Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15048. 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 02-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=100,calcall,maxcycle=50) pm6 geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/6=50,10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/6=50,10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/6=50,10=4,14=-1,18=10,26=1,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.51571 -1.17083 -0.23112 C -1.428 -1.4018 0.54148 C -0.48973 -0.33508 0.88075 C -0.76263 0.99863 0.35218 C -1.93572 1.17369 -0.49859 C -2.77858 0.14914 -0.76698 H 0.90949 -1.62693 1.87179 H -3.21978 -1.96608 -0.47648 H -1.21511 -2.3937 0.93903 C 0.6781 -0.62048 1.54656 C 0.12939 2.02195 0.52456 H -2.10971 2.17183 -0.90153 H -3.66161 0.2793 -1.3888 H 0.88666 2.04201 1.30069 H 0.05815 2.94964 -0.03024 H 1.24492 0.12963 2.08554 O 1.76789 1.13215 -0.44873 S 2.06539 -0.27987 -0.28936 O 1.81686 -1.38203 -1.15917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 50 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 -2.515708 -1.170833 -0.231118 2 6 0 -1.427996 -1.401803 0.541477 3 6 0 -0.489732 -0.335080 0.880748 4 6 0 -0.762627 0.998625 0.352184 5 6 0 -1.935718 1.173692 -0.498590 6 6 0 -2.778578 0.149135 -0.766981 7 1 0 0.909485 -1.626930 1.871787 8 1 0 -3.219782 -1.966083 -0.476481 9 1 0 -1.215109 -2.393702 0.939025 10 6 0 0.678096 -0.620483 1.546559 11 6 0 0.129391 2.021948 0.524560 12 1 0 -2.109706 2.171830 -0.901531 13 1 0 -3.661613 0.279300 -1.388796 14 1 0 0.886659 2.042008 1.300686 15 1 0 0.058154 2.949638 -0.030239 16 1 0 1.244916 0.129627 2.085536 17 8 0 1.767885 1.132152 -0.448734 18 16 0 2.065392 -0.279868 -0.289364 19 8 0 1.816860 -1.382028 -1.159165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354019 0.000000 3 C 2.457500 1.460596 0.000000 4 C 2.849576 2.498120 1.460349 0.000000 5 C 2.429964 2.823596 2.503965 1.459660 0.000000 6 C 1.448643 2.437528 2.861519 2.457279 1.353574 7 H 4.045019 2.698930 2.146822 3.463913 4.642989 8 H 1.090113 2.136621 3.457660 3.938755 3.392270 9 H 2.134526 1.089600 2.183459 3.472320 3.913095 10 C 3.696404 2.460950 1.374257 2.474616 3.772761 11 C 4.214433 3.761358 2.462877 1.368430 2.455819 12 H 3.433320 3.913803 3.476411 2.182392 1.090373 13 H 2.180872 3.397220 3.948306 3.457247 2.138017 14 H 4.923908 4.218277 2.778731 2.169896 3.457915 15 H 4.862448 4.633631 3.452455 2.150902 2.710879 16 H 4.604386 3.445846 2.162515 2.791038 4.228973 17 O 4.868292 4.197035 3.002853 2.657591 3.704171 18 S 4.667300 3.762020 2.810848 3.169199 4.262100 19 O 4.435879 3.663559 3.252339 3.821706 4.588018 6 7 8 9 10 6 C 0.000000 7 H 4.870248 0.000000 8 H 2.180183 4.762377 0.000000 9 H 3.438155 2.443744 2.491030 0.000000 10 C 4.230056 1.082705 4.593123 2.664137 0.000000 11 C 3.692125 3.967099 5.303153 4.634374 2.885828 12 H 2.134664 5.589041 4.305260 5.003202 4.643490 13 H 1.087818 5.929591 2.463590 4.306863 5.315919 14 H 4.614345 3.713190 6.007160 4.921763 2.681942 15 H 4.053721 5.028662 5.925227 5.577809 3.951757 16 H 4.932113 1.801026 5.557829 3.705860 1.083719 17 O 4.662395 3.705968 5.871682 4.822424 2.870638 18 S 4.886329 2.796653 5.550802 4.091323 2.326203 19 O 4.859662 3.173323 5.116145 3.823444 3.032767 11 12 13 14 15 11 C 0.000000 12 H 2.658901 0.000000 13 H 4.590149 2.495498 0.000000 14 H 1.084541 3.720862 5.570209 0.000000 15 H 1.083275 2.462469 4.776301 1.811512 0.000000 16 H 2.694795 4.934233 6.013935 2.097984 3.719862 17 O 2.103260 4.040008 5.575888 2.159830 2.530133 18 S 3.115915 4.880268 5.858328 3.051029 3.811281 19 O 4.155663 5.302283 5.729433 4.317426 4.809454 16 17 18 19 16 H 0.000000 17 O 2.775082 0.000000 18 S 2.545784 1.451795 0.000000 19 O 3.624956 2.613085 1.425861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6574051 0.8107124 0.6888768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0580412280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = -0.540824093218E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-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=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.67D-05 Max=8.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.79D-06 Max=9.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.32D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.46D-07 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.72D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=4.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16689 -1.09743 -1.08156 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90293 -0.84631 -0.77303 -0.74638 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56408 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51717 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43960 -0.43349 -0.42444 Alpha occ. eigenvalues -- -0.39987 -0.37829 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00815 0.02266 0.03184 0.04511 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20818 0.21284 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30005 0.30521 0.33598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058333 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242987 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808559 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141806 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079328 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209018 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826425 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857450 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838225 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529488 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101680 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856476 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846400 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.848842 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852573 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826676 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645405 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808500 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621830 Mulliken charges: 1 1 C -0.058333 2 C -0.242987 3 C 0.191441 4 C -0.141806 5 C -0.079328 6 C -0.209018 7 H 0.173575 8 H 0.142550 9 H 0.161775 10 C -0.529488 11 C -0.101680 12 H 0.143524 13 H 0.153600 14 H 0.151158 15 H 0.147427 16 H 0.173324 17 O -0.645405 18 S 1.191500 19 O -0.621830 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084216 2 C -0.081211 3 C 0.191441 4 C -0.141806 5 C 0.064196 6 C -0.055418 10 C -0.182588 11 C 0.196904 17 O -0.645405 18 S 1.191500 19 O -0.621830 APT charges: 1 1 C -0.058333 2 C -0.242987 3 C 0.191441 4 C -0.141806 5 C -0.079328 6 C -0.209018 7 H 0.173575 8 H 0.142550 9 H 0.161775 10 C -0.529488 11 C -0.101680 12 H 0.143524 13 H 0.153600 14 H 0.151158 15 H 0.147427 16 H 0.173324 17 O -0.645405 18 S 1.191500 19 O -0.621830 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084216 2 C -0.081211 3 C 0.191441 4 C -0.141806 5 C 0.064196 6 C -0.055418 10 C -0.182588 11 C 0.196904 17 O -0.645405 18 S 1.191500 19 O -0.621830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3966 Z= 2.4951 Tot= 2.8921 N-N= 3.410580412280D+02 E-N=-6.106961663099D+02 KE=-3.438845039264D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.449 5.296 124.259 19.043 1.585 50.914 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005090 -0.000005667 0.000001772 2 6 -0.000004219 -0.000004605 -0.000007874 3 6 0.000010710 -0.000010456 0.000013895 4 6 0.000013480 0.000023389 0.000009642 5 6 -0.000003794 0.000000920 -0.000006490 6 6 0.000001361 0.000006323 -0.000001035 7 1 0.000005223 0.000002873 -0.000006791 8 1 -0.000000639 0.000000582 0.000001302 9 1 -0.000002005 0.000000579 0.000002702 10 6 -0.000025587 0.000002048 -0.000003668 11 6 -0.000024820 -0.000002410 0.000011621 12 1 0.000000528 -0.000000086 -0.000000397 13 1 0.000000347 -0.000000274 -0.000000719 14 1 0.000002485 0.000000071 -0.000004090 15 1 -0.000001022 -0.000001621 -0.000000064 16 1 0.000002715 0.000000030 -0.000002046 17 8 -0.000000161 -0.000026064 -0.000008202 18 16 0.000026476 0.000009367 -0.000009299 19 8 -0.000006168 0.000005001 0.000009740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026476 RMS 0.000009220 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 0.2658 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 -2.557699 -1.160248 -0.210856 2 6 0 -1.468825 -1.391447 0.562336 3 6 0 -0.531147 -0.325594 0.897388 4 6 0 -0.802430 1.003997 0.369807 5 6 0 -1.974533 1.182726 -0.477865 6 6 0 -2.819871 0.158270 -0.745939 7 1 0 0.876105 -1.618819 1.878702 8 1 0 -3.261506 -1.956116 -0.455202 9 1 0 -1.256636 -2.383367 0.959990 10 6 0 0.648117 -0.611579 1.552760 11 6 0 0.104807 2.022355 0.532842 12 1 0 -2.148557 2.180947 -0.880420 13 1 0 -3.703207 0.290537 -1.366763 14 1 0 0.842590 2.051417 1.328315 15 1 0 0.039870 2.945324 -0.031312 16 1 0 1.201789 0.136745 2.108513 17 8 0 1.710506 1.146628 -0.421070 18 16 0 2.019256 -0.269835 -0.262559 19 8 0 1.773520 -1.370083 -1.138217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355332 0.000000 3 C 2.455965 1.458609 0.000000 4 C 2.846418 2.493853 1.455935 0.000000 5 C 2.429178 2.822078 2.499943 1.457504 0.000000 6 C 1.446906 2.436910 2.858829 2.455649 1.354980 7 H 4.045683 2.698743 2.148434 3.460261 4.639849 8 H 1.090163 2.137274 3.455859 3.935730 3.392513 9 H 2.135338 1.089522 2.182815 3.468264 3.911499 10 C 3.699816 2.463854 1.379118 2.472559 3.771109 11 C 4.215565 3.759153 2.459715 1.373576 2.459707 12 H 3.432098 3.912234 3.472659 2.181820 1.090311 13 H 2.180158 3.397493 3.945626 3.455317 2.138798 14 H 4.924003 4.216951 2.779035 2.172997 3.457325 15 H 4.861617 4.629920 3.447818 2.153861 2.713665 16 H 4.603848 3.443576 2.164175 2.791436 4.227582 17 O 4.856278 4.185338 2.988441 2.638309 3.685653 18 S 4.663050 3.755686 2.802346 3.159817 4.255190 19 O 4.434353 3.661302 3.247481 3.813909 4.582663 6 7 8 9 10 6 C 0.000000 7 H 4.868986 0.000000 8 H 2.179495 4.762426 0.000000 9 H 3.437123 2.444821 2.490947 0.000000 10 C 4.231267 1.082935 4.596178 2.668088 0.000000 11 C 3.696462 3.957827 5.304388 4.631023 2.876287 12 H 2.135408 5.585656 4.305201 5.001559 4.641116 13 H 1.087751 5.928641 2.464446 4.306885 5.317091 14 H 4.615210 3.711426 6.007068 4.920338 2.679504 15 H 4.056659 5.017852 5.924769 5.573020 3.940914 16 H 4.931745 1.800247 5.556412 3.703232 1.084160 17 O 4.648301 3.692272 5.860810 4.813744 2.848854 18 S 4.882016 2.776968 5.546811 4.085721 2.300477 19 O 4.856849 3.157375 5.114825 3.822442 3.013837 11 12 13 14 15 11 C 0.000000 12 H 2.664603 0.000000 13 H 4.594417 2.495419 0.000000 14 H 1.085333 3.720518 5.570316 0.000000 15 H 1.083677 2.468698 4.779326 1.814391 0.000000 16 H 2.691029 4.933285 6.013334 2.098500 3.717125 17 O 2.062793 4.021590 5.561971 2.152271 2.485607 18 S 3.090617 4.874295 5.854902 3.050186 3.782683 19 O 4.133482 5.297071 5.727515 4.319383 4.780534 16 17 18 19 16 H 0.000000 17 O 2.770821 0.000000 18 S 2.540776 1.458362 0.000000 19 O 3.624729 2.617652 1.427483 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6662191 0.8140781 0.6909812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4239336114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.078139 0.017449 0.037567 Rot= 1.000000 0.000027 -0.000017 0.000044 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) = -0.557641001114E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=9.