.148359 12 H 0.152435 13 H 0.158430 14 H 0.163994 15 S 1.143273 16 O -0.576386 17 O -0.567729 18 H 0.158427 19 H 0.163995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053636 2 C 0.053655 3 C -0.021905 4 C 0.015334 5 C 0.015321 6 C -0.021884 7 C -0.046647 8 C -0.046668 15 S 1.143273 16 O -0.576386 17 O -0.567729 APT charges: 1 1 C 0.053636 2 C 0.053655 3 C -0.174339 4 C -0.133023 5 C -0.133038 6 C -0.174319 7 C -0.369072 8 C -0.369089 9 H 0.152433 10 H 0.148357 11 H 0.148359 12 H 0.152435 13 H 0.158430 14 H 0.163994 15 S 1.143273 16 O -0.576386 17 O -0.567729 18 H 0.158427 19 H 0.163995 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053636 2 C 0.053655 3 C -0.021905 4 C 0.015334 5 C 0.015321 6 C -0.021884 7 C -0.046647 8 C -0.046668 15 S 1.143273 16 O -0.576386 17 O -0.567729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4965 Y= -0.0031 Z= -0.6505 Tot= 2.5798 N-N= 3.206022514843D+02 E-N=-5.697972014891D+02 KE=-3.403487166606D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.166 0.004 70.631 -51.868 0.006 77.913 This type of calculation cannot be archived. VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 3 hours 33 minutes 14.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 03 20:45:26 2017.