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.16D-04 Max=4.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.36D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.27D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.46D-07 Max=6.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.54D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.00D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.95D-09 Max=4.97D-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 -0.000141949 0.000229597 -0.000059693 2 6 0.000196266 0.000167474 0.000181233 3 6 -0.000339384 0.000136434 -0.000548173 4 6 -0.000144982 -0.000747435 -0.000275428 5 6 0.000403115 0.000044337 0.000191861 6 6 -0.000024595 -0.000183306 0.000124889 7 1 0.000045788 -0.000005665 -0.000079492 8 1 0.000000940 0.000006138 0.000008931 9 1 -0.000000029 0.000008802 0.000007685 10 6 0.001568764 0.000014419 -0.001417483 11 6 0.002374759 -0.000868997 -0.001264642 12 1 0.000023470 -0.000003824 0.000006791 13 1 0.000003636 0.000014133 0.000013051 14 1 -0.000184662 0.000063805 0.000002602 15 1 0.000155509 -0.000121420 -0.000118814 16 1 -0.000094128 -0.000088973 0.000041071 17 8 -0.002405285 0.001245064 0.001123982 18 16 -0.001170428 -0.000216105 0.001926542 19 8 -0.000266804 0.000305522 0.000135090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002405285 RMS 0.000701007 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003035 at pt 43 Maximum DWI gradient std dev = 0.072176685 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 0.26565 # 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 -2.558354 -1.158885 -0.210907 2 6 0 -1.468089 -1.390174 0.563371 3 6 0 -0.531973 -0.325029 0.893846 4 6 0 -0.801618 0.999613 0.367684 5 6 0 -1.972041 1.182542 -0.476611 6 6 0 -2.819810 0.157661 -0.744971 7 1 0 0.882422 -1.619256 1.867864 8 1 0 -3.261385 -1.955771 -0.454401 9 1 0 -1.256483 -2.382217 0.960768 10 6 0 0.659833 -0.611392 1.539289 11 6 0 0.122753 2.013227 0.521139 12 1 0 -2.146280 2.180661 -0.879109 13 1 0 -3.703008 0.292202 -1.365384 14 1 0 0.837621 2.053420 1.337564 15 1 0 0.060582 2.932621 -0.049904 16 1 0 1.198078 0.134497 2.113663 17 8 0 1.694788 1.153192 -0.413246 18 16 0 2.015228 -0.269644 -0.256158 19 8 0 1.771741 -1.368176 -1.137425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357085 0.000000 3 C 2.453980 1.456043 0.000000 4 C 2.842535 2.488686 1.450597 0.000000 5 C 2.428301 2.820354 2.494939 1.454712 0.000000 6 C 1.444603 2.436124 2.855331 2.453565 1.356875 7 H 4.046254 2.697977 2.150406 3.456154 4.636226 8 H 1.090215 2.138146 3.453517 3.931993 3.392921 9 H 2.136407 1.089427 2.182067 3.463441 3.909679 10 C 3.704007 2.467179 1.385280 2.470593 3.769458 11 C 4.217407 3.757086 2.456628 1.380371 2.464488 12 H 3.430578 3.910442 3.468119 2.181166 1.090232 13 H 2.179152 3.397845 3.942152 3.452828 2.139829 14 H 4.924359 4.215923 2.780233 2.176759 3.455989 15 H 4.860573 4.625959 3.442974 2.157380 2.715955 16 H 4.602961 3.440418 2.166148 2.792070 4.225823 17 O 4.845190 4.174480 2.975247 2.620207 3.667494 18 S 4.659448 3.749762 2.795320 3.151954 4.249207 19 O 4.433053 3.659192 3.243657 3.807093 4.578072 6 7 8 9 10 6 C 0.000000 7 H 4.867326 0.000000 8 H 2.178535 4.762068 0.000000 9 H 3.435771 2.445372 2.490822 0.000000 10 C 4.232872 1.083189 4.599794 2.672597 0.000000 11 C 3.702004 3.947873 5.306318 4.627688 2.865957 12 H 2.136390 5.581959 4.305102 4.999675 4.638802 13 H 1.087682 5.927371 2.465422 4.306854 5.318646 14 H 4.616021 3.711034 6.007212 4.919565 2.678343 15 H 4.059579 5.007278 5.924142 5.568090 3.929969 16 H 4.931101 1.798807 5.554367 3.699715 1.084419 17 O 4.634945 3.681014 5.850726 4.805937 2.827946 18 S 4.878434 2.759741 5.543011 4.080192 2.275416 19 O 4.854332 3.144151 5.113135 3.821103 2.995640 11 12 13 14 15 11 C 0.000000 12 H 2.671561 0.000000 13 H 4.599711 2.495224 0.000000 14 H 1.085911 3.719341 5.570020 0.000000 15 H 1.084085 2.474524 4.781936 1.817100 0.000000 16 H 2.687394 4.932364 6.012428 2.101077 3.715429 17 O 2.020899 4.003315 5.548340 2.147204 2.443157 18 S 3.065478 4.869314 5.851861 3.053414 3.757350 19 O 4.111433 5.292624 5.725530 4.324982 4.754748 16 17 18 19 16 H 0.000000 17 O 2.769428 0.000000 18 S 2.539118 1.466908 0.000000 19 O 3.627216 2.624434 1.429227 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6744937 0.8171922 0.6928754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7583240267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000221 -0.000118 -0.000112 Rot= 1.000000 0.000021 -0.000001 0.000034 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) = -0.619524374554E-02 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=9.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.09D-05 Max=9.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.79D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.45D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.28D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.57D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.38D-08 Max=3.71D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.77D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290707 0.000482793 -0.000110572 2 6 0.000355144 0.000405802 0.000394701 3 6 -0.000600794 0.000237912 -0.001190660 4 6 -0.000142090 -0.001563943 -0.000668178 5 6 0.000828876 0.000042944 0.000464767 6 6 -0.000042619 -0.000354513 0.000288393 7 1 0.000120901 -0.000008911 -0.000213010 8 1 0.000006675 0.000008804 0.000014746 9 1 0.000005433 0.000023657 0.000013774 10 6 0.003619809 0.000084878 -0.003598105 11 6 0.005612230 -0.002405486 -0.003227413 12 1 0.000051536 -0.000007503 0.000027158 13 1 0.000005961 0.000036135 0.000029092 14 1 -0.000303975 0.000100799 0.000106265 15 1 0.000433179 -0.000271206 -0.000371493 16 1 -0.000169556 -0.000134868 0.000108532 17 8 -0.005947494 0.002975509 0.002928585 18 16 -0.002898635 -0.000317134 0.004717018 19 8 -0.000643877 0.000664333 0.000286399 ------------------------------------------------------------------- Cartesian Forces: Max 0.005947494 RMS 0.001704115 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004348 at pt 68 Maximum DWI gradient std dev = 0.040197550 at pt 21 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 0.53123 # 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 -2.559153 -1.157424 -0.211144 2 6 0 -1.467249 -1.388800 0.564533 3 6 0 -0.533401 -0.324326 0.890134 4 6 0 -0.801396 0.994899 0.365537 5 6 0 -1.969608 1.182458 -0.475086 6 6 0 -2.819873 0.156737 -0.744007 7 1 0 0.887446 -1.619387 1.858746 8 1 0 -3.261056 -1.955602 -0.453879 9 1 0 -1.256184 -2.381098 0.961298 10 6 0 0.671637 -0.611000 1.526328 11 6 0 0.141359 2.004169 0.509457 12 1 0 -2.144222 2.180318 -0.877818 13 1 0 -3.702712 0.293718 -1.364294 14 1 0 0.830897 2.056772 1.347494 15 1 0 0.079314 2.921026 -0.066622 16 1 0 1.193127 0.132005 2.120015 17 8 0 1.679276 1.160821 -0.405419 18 16 0 2.011496 -0.269869 -0.250022 19 8 0 1.770045 -1.366683 -1.136809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359214 0.000000 3 C 2.451639 1.452994 0.000000 4 C 2.838092 2.482938 1.444776 0.000000 5 C 2.427402 2.818606 2.489360 1.451395 0.000000 6 C 1.441852 2.435273 2.851279 2.451093 1.359181 7 H 4.046838 2.696803 2.152719 3.452007 4.632480 8 H 1.090264 2.139199 3.450730 3.927700 3.393480 9 H 2.137691 1.089324 2.181236 3.458196 3.907826 10 C 3.708826 2.470801 1.392495 2.469043 3.768067 11 C 4.219917 3.755381 2.453998 1.388570 2.469963 12 H 3.428870 3.908615 3.463183 2.180443 1.090141 13 H 2.177912 3.398314 3.938141 3.449871 2.141074 14 H 4.924718 4.215028 2.782106 2.180870 3.453846 15 H 4.859645 4.622208 3.438475 2.161568 2.718004 16 H 4.601797 3.436564 2.168351 2.793009 4.223849 17 O 4.834902 4.164371 2.963117 2.603005 3.649613 18 S 4.656189 3.743951 2.789162 3.144982 4.243713 19 O 4.431998 3.657202 3.240505 3.800845 4.573949 6 7 8 9 10 6 C 0.000000 7 H 4.865507 0.000000 8 H 2.177336 4.761444 0.000000 9 H 3.434209 2.445560 2.490640 0.000000 10 C 4.234913 1.083476 4.603830 2.677499 0.000000 11 C 3.708514 3.937942 5.308883 4.624700 2.855579 12 H 2.137590 5.578310 4.304983 4.997747 4.636856 13 H 1.087624 5.926003 2.466446 4.306800 5.320634 14 H 4.616561 3.711970 6.007343 4.919323 2.678498 15 H 4.062688 4.997547 5.923643 5.563514 3.919636 16 H 4.930254 1.796963 5.551827 3.695597 1.084653 17 O 4.622247 3.671920 5.841346 4.798961 2.808262 18 S 4.875258 2.744374 5.539229 4.074594 2.251003 19 O 4.852057 3.133080 5.111282 3.819575 2.978231 11 12 13 14 15 11 C 0.000000 12 H 2.679448 0.000000 13 H 4.605808 2.494957 0.000000 14 H 1.086524 3.717338 5.569180 0.000000 15 H 1.084594 2.480080 4.784394 1.819763 0.000000 16 H 2.684234 4.931580 6.011307 2.105404 3.714916 17 O 1.978237 3.985181 5.535079 2.143637 2.402703 18 S 3.040636 4.864929 5.849052 3.059269 3.734806 19 O 4.089677 5.288647 5.723614 4.332875 4.731630 16 17 18 19 16 H 0.000000 17 O 2.769950 0.000000 18 S 2.539352 1.476954 0.000000 19 O 3.631226 2.632765 1.430975 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6822172 0.8201228 0.6946075 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0660315591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000158 -0.000095 -0.000061 Rot= 1.000000 0.000016 0.000008 0.000027 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) = -0.744851795082E-02 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=8.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.33D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.75D-04 Max=5.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.41D-05 Max=1.01D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.73D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.72D-06 Max=9.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.47D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.01D-07 Max=7.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.60D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.68D-08 Max=4.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.55D-09 Max=7.80D-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 -0.000526538 0.000838706 -0.000223523 2 6 0.000572913 0.000756014 0.000702866 3 6 -0.001074238 0.000368878 -0.002063796 4 6 -0.000246228 -0.002666909 -0.001189312 5 6 0.001364709 0.000058273 0.000911663 6 6 -0.000094309 -0.000659701 0.000506841 7 1 0.000196274 -0.000002328 -0.000363201 8 1 0.000019125 0.000008160 0.000017464 9 1 0.000013628 0.000044894 0.000019504 10 6 0.006342612 0.000258023 -0.006475041 11 6 0.010167562 -0.004551547 -0.005932366 12 1 0.000086825 -0.000015429 0.000053223 13 1 0.000014206 0.000062048 0.000039846 14 1 -0.000485270 0.000188168 0.000276942 15 1 0.000756150 -0.000466232 -0.000658126 16 1 -0.000291252 -0.000189075 0.000241185 17 8 -0.010744869 0.005773475 0.005398918 18 16 -0.004917687 -0.000765360 0.008310172 19 8 -0.001153612 0.000959944 0.000426740 ------------------------------------------------------------------- Cartesian Forces: Max 0.010744869 RMS 0.003071100 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004734 at pt 68 Maximum DWI gradient std dev = 0.017526814 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 0.79687 # 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 -2.560097 -1.155880 -0.211539 2 6 0 -1.466318 -1.387367 0.565809 3 6 0 -0.535334 -0.323623 0.886315 4 6 0 -0.801689 0.990003 0.363343 5 6 0 -1.967214 1.182494 -0.473335 6 6 0 -2.820033 0.155539 -0.743051 7 1 0 0.891593 -1.619327 1.850822 8 1 0 -3.260583 -1.955567 -0.453573 9 1 0 -1.255841 -2.380039 0.961664 10 6 0 0.683431 -0.610476 1.513872 11 6 0 0.160497 1.995212 0.497831 12 1 0 -2.142333 2.179943 -0.876590 13 1 0 -3.702303 0.295109 -1.363500 14 1 0 0.822752 2.061241 1.357530 15 1 0 0.096233 2.910507 -0.081620 16 1 0 1.187297 0.129279 2.127021 17 8 0 1.663901 1.169346 -0.397629 18 16 0 2.008088 -0.270452 -0.244129 19 8 0 1.768389 -1.365515 -1.136293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361693 0.000000 3 C 2.448999 1.449485 0.000000 4 C 2.833249 2.476815 1.438770 0.000000 5 C 2.426528 2.816896 2.483408 1.447595 0.000000 6 C 1.438712 2.434382 2.846802 2.448295 1.361868 7 H 4.047502 2.695331 2.155282 3.447956 4.628680 8 H 1.090303 2.140415 3.447538 3.922995 3.394203 9 H 2.139171 1.089219 2.180287 3.452741 3.906010 10 C 3.714159 2.474632 1.400536 2.467961 3.766915 11 C 4.223057 3.754063 2.451957 1.397975 2.476051 12 H 3.427030 3.906816 3.458052 2.179614 1.090040 13 H 2.176470 3.398910 3.933725 3.446509 2.142517 14 H 4.924989 4.214210 2.784604 2.185125 3.450823 15 H 4.858855 4.618707 3.434439 2.166239 2.719795 16 H 4.600376 3.432094 2.170698 2.794186 4.221618 17 O 4.825294 4.154908 2.951965 2.586576 3.631928 18 S 4.653316 3.738315 2.783832 3.138888 4.238704 19 O 4.431129 3.655265 3.237842 3.795086 4.570185 6 7 8 9 10 6 C 0.000000 7 H 4.863588 0.000000 8 H 2.175924 4.760657 0.000000 9 H 3.432478 2.445558 2.490395 0.000000 10 C 4.237303 1.083811 4.608183 2.682734 0.000000 11 C 3.715877 3.928101 5.312024 4.622117 2.845243 12 H 2.139000 5.574759 4.304865 4.995846 4.635266 13 H 1.087583 5.924594 2.467514 4.306737 5.322971 14 H 4.616712 3.714116 6.007368 4.919576 2.679911 15 H 4.065950 4.988619 5.923279 5.559354 3.909951 16 H 4.929168 1.794812 5.548845 3.691023 1.084929 17 O 4.610074 3.664517 5.832559 4.792776 2.789789 18 S 4.872488 2.730356 5.535555 4.069094 2.227307 19 O 4.849934 3.123467 5.109288 3.817938 2.961519 11 12 13 14 15 11 C 0.000000 12 H 2.688157 0.000000 13 H 4.612605 2.494632 0.000000 14 H 1.087210 3.714447 5.567707 0.000000 15 H 1.085200 2.485333 4.786690 1.822151 0.000000 16 H 2.681471 4.930856 6.009944 2.111276 3.715339 17 O 1.934974 3.967131 5.522078 2.140932 2.364125 18 S 3.016178 4.861115 5.846488 3.067104 3.714848 19 O 4.068189 5.285023 5.721693 4.342354 4.710924 16 17 18 19 16 H 0.000000 17 O 2.771777 0.000000 18 S 2.540833 1.488303 0.000000 19 O 3.636110 2.642360 1.432681 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6894203 0.8228840 0.6961841 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3509481839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000107 -0.000074 -0.000029 Rot= 1.000000 0.000013 0.000016 0.000021 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) = -0.952540065356E-02 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.18D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.93D-04 Max=6.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=1.03D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.28D-06 Max=8.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.40D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.36D-07 Max=8.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.70D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.26D-08 Max=5.52D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.68D-09 Max=9.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000874685 0.001309553 -0.000408708 2 6 0.000862199 0.001197116 0.001125776 3 6 -0.001793133 0.000460146 -0.003157095 4 6 -0.000517557 -0.004018764 -0.001880632 5 6 0.002002541 0.000126410 0.001539677 6 6 -0.000186995 -0.001129808 0.000781459 7 1 0.000262809 0.000007159 -0.000512873 8 1 0.000038912 0.000003156 0.000014875 9 1 0.000024040 0.000068081 0.000020780 10 6 0.009657513 0.000498594 -0.009851190 11 6 0.015987960 -0.007206867 -0.009297763 12 1 0.000126594 -0.000026720 0.000080896 13 1 0.000029189 0.000090893 0.000043230 14 1 -0.000747352 0.000338368 0.000495135 15 1 0.001088073 -0.000674908 -0.000946647 16 1 -0.000462889 -0.000261402 0.000427482 17 8 -0.016649832 0.009775466 0.008421752 18 16 -0.007064947 -0.001718513 0.012556599 19 8 -0.001782442 0.001162042 0.000547246 ------------------------------------------------------------------- Cartesian Forces: Max 0.016649832 RMS 0.004767729 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003875 at pt 69 Maximum DWI gradient std dev = 0.009371319 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 1.06253 # 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 -2.561170 -1.154277 -0.212048 2 6 0 -1.465319 -1.385910 0.567184 3 6 0 -0.537587 -0.323065 0.882460 4 6 0 -0.802343 0.985103 0.361044 5 6 0 -1.964858 1.182649 -0.471407 6 6 0 -2.820269 0.154130 -0.742092 7 1 0 0.895158 -1.619180 1.843701 8 1 0 -3.259998 -1.955634 -0.453432 9 1 0 -1.255500 -2.379067 0.961898 10 6 0 0.695107 -0.609880 1.501876 11 6 0 0.180035 1.986304 0.486244 12 1 0 -2.140577 2.179555 -0.875450 13 1 0 -3.701796 0.296407 -1.362958 14 1 0 0.813452 2.066590 1.367207 15 1 0 0.111576 2.900942 -0.095097 16 1 0 1.180930 0.126329 2.134224 17 8 0 1.648622 1.178642 -0.389883 18 16 0 2.004957 -0.271331 -0.238422 19 8 0 1.766748 -1.364588 -1.135847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364458 0.000000 3 C 2.446170 1.445589 0.000000 4 C 2.828224 2.470574 1.432925 0.000000 5 C 2.425712 2.815263 2.477344 1.443413 0.000000 6 C 1.435272 2.433478 2.842098 2.445292 1.364863 7 H 4.048265 2.693653 2.157930 3.444136 4.624897 8 H 1.090321 2.141755 3.444040 3.918083 3.395075 9 H 2.140802 1.089120 2.179186 3.447320 3.904276 10 C 3.719845 2.478571 1.409069 2.467352 3.765956 11 C 4.226708 3.753074 2.450541 1.408241 2.482644 12 H 3.425118 3.905087 3.452959 2.178647 1.089930 13 H 2.174880 3.399627 3.929104 3.442863 2.144117 14 H 4.925049 4.213383 2.787605 2.189241 3.446863 15 H 4.858194 4.615443 3.430925 2.171117 2.721345 16 H 4.598724 3.427115 2.173056 2.795538 4.219136 17 O 4.816273 4.146027 2.941682 2.570715 3.614402 18 S 4.650785 3.732841 2.779133 3.133515 4.234120 19 O 4.430408 3.653359 3.235474 3.789717 4.566704 6 7 8 9 10 6 C 0.000000 7 H 4.861621 0.000000 8 H 2.174348 4.759764 0.000000 9 H 3.430622 2.445472 2.490074 0.000000 10 C 4.239927 1.084228 4.612716 2.688209 0.000000 11 C 3.723908 3.918368 5.315608 4.619899 2.834957 12 H 2.140587 5.571343 4.304764 4.994020 4.633976 13 H 1.087569 5.923185 2.468626 4.306678 5.325541 14 H 4.616338 3.717342 6.007164 4.920234 2.682468 15 H 4.069311 4.980406 5.923027 5.555594 3.900860 16 H 4.927836 1.792449 5.545483 3.686129 1.085307 17 O 4.598332 3.658472 5.824284 4.787330 2.772500 18 S 4.870062 2.717275 5.531985 4.063729 2.204305 19 O 4.847914 3.114834 5.107172 3.816240 2.945434 11 12 13 14 15 11 C 0.000000 12 H 2.697553 0.000000 13 H 4.619946 2.494256 0.000000 14 H 1.088008 3.710601 5.565502 0.000000 15 H 1.085913 2.490289 4.788828 1.824036 0.000000 16 H 2.679018 4.930140 6.008346 2.118483 3.716432 17 O 1.891207 3.949130 5.509281 2.138534 2.327171 18 S 2.992056 4.857787 5.844137 3.076298 3.697127 19 O 4.046890 5.281661 5.719743 4.352820 4.692281 16 17 18 19 16 H 0.000000 17 O 2.774386 0.000000 18 S 2.542952 1.500780 0.000000 19 O 3.641343 2.653006 1.434338 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6961548 0.8255043 0.6976240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6180560664 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000068 -0.000058 -0.000012 Rot= 1.000000 0.000010 0.000020 0.000016 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) = -0.125658682281E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.56D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.94D-04 Max=6.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=9.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.29D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.51D-07 Max=7.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.66D-07 Max=1.90D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.93D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=9.97D-09 Max=1.12D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.97D-09 Max=1.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001313271 0.001842627 -0.000634868 2 6 0.001192978 0.001664089 0.001629871 3 6 -0.002614935 0.000383290 -0.004338870 4 6 -0.000875675 -0.005385117 -0.002749833 5 6 0.002677494 0.000264429 0.002285939 6 6 -0.000312586 -0.001708807 0.001097378 7 1 0.000328271 0.000014541 -0.000664067 8 1 0.000063495 -0.000005893 0.000007936 9 1 0.000032118 0.000088141 0.000018138 10 6 0.013187527 0.000750765 -0.013381037 11 6 0.022536194 -0.010166521 -0.013033820 12 1 0.000166607 -0.000038601 0.000106414 13 1 0.000049961 0.000121138 0.000039326 14 1 -0.001065673 0.000533118 0.000703156 15 1 0.001395291 -0.000870901 -0.001206250 16 1 -0.000654306 -0.000349135 0.000619322 17 8 -0.023151894 0.014650678 0.011719032 18 16 -0.009151419 -0.003094544 0.017118768 19 8 -0.002490178 0.001306703 0.000663465 ------------------------------------------------------------------- Cartesian Forces: Max 0.023151894 RMS 0.006645386 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001598 at pt 71 Maximum DWI gradient std dev = 0.005965165 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.32820 # 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 -2.562347 -1.152649 -0.212617 2 6 0 -1.464289 -1.384466 0.568631 3 6 0 -0.539942 -0.322778 0.878641 4 6 0 -0.803156 0.980386 0.358584 5 6 0 -1.962555 1.182913 -0.469356 6 6 0 -2.820557 0.152591 -0.741119 7 1 0 0.898457 -1.619034 1.836975 8 1 0 -3.259333 -1.955779 -0.453405 9 1 0 -1.255205 -2.378199 0.962039 10 6 0 0.706570 -0.609261 1.490242 11 6 0 0.199839 1.977342 0.474650 12 1 0 -2.138919 2.179175 -0.874392 13 1 0 -3.701207 0.297654 -1.362610 14 1 0 0.803307 2.072547 1.376092 15 1 0 0.125646 2.892137 -0.107316 16 1 0 1.174378 0.123183 2.141182 17 8 0 1.633385 1.188569 -0.382174 18 16 0 2.002035 -0.272435 -0.232825 19 8 0 1.765100 -1.363807 -1.135437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367414 0.000000 3 C 2.443287 1.441425 0.000000 4 C 2.823272 2.464497 1.427578 0.000000 5 C 2.424978 2.813739 2.471443 1.438996 0.000000 6 C 1.431655 2.432582 2.837394 2.442233 1.368060 7 H 4.049137 2.691893 2.160480 3.440656 4.621197 8 H 1.090315 2.143161 3.440367 3.913209 3.396069 9 H 2.142524 1.089032 2.177914 3.442180 3.902660 10 C 3.725698 2.482527 1.417717 2.467164 3.765122 11 C 4.230704 3.752321 2.449702 1.418940 2.489621 12 H 3.423198 3.903457 3.448133 2.177518 1.089814 13 H 2.173215 3.400444 3.924505 3.439090 2.145810 14 H 4.924786 4.212473 2.790943 2.192911 3.441964 15 H 4.857643 4.612390 3.427944 2.175897 2.722702 16 H 4.596872 3.421767 2.175266 2.796979 4.216430 17 O 4.807725 4.137647 2.932093 2.555150 3.597001 18 S 4.648523 3.727512 2.774804 3.128645 4.229889 19 O 4.429783 3.651469 3.233182 3.784611 4.563426 6 7 8 9 10 6 C 0.000000 7 H 4.859660 0.000000 8 H 2.172678 4.758830 0.000000 9 H 3.428698 2.445426 2.489668 0.000000 10 C 4.242643 1.084752 4.617279 2.693827 0.000000 11 C 3.732373 3.908698 5.319456 4.617948 2.824663 12 H 2.142297 5.568083 4.304696 4.992303 4.632890 13 H 1.087584 5.921820 2.469791 4.306635 5.328204 14 H 4.615323 3.721457 6.006623 4.921184 2.685979 15 H 4.072707 4.972743 5.922851 5.552181 3.892230 16 H 4.926259 1.789970 5.541819 3.681055 1.085836 17 O 4.586905 3.653405 5.816416 4.782540 2.756287 18 S 4.867895 2.704678 5.528499 4.058516 2.181889 19 O 4.845947 3.106677 5.104951 3.814530 2.929849 11 12 13 14 15 11 C 0.000000 12 H 2.707478 0.000000 13 H 4.627639 2.493838 0.000000 14 H 1.088960 3.705770 5.562498 0.000000 15 H 1.086756 2.494990 4.790816 1.825226 0.000000 16 H 2.676744 4.929373 6.006524 2.126753 3.717887 17 O 1.846988 3.931139 5.496623 2.135871 2.291500 18 S 2.968152 4.854842 5.841950 3.086179 3.681183 19 O 4.025631 5.278468 5.717742 4.363640 4.675244 16 17 18 19 16 H 0.000000 17 O 2.777239 0.000000 18 S 2.545081 1.514179 0.000000 19 O 3.646413 2.664466 1.435946 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7025184 0.8280240 0.6989548 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8740539643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000041 -0.000048 -0.000010 Rot= 1.000000 0.000008 0.000023 0.000012 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) = -0.166028396956E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.99D-03 Max=6.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.81D-04 Max=6.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.98D-05 Max=9.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.44D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.62D-06 Max=6.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.23D-07 Max=5.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=2.04D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.25D-08 Max=7.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.95D-09 Max=1.51D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001777236 0.002340256 -0.000837378 2 6 0.001493329 0.002065546 0.002140046 3 6 -0.003274148 0.000039837 -0.005414680 4 6 -0.001124419 -0.006448059 -0.003747648 5 6 0.003281097 0.000458709 0.003033418 6 6 -0.000446939 -0.002268446 0.001425408 7 1 0.000403278 0.000015259 -0.000821573 8 1 0.000088132 -0.000017450 -0.000000811 9 1 0.000032808 0.000100399 0.000014035 10 6 0.016397830 0.000956837 -0.016670599 11 6 0.028909157 -0.013156090 -0.016704395 12 1 0.000201694 -0.000047360 0.000127353 13 1 0.000073703 0.000151003 0.000030893 14 1 -0.001386656 0.000732411 0.000834215 15 1 0.001645955 -0.001033222 -0.001411134 16 1 -0.000820665 -0.000442516 0.000757401 17 8 -0.029465185 0.019717538 0.014885562 18 16 -0.011014700 -0.004624849 0.021566907 19 8 -0.003217034 0.001460197 0.000792981 ------------------------------------------------------------------- Cartesian Forces: Max 0.029465185 RMS 0.008472134 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003271 at pt 27 Maximum DWI gradient std dev = 0.004632879 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.59388 # 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 -2.563599 -1.151033 -0.213194 2 6 0 -1.463272 -1.383070 0.570124 3 6 0 -0.542194 -0.322846 0.874905 4 6 0 -0.803924 0.975996 0.355921 5 6 0 -1.960325 1.183270 -0.467232 6 6 0 -2.820877 0.151007 -0.740121 7 1 0 0.901771 -1.618950 1.830278 8 1 0 -3.258621 -1.955981 -0.453448 9 1 0 -1.254999 -2.377444 0.962128 10 6 0 0.717755 -0.608653 1.478840 11 6 0 0.219780 1.968220 0.463002 12 1 0 -2.137336 2.178825 -0.873394 13 1 0 -3.700555 0.298886 -1.362398 14 1 0 0.792638 2.078840 1.383832 15 1 0 0.138718 2.883899 -0.118542 16 1 0 1.167945 0.119870 2.147527 17 8 0 1.618148 1.198983 -0.374488 18 16 0 1.999245 -0.273693 -0.227254 19 8 0 1.763417 -1.363079 -1.135033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370456 0.000000 3 C 2.440477 1.437133 0.000000 4 C 2.818617 2.458825 1.422968 0.000000 5 C 2.424344 2.812343 2.465930 1.434506 0.000000 6 C 1.427989 2.431713 2.832886 2.439266 1.371345 7 H 4.050125 2.690177 2.162789 3.437567 4.617638 8 H 1.090284 2.144576 3.436659 3.908594 3.397155 9 H 2.144272 1.088955 2.176482 3.437516 3.901185 10 C 3.731546 2.486436 1.426147 2.467299 3.764345 11 C 4.234876 3.751704 2.449337 1.429665 2.496865 12 H 3.421333 3.901949 3.443746 2.176236 1.089693 13 H 2.171544 3.401331 3.920116 3.435341 2.147523 14 H 4.924114 4.211422 2.794437 2.195876 3.436173 15 H 4.857175 4.609518 3.425462 2.180317 2.723913 16 H 4.594847 3.416187 2.177187 2.798405 4.213533 17 O 4.799541 4.129701 2.923016 2.539616 3.579708 18 S 4.646447 3.722305 2.770575 3.124031 4.225934 19 O 4.429201 3.649586 3.230755 3.779610 4.560274 6 7 8 9 10 6 C 0.000000 7 H 4.857757 0.000000 8 H 2.170991 4.757925 0.000000 9 H 3.426761 2.445537 2.489174 0.000000 10 C 4.245326 1.085390 4.621752 2.699513 0.000000 11 C 3.741037 3.899018 5.323392 4.616156 2.814281 12 H 2.144070 5.564989 4.304679 4.990717 4.631909 13 H 1.087625 5.920529 2.471017 4.306612 5.330827 14 H 4.613590 3.726242 6.005670 4.922309 2.690214 15 H 4.076060 4.965461 5.922712 5.549057 3.883920 16 H 4.924448 1.787454 5.537934 3.675923 1.086535 17 O 4.575684 3.648963 5.808864 4.778320 2.740999 18 S 4.865900 2.692137 5.525071 4.053456 2.159901 19 O 4.843983 3.098544 5.102642 3.812854 2.914602 11 12 13 14 15 11 C 0.000000 12 H 2.717775 0.000000 13 H 4.635491 2.493381 0.000000 14 H 1.090106 3.699974 5.558668 0.000000 15 H 1.087765 2.499470 4.792648 1.825612 0.000000 16 H 2.674517 4.928503 6.004491 2.135802 3.719440 17 O 1.802372 3.913139 5.484043 2.132440 2.256804 18 S 2.944337 4.852179 5.839872 3.096112 3.666574 19 O 4.004258 5.275359 5.715663 4.374231 4.659370 16 17 18 19 16 H 0.000000 17 O 2.779878 0.000000 18 S 2.546671 1.528295 0.000000 19 O 3.650880 2.676508 1.437512 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7086289 0.8304844 0.7002062 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1258437491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000026 -0.000042 -0.000022 Rot= 1.000000 0.000007 0.000023 0.000010 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) = -0.215395095805E-01 A.U. after 17 cycles NFock= 16 Conv=0.48D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=6.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.57D-04 Max=5.77D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.82D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.23D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.36D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=2.16D-07 Max=2.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.16D-08 Max=6.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.03D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.88D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002190673 0.002710352 -0.000951715 2 6 0.001689068 0.002322244 0.002575654 3 6 -0.003542412 -0.000565803 -0.006236588 4 6 -0.001075166 -0.006997282 -0.004782358 5 6 0.003716576 0.000674995 0.003662693 6 6 -0.000562728 -0.002674824 0.001735280 7 1 0.000493763 0.000006744 -0.000985348 8 1 0.000107674 -0.000029154 -0.000008201 9 1 0.000022843 0.000102458 0.000011830 10 6 0.018846839 0.001071836 -0.019411483 11 6 0.034186523 -0.015874327 -0.019869522 12 1 0.000227591 -0.000050006 0.000143506 13 1 0.000096715 0.000178842 0.000022272 14 1 -0.001651979 0.000893858 0.000845118 15 1 0.001815313 -0.001148470 -0.001546061 16 1 -0.000924198 -0.000529576 0.000801632 17 8 -0.034788166 0.024219960 0.017513906 18 16 -0.012563060 -0.006003112 0.025528375 19 8 -0.003904523 0.001691265 0.000951009 ------------------------------------------------------------------- Cartesian Forces: Max 0.034788166 RMS 0.010019309 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005422 at pt 28 Maximum DWI gradient std dev = 0.003870446 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 1.85957 # 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 -2.564901 -1.149458 -0.213731 2 6 0 -1.462304 -1.381753 0.571643 3 6 0 -0.544187 -0.323301 0.871262 4 6 0 -0.804475 0.972002 0.353024 5 6 0 -1.958182 1.183703 -0.465072 6 6 0 -2.821214 0.149452 -0.739085 7 1 0 0.905319 -1.618972 1.823325 8 1 0 -3.257892 -1.956223 -0.453522 9 1 0 -1.254920 -2.376806 0.962208 10 6 0 0.728645 -0.608085 1.467535 11 6 0 0.239726 1.958864 0.451266 12 1 0 -2.135813 2.178525 -0.872426 13 1 0 -3.699850 0.300138 -1.362262 14 1 0 0.781736 2.085233 1.390181 15 1 0 0.150971 2.876084 -0.128995 16 1 0 1.161865 0.116404 2.153000 17 8 0 1.602898 1.209759 -0.366828 18 16 0 1.996516 -0.275047 -0.221625 19 8 0 1.761674 -1.362319 -1.134605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373497 0.000000 3 C 2.437834 1.432840 0.000000 4 C 2.814410 2.453710 1.419201 0.000000 5 C 2.423824 2.811092 2.460942 1.430083 0.000000 6 C 1.424381 2.430891 2.828704 2.436498 1.374621 7 H 4.051231 2.688609 2.164776 3.434869 4.614259 8 H 1.090232 2.145953 3.433028 3.904391 3.398311 9 H 2.145989 1.088890 2.174924 3.433442 3.899863 10 C 3.737270 2.490269 1.434135 2.467643 3.763577 11 C 4.239083 3.751149 2.449325 1.440106 2.504266 12 H 3.419572 3.900581 3.439892 2.174831 1.089569 13 H 2.169922 3.402258 3.916059 3.431735 2.149197 14 H 4.922981 4.210191 2.797925 2.197963 3.429558 15 H 4.856762 4.606813 3.423423 2.184205 2.725000 16 H 4.592670 3.410488 2.178717 2.799724 4.210478 17 O 4.791648 4.122150 2.914295 2.523917 3.562530 18 S 4.644479 3.717191 2.766207 3.119439 4.222186 19 O 4.428608 3.647697 3.228011 3.774548 4.557174 6 7 8 9 10 6 C 0.000000 7 H 4.855957 0.000000 8 H 2.169355 4.757110 0.000000 9 H 3.424859 2.445909 2.488590 0.000000 10 C 4.247885 1.086137 4.626058 2.705228 0.000000 11 C 3.749701 3.889276 5.327277 4.614441 2.803760 12 H 2.145854 5.562063 4.304728 4.989279 4.630954 13 H 1.087685 5.919336 2.472307 4.306609 5.333309 14 H 4.611102 3.731491 6.004265 4.923507 2.694952 15 H 4.079291 4.958440 5.922572 5.546180 3.875829 16 H 4.922415 1.784946 5.533895 3.670822 1.087395 17 O 4.564601 3.644874 5.801572 4.774611 2.726493 18 S 4.863999 2.679303 5.521679 4.048542 2.138147 19 O 4.841978 3.090075 5.100259 3.811253 2.899509 11 12 13 14 15 11 C 0.000000 12 H 2.728296 0.000000 13 H 4.643330 2.492888 0.000000 14 H 1.091470 3.693263 5.554019 0.000000 15 H 1.088978 2.503730 4.794296 1.825159 0.000000 16 H 2.672246 4.927498 6.002259 2.145385 3.720920 17 O 1.757462 3.895138 5.471511 2.127873 2.222903 18 S 2.920522 4.849712 5.837849 3.105564 3.652977 19 O 3.982658 5.272260 5.713479 4.384112 4.644317 16 17 18 19 16 H 0.000000 17 O 2.781990 0.000000 18 S 2.547296 1.542941 0.000000 19 O 3.654414 2.688917 1.439043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7146006 0.8329222 0.7014037 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3793684618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000019 -0.000039 -0.000042 Rot= 1.000000 0.000007 0.000021 0.000008 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) = -0.271727090259E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-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=1.39D-02 Max=1.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.77D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.30D-04 Max=5.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.05D-05 Max=9.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=3.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.53D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.16D-06 Max=2.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.05D-07 Max=6.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=2.08D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.05D-08 Max=4.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.23D-09 Max=7.32D-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 -0.002500407 0.002905624 -0.000941552 2 6 0.001740735 0.002395674 0.002884194 3 6 -0.003338282 -0.001331616 -0.006763726 4 6 -0.000650955 -0.007022677 -0.005756937 5 6 0.003940571 0.000877871 0.004097767 6 6 -0.000641839 -0.002848439 0.002007300 7 1 0.000597366 -0.000011831 -0.001148224 8 1 0.000118306 -0.000038467 -0.000011611 9 1 0.000001664 0.000094599 0.000014400 10 6 0.020337888 0.001069625 -0.021445213 11 6 0.037709144 -0.018027940 -0.022194584 12 1 0.000242127 -0.000045470 0.000156399 13 1 0.000115590 0.000203486 0.000017577 14 1 -0.001820794 0.000989921 0.000733163 15 1 0.001888092 -0.001209001 -0.001607900 16 1 -0.000948382 -0.000601038 0.000745270 17 8 -0.038510887 0.027575344 0.019291115 18 16 -0.013766562 -0.007018456 0.028777697 19 8 -0.004513373 0.002042791 0.001144865 ------------------------------------------------------------------- Cartesian Forces: Max 0.038510887 RMS 0.011128156 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006589 at pt 28 Maximum DWI gradient std dev = 0.003250779 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.12527 # 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 -2.566239 -1.147942 -0.214191 2 6 0 -1.461415 -1.380538 0.573175 3 6 0 -0.545813 -0.324142 0.867682 4 6 0 -0.804678 0.968402 0.349861 5 6 0 -1.956129 1.184201 -0.462897 6 6 0 -2.821555 0.147983 -0.737994 7 1 0 0.909272 -1.619140 1.815892 8 1 0 -3.257180 -1.956486 -0.453594 9 1 0 -1.255005 -2.376288 0.962319 10 6 0 0.739274 -0.607588 1.456181 11 6 0 0.259546 1.949258 0.439432 12 1 0 -2.134343 2.178293 -0.871451 13 1 0 -3.699105 0.301440 -1.362150 14 1 0 0.770834 2.091543 1.395000 15 1 0 0.162489 2.868612 -0.138847 16 1 0 1.156295 0.112783 2.157442 17 8 0 1.587662 1.220786 -0.359223 18 16 0 1.993783 -0.276459 -0.215846 19 8 0 1.759838 -1.361452 -1.134126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376475 0.000000 3 C 2.435410 1.428647 0.000000 4 C 2.810723 2.449222 1.416270 0.000000 5 C 2.423424 2.809995 2.456529 1.425828 0.000000 6 C 1.420907 2.430128 2.824907 2.433990 1.377820 7 H 4.052462 2.687273 2.166424 3.432528 4.611088 8 H 1.090164 2.147265 3.429553 3.900677 3.399520 9 H 2.147637 1.088833 2.173295 3.429993 3.898705 10 C 3.742799 2.494029 1.441569 2.468092 3.762788 11 C 4.243222 3.750618 2.449561 1.450060 2.511718 12 H 3.417948 3.899366 3.436596 2.173349 1.089447 13 H 2.168387 3.403203 3.912385 3.428342 2.150788 14 H 4.921364 4.208762 2.801278 2.199091 3.422190 15 H 4.856371 4.604271 3.421764 2.187475 2.725948 16 H 4.590353 3.404749 2.179807 2.800866 4.207292 17 O 4.784016 4.114988 2.905825 2.507945 3.545497 18 S 4.642552 3.712134 2.761495 3.114657 4.218574 19 O 4.427958 3.645781 3.224791 3.769242 4.554044 6 7 8 9 10 6 C 0.000000 7 H 4.854290 0.000000 8 H 2.167820 4.756437 0.000000 9 H 3.423023 2.446621 2.487921 0.000000 10 C 4.250270 1.086981 4.630164 2.710967 0.000000 11 C 3.758205 3.879465 5.331013 4.612767 2.793096 12 H 2.147610 5.559308 4.304854 4.988001 4.629976 13 H 1.087756 5.918253 2.473662 4.306624 5.335591 14 H 4.607857 3.737042 6.002395 4.924708 2.700009 15 H 4.082318 4.951627 5.922396 5.543539 3.867915 16 H 4.920171 1.782479 5.529752 3.665809 1.088397 17 O 4.553633 3.640950 5.794521 4.771391 2.712639 18 S 4.862126 2.665880 5.518300 4.043758 2.116392 19 O 4.839885 3.080986 5.097810 3.809757 2.884363 11 12 13 14 15 11 C 0.000000 12 H 2.738900 0.000000 13 H 4.651012 2.492357 0.000000 14 H 1.093056 3.685699 5.548576 0.000000 15 H 1.090430 2.507725 4.795701 1.823899 0.000000 16 H 2.669899 4.926340 5.999836 2.155317 3.722256 17 O 1.712429 3.877179 5.459027 2.121962 2.189752 18 S 2.896685 4.847375 5.835834 3.114139 3.640198 19 O 3.960778 5.269103 5.711153 4.392924 4.629854 16 17 18 19 16 H 0.000000 17 O 2.783406 0.000000 18 S 2.546643 1.557958 0.000000 19 O 3.656782 2.701495 1.440548 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7205376 0.8353684 0.7025671 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6393142239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000019 -0.000040 -0.000068 Rot= 1.000000 0.000007 0.000017 0.000007 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) = -0.332360875031E-01 A.U. after 17 cycles NFock= 16 Conv=0.41D-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=1.38D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=5.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.05D-04 Max=4.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.57D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.44D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.06D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.60D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.91D-07 Max=2.65D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=4.71D-08 Max=4.29D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.51D-09 Max=6.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002685327 0.002926227 -0.000802073 2 6 0.001649667 0.002288548 0.003048279 3 6 -0.002715184 -0.002123001 -0.007040851 4 6 0.000101608 -0.006659197 -0.006597086 5 6 0.003962564 0.001041746 0.004314135 6 6 -0.000678769 -0.002775033 0.002234329 7 1 0.000705153 -0.000039769 -0.001298997 8 1 0.000117956 -0.000043246 -0.000009387 9 1 -0.000029049 0.000079037 0.000023486 10 6 0.020888768 0.000940145 -0.022735703 11 6 0.039119685 -0.019348301 -0.023465530 12 1 0.000245050 -0.000034353 0.000168221 13 1 0.000127983 0.000224116 0.000019797 14 1 -0.001877452 0.001012623 0.000528318 15 1 0.001857666 -0.001210582 -0.001601619 16 1 -0.000896730 -0.000652639 0.000607168 17 8 -0.040250025 0.029440524 0.020011867 18 16 -0.014616390 -0.007591265 0.031223263 19 8 -0.005027175 0.002524419 0.001372383 ------------------------------------------------------------------- Cartesian Forces: Max 0.040250025 RMS 0.011716139 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007092 at pt 19 Maximum DWI gradient std dev = 0.002862223 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.39096 # 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 -2.567609 -1.146490 -0.214541 2 6 0 -1.460623 -1.379443 0.574720 3 6 0 -0.547000 -0.325354 0.864096 4 6 0 -0.804435 0.965141 0.346388 5 6 0 -1.954157 1.184757 -0.460717 6 6 0 -2.821897 0.146642 -0.736824 7 1 0 0.913768 -1.619497 1.807781 8 1 0 -3.256519 -1.956751 -0.453631 9 1 0 -1.255290 -2.375889 0.962505 10 6 0 0.749727 -0.607196 1.444612 11 6 0 0.279082 1.939447 0.427511 12 1 0 -2.132916 2.178147 -0.870422 13 1 0 -3.698331 0.302824 -1.362004 14 1 0 0.760096 2.097648 1.398237 15 1 0 0.173264 2.861455 -0.148240 16 1 0 1.151340 0.108974 2.160761 17 8 0 1.572510 1.231970 -0.351728 18 16 0 1.990984 -0.277906 -0.209812 19 8 0 1.757868 -1.360400 -1.133566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379354 0.000000 3 C 2.433225 1.424622 0.000000 4 C 2.807563 2.445361 1.414098 0.000000 5 C 2.423146 2.809061 2.452684 1.421799 0.000000 6 C 1.417615 2.429434 2.821504 2.431758 1.380902 7 H 4.053826 2.686224 2.167762 3.430488 4.608136 8 H 1.090085 2.148495 3.426274 3.897461 3.400774 9 H 2.149196 1.088782 2.171647 3.427150 3.897714 10 C 3.748112 2.497744 1.448425 2.468555 3.761963 11 C 4.247221 3.750103 2.449968 1.459405 2.519100 12 H 3.416482 3.898315 3.433832 2.171836 1.089329 13 H 2.166960 3.404153 3.909094 3.425186 2.152269 14 H 4.919258 4.207129 2.804416 2.199253 3.414126 15 H 4.855966 4.601899 3.420433 2.190105 2.726698 16 H 4.587900 3.399009 2.180445 2.801790 4.203995 17 O 4.776659 4.108245 2.897552 2.491672 3.528667 18 S 4.640607 3.707083 2.756247 3.109485 4.215030 19 O 4.427201 3.643802 3.220930 3.763483 4.550789 6 7 8 9 10 6 C 0.000000 7 H 4.852779 0.000000 8 H 2.166416 4.755946 0.000000 9 H 3.421278 2.447741 2.487174 0.000000 10 C 4.252463 1.087913 4.634073 2.716762 0.000000 11 C 3.766417 3.869632 5.334533 4.611143 2.782336 12 H 2.149315 5.556722 4.305064 4.986892 4.628948 13 H 1.087832 5.917289 2.475080 4.306657 5.337645 14 H 4.603867 3.742794 6.000064 4.925868 2.705262 15 H 4.085050 4.945028 5.922144 5.541146 3.860185 16 H 4.917727 1.780070 5.525530 3.660906 1.089524 17 O 4.542802 3.637071 5.787732 4.768680 2.699323 18 S 4.860228 2.651592 5.514912 4.039079 2.094343 19 O 4.837647 3.071019 5.095294 3.808393 2.868914 11 12 13 14 15 11 C 0.000000 12 H 2.749426 0.000000 13 H 4.658402 2.491788 0.000000 14 H 1.094857 3.677338 5.542373 0.000000 15 H 1.092147 2.511359 4.796776 1.821912 0.000000 16 H 2.667512 4.925027 5.997229 2.165488 3.723476 17 O 1.667540 3.859336 5.446625 2.114662 2.157433 18 S 2.872880 4.845117 5.833790 3.121565 3.628152 19 O 3.938623 5.265810 5.708643 4.400417 4.615831 16 17 18 19 16 H 0.000000 17 O 2.784081 0.000000 18 S 2.544464 1.573209 0.000000 19 O 3.657804 2.714039 1.442032 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7265372 0.8378510 0.7037105 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9093296359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000022 -0.000042 -0.000098 Rot= 1.000000 0.000006 0.000013 0.000006 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) = -0.394351854896E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=5.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=4.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=8.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.30D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.97D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.76D-07 Max=2.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.26D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.75D-09 Max=6.36D-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 -0.002747255 0.002800693 -0.000547513 2 6 0.001442412 0.002028555 0.003073002 3 6 -0.001791449 -0.002828044 -0.007146426 4 6 0.001059386 -0.006085886 -0.007256093 5 6 0.003818462 0.001150340 0.004320372 6 6 -0.000676260 -0.002483210 0.002417410 7 1 0.000805281 -0.000076278 -0.001425794 8 1 0.000105846 -0.000041894 -0.000000523 9 1 -0.000066367 0.000058599 0.000039962 10 6 0.020621093 0.000684518 -0.023306377 11 6 0.038264328 -0.019597610 -0.023550885 12 1 0.000237201 -0.000018099 0.000181051 13 1 0.000132329 0.000240202 0.000030727 14 1 -0.001826909 0.000968852 0.000275881 15 1 0.001724107 -0.001151102 -0.001535378 16 1 -0.000784492 -0.000684691 0.000416766 17 8 -0.039782109 0.029653079 0.019545074 18 16 -0.015089282 -0.007738993 0.032845339 19 8 -0.005446322 0.003120968 0.001623406 ------------------------------------------------------------------- Cartesian Forces: Max 0.039782109 RMS 0.011750861 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= -0.0024357994 Current lowest Hessian eigenvalue = 0.0002485344 Pt 10 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007308 at pt 19 Maximum DWI gradient std dev = 0.002622359 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 2.65665 # 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 -2.569018 -1.145094 -0.214743 2 6 0 -1.459941 -1.378484 0.576285 3 6 0 -0.547684 -0.326934 0.860392 4 6 0 -0.803663 0.962122 0.342533 5 6 0 -1.952244 1.185366 -0.458526 6 6 0 -2.822238 0.145464 -0.735540 7 1 0 0.918950 -1.620110 1.798762 8 1 0 -3.255948 -1.956990 -0.453591 9 1 0 -1.255823 -2.375613 0.962821 10 6 0 0.760141 -0.606954 1.432610 11 6 0 0.298130 1.929544 0.415539 12 1 0 -2.131527 2.178106 -0.869278 13 1 0 -3.697539 0.304331 -1.361760 14 1 0 0.749610 2.103484 1.399909 15 1 0 0.183212 2.854635 -0.157300 16 1 0 1.147070 0.104903 2.162898 17 8 0 1.557562 1.243218 -0.344447 18 16 0 1.988058 -0.279385 -0.203378 19 8 0 1.755699 -1.359070 -1.132891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382117 0.000000 3 C 2.431273 1.420804 0.000000 4 C 2.804887 2.442084 1.412575 0.000000 5 C 2.422991 2.808295 2.449364 1.418016 0.000000 6 C 1.414528 2.428817 2.818466 2.429776 1.383843 7 H 4.055337 2.685508 2.168838 3.428691 4.605410 8 H 1.089999 2.149642 3.423204 3.894706 3.402069 9 H 2.150654 1.088733 2.170031 3.424862 3.896896 10 C 3.753221 2.501463 1.454735 2.468958 3.761096 11 C 4.251022 3.749626 2.450507 1.468054 2.526257 12 H 3.415183 3.897437 3.431551 2.170328 1.089217 13 H 2.165650 3.405104 3.906154 3.422254 2.153627 14 H 4.916671 4.205303 2.807309 2.198502 3.405398 15 H 4.855502 4.599716 3.419399 2.192113 2.727154 16 H 4.585300 3.393270 2.180641 2.802483 4.200596 17 O 4.769645 4.101998 2.889476 2.475144 3.512135 18 S 4.638590 3.701970 2.750246 3.103718 4.211481 19 O 4.426280 3.641702 3.216217 3.757012 4.547280 6 7 8 9 10 6 C 0.000000 7 H 4.851435 0.000000 8 H 2.165159 4.755666 0.000000 9 H 3.419636 2.449330 2.486357 0.000000 10 C 4.254462 1.088932 4.637815 2.722676 0.000000 11 C 3.774204 3.859892 5.337790 4.609626 2.771589 12 H 2.150954 5.554304 4.305362 4.985960 4.627849 13 H 1.087908 5.916447 2.476559 4.306710 5.339463 14 H 4.599139 3.748722 5.997284 4.926978 2.710656 15 H 4.087383 4.938708 5.921769 5.539041 3.852695 16 H 4.915077 1.777725 5.521230 3.656095 1.090767 17 O 4.532181 3.633156 5.781274 4.766552 2.686438 18 S 4.858254 2.636115 5.511494 4.034470 2.071603 19 O 4.835185 3.059883 5.092697 3.807182 2.852825 11 12 13 14 15 11 C 0.000000 12 H 2.759668 0.000000 13 H 4.665349 2.491178 0.000000 14 H 1.096847 3.668205 5.535423 0.000000 15 H 1.094141 2.514482 4.797396 1.819323 0.000000 16 H 2.665197 4.923561 5.994432 2.175880 3.724697 17 O 1.623204 3.841723 5.434383 2.106092 2.126152 18 S 2.849259 4.842898 5.831688 3.127674 3.616859 19 O 3.916264 5.262283 5.705881 4.406424 4.602151 16 17 18 19 16 H 0.000000 17 O 2.784070 0.000000 18 S 2.540512 1.588568 0.000000 19 O 3.657304 2.726317 1.443504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7327003 0.8403993 0.7048437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1923500270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000026 -0.000045 -0.000130 Rot= 1.000000 0.000005 0.000007 0.000005 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) = -0.454675622487E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.36D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.47D-03 Max=5.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.71D-04 Max=4.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.81D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.83D-07 Max=5.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.63D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.82D-08 Max=3.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.91D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002698888 0.002566759 -0.000198628 2 6 0.001154855 0.001651748 0.002971520 3 6 -0.000693301 -0.003378156 -0.007154835 4 6 0.002071073 -0.005457366 -0.007704379 5 6 0.003546017 0.001192768 0.004136307 6 6 -0.000642191 -0.002019966 0.002559780 7 1 0.000885188 -0.000120564 -0.001517731 8 1 0.000081775 -0.000033195 0.000015936 9 1 -0.000106985 0.000036143 0.000064031 10 6 0.019666885 0.000309158 -0.023185588 11 6 0.035102140 -0.018578422 -0.022369235 12 1 0.000219599 0.000001721 0.000196498 13 1 0.000127429 0.000251239 0.000051440 14 1 -0.001686199 0.000873701 0.000023036 15 1 0.001492637 -0.001030448 -0.001417684 16 1 -0.000630970 -0.000700371 0.000204064 17 8 -0.036981122 0.028159986 0.017807187 18 16 -0.015127810 -0.007527404 0.033637185 19 8 -0.005780131 0.003802672 0.001881095 ------------------------------------------------------------------- Cartesian Forces: Max 0.036981122 RMS 0.011228739 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007433 at pt 29 Maximum DWI gradient std dev = 0.002559404 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.92232 # 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 -2.570489 -1.143737 -0.214744 2 6 0 -1.459378 -1.377681 0.577889 3 6 0 -0.547781 -0.328908 0.856393 4 6 0 -0.802275 0.959206 0.338171 5 6 0 -1.950357 1.186027 -0.456308 6 6 0 -2.822581 0.144485 -0.734080 7 1 0 0.924991 -1.621089 1.788521 8 1 0 -3.255531 -1.957162 -0.453407 9 1 0 -1.256670 -2.375461 0.963350 10 6 0 0.770714 -0.606931 1.419871 11 6 0 0.316370 1.919762 0.403591 12 1 0 -2.130167 2.178200 -0.867922 13 1 0 -3.696752 0.306017 -1.361324 14 1 0 0.739386 2.109049 1.400075 15 1 0 0.192150 2.848225 -0.166159 16 1 0 1.143547 0.100424 2.163786 17 8 0 1.543034 1.254424 -0.337556 18 16 0 1.984933 -0.280910 -0.196332 19 8 0 1.753224 -1.357332 -1.132056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384762 0.000000 3 C 2.429532 1.417215 0.000000 4 C 2.802617 2.439322 1.411580 0.000000 5 C 2.422956 2.807708 2.446514 1.414474 0.000000 6 C 1.411657 2.428287 2.815745 2.427988 1.386629 7 H 4.057008 2.685161 2.169712 3.427081 4.602910 8 H 1.089910 2.150706 3.420335 3.892333 3.403399 9 H 2.152015 1.088685 2.168488 3.423058 3.896258 10 C 3.758159 2.505254 1.460559 2.469242 3.760182 11 C 4.254564 3.749238 2.451184 1.475911 2.532952 12 H 3.414058 3.896745 3.429694 2.168849 1.089112 13 H 2.164463 3.406058 3.903513 3.419494 2.154847 14 H 4.913606 4.203313 2.809986 2.196929 3.396004 15 H 4.854925 4.597765 3.418668 2.193542 2.727165 16 H 4.582510 3.387488 2.180411 2.802962 4.197102 17 O 4.763122 4.096401 2.881660 2.458503 3.496078 18 S 4.636451 3.696702 2.743206 3.097114 4.207850 19 O 4.425108 3.639387 3.210329 3.749466 4.543327 6 7 8 9 10 6 C 0.000000 7 H 4.850264 0.000000 8 H 2.164057 4.755623 0.000000 9 H 3.418109 2.451455 2.485481 0.000000 10 C 4.256277 1.090055 4.641437 2.728808 0.000000 11 C 3.781390 3.850463 5.340735 4.608332 2.761056 12 H 2.152521 5.552051 4.305750 4.985217 4.626669 13 H 1.087981 5.915722 2.478098 4.306789 5.341046 14 H 4.593662 3.754899 5.994066 4.928062 2.716233 15 H 4.089174 4.932808 5.921213 5.537307 3.845560 16 H 4.912202 1.775443 5.516814 3.651314 1.092138 17 O 4.521923 3.629153 5.775286 4.765162 2.673887 18 S 4.856163 2.619007 5.508028 4.029888 2.047616 19 O 4.832373 3.047179 5.089989 3.806150 2.835622 11 12 13 14 15 11 C 0.000000 12 H 2.769310 0.000000 13 H 4.671643 2.490523 0.000000 14 H 1.098978 3.658268 5.527709 0.000000 15 H 1.096399 2.516855 4.797375 1.816298 0.000000 16 H 2.663174 4.921951 5.991424 2.186589 3.726152 17 O 1.580088 3.824534 5.422448 2.096568 2.096298 18 S 2.826123 4.840693 5.829514 3.132381 3.606449 19 O 3.893855 5.258373 5.702766 4.410822 4.588749 16 17 18 19 16 H 0.000000 17 O 2.783526 0.000000 18 S 2.534463 1.603893 0.000000 19 O 3.655041 2.738007 1.444974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7391442 0.8430479 0.7059720 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4907235213 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000029 -0.000049 -0.000163 Rot= 1.000000 0.000003 0.000000 0.000005 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) = -0.510365602235E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-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=1.35D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=5.99D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.87D-05 Max=7.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.49D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.80D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.56D-07 Max=5.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.49D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.58D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.83D-09 Max=5.38D-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 -0.002555989 0.002260876 0.000224368 2 6 0.000823556 0.001192820 0.002754664 3 6 0.000468368 -0.003743803 -0.007119778 4 6 0.002983737 -0.004876151 -0.007915004 5 6 0.003170468 0.001159500 0.003778592 6 6 -0.000588441 -0.001437311 0.002662219 7 1 0.000931691 -0.000172277 -0.001564101 8 1 0.000045472 -0.000016177 0.000041506 9 1 -0.000147523 0.000014169 0.000095371 10 6 0.018116850 -0.000178579 -0.022366753 11 6 0.029698126 -0.016165608 -0.019896613 12 1 0.000192864 0.000023611 0.000215510 13 1 0.000111769 0.000256394 0.000082710 14 1 -0.001477378 0.000745705 -0.000188953 15 1 0.001173987 -0.000851924 -0.001256055 16 1 -0.000455989 -0.000704293 -0.000003833 17 8 -0.031823056 0.024996035 0.014775367 18 16 -0.014628138 -0.007032976 0.033559716 19 8 -0.006040373 0.004529990 0.002121068 ------------------------------------------------------------------- Cartesian Forces: Max 0.033559716 RMS 0.010175866 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007433 at pt 29 Maximum DWI gradient std dev = 0.002782525 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 3.18795 # 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 -2.572064 -1.142388 -0.214451 2 6 0 -1.458949 -1.377072 0.579559 3 6 0 -0.547145 -0.331361 0.851822 4 6 0 -0.800154 0.956205 0.333102 5 6 0 -1.948461 1.186738 -0.454042 6 6 0 -2.822939 0.143759 -0.732347 7 1 0 0.932127 -1.622629 1.776577 8 1 0 -3.255378 -1.957192 -0.452954 9 1 0 -1.257944 -2.375447 0.964225 10 6 0 0.781705 -0.607254 1.405968 11 6 0 0.333246 1.910490 0.391818 12 1 0 -2.128841 2.178479 -0.866199 13 1 0 -3.696018 0.307972 -1.360539 14 1 0 0.729362 2.114407 1.398817 15 1 0 0.199723 2.842390 -0.174952 16 1 0 1.140850 0.095267 2.163314 17 8 0 1.529330 1.265429 -0.331375 18 16 0 1.981537 -0.282519 -0.188353 19 8 0 1.750265 -1.354978 -1.130989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387283 0.000000 3 C 2.427962 1.413869 0.000000 4 C 2.800637 2.436993 1.410996 0.000000 5 C 2.423037 2.807325 2.444093 1.411152 0.000000 6 C 1.409016 2.427858 2.813284 2.426295 1.389234 7 H 4.058840 2.685219 2.170436 3.425611 4.600652 8 H 1.089820 2.151692 3.417644 3.890230 3.404751 9 H 2.153282 1.088633 2.167062 3.421665 3.895825 10 C 3.762963 2.509204 1.465959 2.469357 3.759235 11 C 4.257752 3.749037 2.452058 1.482803 2.538796 12 H 3.413118 3.896269 3.428214 2.167414 1.089018 13 H 2.163407 3.407027 3.901114 3.416819 2.155904 14 H 4.910067 4.201228 2.812553 2.194676 3.385911 15 H 4.854154 4.596122 3.418299 2.194440 2.726494 16 H 4.579442 3.381571 2.179759 2.803282 4.193531 17 O 4.757382 4.091751 2.874272 2.442057 3.480843 18 S 4.634148 3.691162 2.734699 3.089361 4.204068 19 O 4.423546 3.636690 3.202721 3.740289 4.538629 6 7 8 9 10 6 C 0.000000 7 H 4.849263 0.000000 8 H 2.163113 4.755832 0.000000 9 H 3.416718 2.454193 2.484567 0.000000 10 C 4.257918 1.091314 4.644993 2.735290 0.000000 11 C 3.787689 3.841764 5.343297 4.607471 2.751118 12 H 2.154013 5.549975 4.306231 4.984692 4.625400 13 H 1.088052 5.915104 2.479685 4.306909 5.342397 14 H 4.587391 3.761550 5.990420 4.929203 2.722174 15 H 4.090206 4.927604 5.920388 5.536094 3.839017 16 H 4.909056 1.773217 5.512193 3.646431 1.093661 17 O 4.512335 3.625051 5.770051 4.764814 2.661624 18 S 4.853929 2.599636 5.504527 4.025297 2.021610 19 O 4.829009 3.032314 5.087126 3.805338 2.816620 11 12 13 14 15 11 C 0.000000 12 H 2.777823 0.000000 13 H 4.676942 2.489822 0.000000 14 H 1.101153 3.647428 5.519171 0.000000 15 H 1.098860 2.518097 4.796425 1.813071 0.000000 16 H 2.661852 4.920224 5.988161 2.197886 3.728256 17 O 1.539392 3.808137 5.411115 2.086690 2.068605 18 S 2.804059 4.838511 5.827292 3.135650 3.597234 19 O 3.871714 5.253846 5.699131 4.413478 4.575596 16 17 18 19 16 H 0.000000 17 O 2.782745 0.000000 18 S 2.525829 1.618978 0.000000 19 O 3.650620 2.748587 1.446450 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7460126 0.8458378 0.7070920 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8056232590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000028 -0.000053 -0.000197 Rot= 1.000000 -0.000002 -0.000009 0.000004 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) = -0.558744371716E-01 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=9.13D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=3.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.83D-05 Max=7.45D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.39D-06 Max=7.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.76D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.38D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.49D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.60D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002335770 0.001915243 0.000702377 2 6 0.000485444 0.000682911 0.002425220 3 6 0.001591989 -0.003920157 -0.007069012 4 6 0.003651037 -0.004387149 -0.007849948 5 6 0.002700462 0.001040811 0.003255210 6 6 -0.000533803 -0.000792231 0.002719166 7 1 0.000929165 -0.000231657 -0.001551808 8 1 -0.000003783 0.000009887 0.000078840 9 1 -0.000184253 -0.000005218 0.000132702 10 6 0.015998246 -0.000773040 -0.020775066 11 6 0.022352402 -0.012399466 -0.016244475 12 1 0.000156844 0.000045959 0.000237780 13 1 0.000082873 0.000253999 0.000125180 14 1 -0.001223224 0.000604717 -0.000329346 15 1 0.000789048 -0.000626057 -0.001058018 16 1 -0.000280308 -0.000701294 -0.000180367 17 8 -0.024514036 0.020348287 0.010574758 18 16 -0.013426885 -0.006315695 0.032500248 19 8 -0.006235447 0.005250146 0.002306558 ------------------------------------------------------------------- Cartesian Forces: Max 0.032500248 RMS 0.008679713 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007041 at pt 29 Maximum DWI gradient std dev = 0.003409260 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26550 NET REACTION COORDINATE UP TO THIS POINT = 3.45345 # 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 -2.573811 -1.141003 -0.213694 2 6 0 -1.458680 -1.376737 0.581310 3 6 0 -0.545512 -0.334461 0.846224 4 6 0 -0.797139 0.952864 0.327020 5 6 0 -1.946538 1.187484 -0.451728 6 6 0 -2.823349 0.143378 -0.730184 7 1 0 0.940604 -1.625109 1.762272 8 1 0 -3.255723 -1.956936 -0.451964 9 1 0 -1.259828 -2.375596 0.965676 10 6 0 0.793366 -0.608168 1.390409 11 6 0 0.347731 1.902454 0.380531 12 1 0 -2.127592 2.179025 -0.863855 13 1 0 -3.695468 0.310317 -1.359111 14 1 0 0.719463 2.119698 1.396223 15 1 0 0.205266 2.837452 -0.183794 16 1 0 1.139089 0.088951 2.161343 17 8 0 1.517241 1.275920 -0.326492 18 16 0 1.977831 -0.284260 -0.178979 19 8 0 1.746509 -1.351662 -1.129591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389647 0.000000 3 C 2.426506 1.410813 0.000000 4 C 2.798787 2.435024 1.410707 0.000000 5 C 2.423217 2.807205 2.442103 1.408052 0.000000 6 C 1.406650 2.427568 2.811037 2.424556 1.391579 7 H 4.060777 2.685689 2.171050 3.424273 4.598702 8 H 1.089736 2.152591 3.415107 3.888237 3.406074 9 H 2.154457 1.088576 2.165813 3.420615 3.895657 10 C 3.767617 2.513375 1.470934 2.469275 3.758311 11 C 4.260415 3.749203 2.453272 1.488392 2.543129 12 H 3.412390 3.896074 3.427092 2.166047 1.088937 13 H 2.162503 3.408020 3.898905 3.414119 2.156739 14 H 4.906084 4.199220 2.815237 2.191981 3.375130 15 H 4.853067 4.594941 3.418426 2.194861 2.724782 16 H 4.575938 3.375374 2.178691 2.803580 4.189988 17 O 4.752993 4.088618 2.867671 2.426478 3.467170 18 S 4.631702 3.685262 2.724119 3.080093 4.200131 19 O 4.421358 3.633324 3.192476 3.728632 4.532698 6 7 8 9 10 6 C 0.000000 7 H 4.848425 0.000000 8 H 2.162331 4.756270 0.000000 9 H 3.415519 2.457579 2.483662 0.000000 10 C 4.259385 1.092763 4.648509 2.742226 0.000000 11 C 3.792595 3.834632 5.345355 4.607423 2.742565 12 H 2.155413 5.548135 4.306798 4.984453 4.624083 13 H 1.088121 5.914563 2.481275 4.307099 5.343510 14 H 4.580279 3.769148 5.986388 4.930581 2.728873 15 H 4.090119 4.923651 5.919164 5.535670 3.833571 16 H 4.905588 1.771061 5.507213 3.641210 1.095371 17 O 4.504035 3.620968 5.766132 4.766064 2.649816 18 S 4.851601 2.577241 5.501132 4.020741 1.992700 19 O 4.824756 3.014486 5.084079 3.804819 2.794935 11 12 13 14 15 11 C 0.000000 12 H 2.784279 0.000000 13 H 4.680674 2.489093 0.000000 14 H 1.103182 3.635545 5.509749 0.000000 15 H 1.101353 2.517585 4.794111 1.809978 0.000000 16 H 2.662016 4.918478 5.984607 2.210301 3.731748 17 O 1.503389 3.793305 5.401020 2.077536 2.044510 18 S 2.784241 4.836459 5.825166 3.137478 3.589861 19 O 3.850496 5.248336 5.694731 4.414170 4.562744 16 17 18 19 16 H 0.000000 17 O 2.782303 0.000000 18 S 2.513938 1.633422 0.000000 19 O 3.643428 2.757121 1.447936 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7534524 0.8487987 0.7081783 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1339833738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.000017 -0.000058 -0.000230 Rot= 1.000000 -0.000010 -0.000022 0.000004 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) = -0.597950674150E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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=1.33D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.73D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.32D-07 Max=1.91D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=3.32D-08 Max=3.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.33D-09 Max=5.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002064002 0.001560664 0.001208975 2 6 0.000184293 0.000156312 0.001977414 3 6 0.002552415 -0.003911601 -0.006995839 4 6 0.003939349 -0.003973713 -0.007456506 5 6 0.002136240 0.000830325 0.002573675 6 6 -0.000511122 -0.000161263 0.002715579 7 1 0.000857217 -0.000298828 -0.001462471 8 1 -0.000066746 0.000044622 0.000131904 9 1 -0.000212062 -0.000020238 0.000171867 10 6 0.013284409 -0.001465004 -0.018247920 11 6 0.013952232 -0.007712321 -0.011860313 12 1 0.000111084 0.000065956 0.000260201 13 1 0.000037078 0.000241031 0.000178697 14 1 -0.000946688 0.000471600 -0.000384048 15 1 0.000382029 -0.000379930 -0.000836738 16 1 -0.000130610 -0.000695791 -0.000294127 17 8 -0.015842489 0.014759871 0.005700238 18 16 -0.011300582 -0.005394718 0.030241584 19 8 -0.006362047 0.005883028 0.002377828 ------------------------------------------------------------------- Cartesian Forces: Max 0.030241584 RMS 0.006952548 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005868 at pt 33 Maximum DWI gradient std dev = 0.004420323 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26514 NET REACTION COORDINATE UP TO THIS POINT = 3.71859 # 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 -2.575821 -1.139543 -0.212176 2 6 0 -1.458601 -1.376837 0.583075 3 6 0 -0.542522 -0.338436 0.838981 4 6 0 -0.793104 0.948908 0.319626 5 6 0 -1.944646 1.188200 -0.449470 6 6 0 -2.823906 0.143480 -0.727385 7 1 0 0.950295 -1.629185 1.745136 8 1 0 -3.257042 -1.956126 -0.449878 9 1 0 -1.262555 -2.375952 0.968030 10 6 0 0.805565 -0.610130 1.373141 11 6 0 0.358200 1.896826 0.370272 12 1 0 -2.126576 2.179952 -0.860540 13 1 0 -3.695440 0.313154 -1.356508 14 1 0 0.709791 2.125118 1.392393 15 1 0 0.207747 2.833945 -0.192684 16 1 0 1.138275 0.080742 2.157968 17 8 0 1.508144 1.285302 -0.323821 18 16 0 1.974008 -0.286144 -0.167809 19 8 0 1.741502 -1.346878 -1.127773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391730 0.000000 3 C 2.425079 1.408178 0.000000 4 C 2.796877 2.433389 1.410594 0.000000 5 C 2.423444 2.807455 2.440630 1.405283 0.000000 6 C 1.404683 2.427494 2.808995 2.422623 1.393476 7 H 4.062550 2.686418 2.171555 3.423168 4.597242 8 H 1.089666 2.153359 3.412725 3.886174 3.407223 9 H 2.155519 1.088511 2.164849 3.419869 3.895862 10 C 3.771906 2.517636 1.475291 2.469055 3.757600 11 C 4.262307 3.750056 2.455073 1.492184 2.545040 12 H 3.411927 3.896276 3.426350 2.164812 1.088875 13 H 2.161798 3.409032 3.896874 3.411329 2.157244 14 H 4.901826 4.197691 2.818448 2.189290 3.363972 15 H 4.851519 4.594475 3.419245 2.194887 2.721619 16 H 4.571782 3.368767 2.177273 2.804182 4.186836 17 O 4.750907 4.087912 2.862493 2.413074 3.456440 18 S 4.629384 3.679163 2.710956 3.069177 4.196292 19 O 4.418211 3.628851 3.178340 3.713465 4.524865 6 7 8 9 10 6 C 0.000000 7 H 4.847710 0.000000 8 H 2.161703 4.756748 0.000000 9 H 3.414643 2.461352 2.482881 0.000000 10 C 4.260656 1.094440 4.651868 2.749429 0.000000 11 C 3.795375 3.830611 5.346761 4.608773 2.736916 12 H 2.156668 5.546729 4.307405 4.984623 4.622915 13 H 1.088190 5.914028 2.482700 4.307401 5.344388 14 H 4.572457 3.778500 5.982163 4.932531 2.736992 15 H 4.088450 4.921997 5.917405 5.536431 3.830254 16 H 4.901844 1.769073 5.501681 3.635283 1.097248 17 O 4.498142 3.617460 5.764525 4.769742 2.639311 18 S 4.849502 2.551687 5.498389 4.016561 1.960804 19 O 4.819173 2.993211 5.080961 3.804700 2.770081 11 12 13 14 15 11 C 0.000000 12 H 2.787324 0.000000 13 H 4.682070 2.488423 0.000000 14 H 1.104746 3.622664 5.499612 0.000000 15 H 1.103516 2.514519 4.789962 1.807471 0.000000 16 H 2.665057 4.917044 5.980832 2.224674 3.737856 17 O 1.475838 3.781489 5.393404 2.070760 2.026456 18 S 2.768704 4.834904 5.823641 3.137939 3.585422 19 O 3.831355 5.241371 5.689320 4.412530 4.550393 16 17 18 19 16 H 0.000000 17 O 2.783351 0.000000 18 S 2.498458 1.646454 0.000000 19 O 3.632915 2.762095 1.449395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7614510 0.8518679 0.7091503 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4598888987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000019 -0.000064 -0.000247 Rot= 1.000000 -0.000023 -0.000039 0.000004 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) = -0.627818872822E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.32D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.74D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.70D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.81D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.27D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.15D-08 Max=3.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.05D-09 Max=5.70D-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 -0.001797154 0.001231821 0.001686265 2 6 -0.000023914 -0.000329790 0.001412055 3 6 0.003150908 -0.003721265 -0.006833394 4 6 0.003773544 -0.003557213 -0.006711705 5 6 0.001508042 0.000542524 0.001783206 6 6 -0.000572657 0.000335635 0.002631952 7 1 0.000696377 -0.000369412 -0.001277760 8 1 -0.000140971 0.000083518 0.000203125 9 1 -0.000223000 -0.000029617 0.000201136 10 6 0.010006207 -0.002209724 -0.014638405 11 6 0.006429870 -0.003256768 -0.007786734 12 1 0.000057733 0.000077790 0.000272969 13 1 -0.000027739 0.000214142 0.000239321 14 1 -0.000677214 0.000366805 -0.000367469 15 1 0.000038991 -0.000168871 -0.000624748 16 1 -0.000045363 -0.000689214 -0.000305830 17 8 -0.007675095 0.009409215 0.001312315 18 16 -0.008089042 -0.004237831 0.026556048 19 8 -0.006389524 0.006308253 0.002247652 ------------------------------------------------------------------- Cartesian Forces: Max 0.026556048 RMS 0.005339139 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003917 at pt 33 Maximum DWI gradient std dev = 0.004971800 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26450 NET REACTION COORDINATE UP TO THIS POINT = 3.98309 # 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 -2.578207 -1.138015 -0.209558 2 6 0 -1.458707 -1.377581 0.584585 3 6 0 -0.538061 -0.343367 0.829672 4 6 0 -0.788193 0.944262 0.310954 5 6 0 -1.942979 1.188736 -0.447554 6 6 0 -2.824830 0.144133 -0.723810 7 1 0 0.959865 -1.635650 1.726009 8 1 0 -3.260062 -1.954440 -0.445792 9 1 0 -1.266185 -2.376567 0.971439 10 6 0 0.817118 -0.613756 1.355684 11 6 0 0.363609 1.894478 0.361356 12 1 0 -2.126102 2.181267 -0.856101 13 1 0 -3.696591 0.316397 -1.352027 14 1 0 0.700815 2.130832 1.387407 15 1 0 0.206581 2.832192 -0.201609 16 1 0 1.137780 0.069920 2.154303 17 8 0 1.503283 1.292978 -0.323985 18 16 0 1.970806 -0.287992 -0.155128 19 8 0 1.734849 -1.340192 -1.125619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393318 0.000000 3 C 2.423564 1.406149 0.000000 4 C 2.794810 2.432163 1.410540 0.000000 5 C 2.423619 2.808169 2.439762 1.403079 0.000000 6 C 1.403275 2.427716 2.807183 2.420503 1.394696 7 H 4.063498 2.686808 2.171911 3.422577 4.596524 8 H 1.089624 2.153909 3.410521 3.883976 3.407971 9 H 2.156425 1.088437 2.164293 3.419448 3.896534 10 C 3.775323 2.521389 1.478618 2.468989 3.757497 11 C 4.263360 3.751938 2.457698 1.494021 2.544161 12 H 3.411752 3.896972 3.426001 2.163839 1.088835 13 H 2.161327 3.410008 3.895050 3.408592 2.157361 14 H 4.897718 4.197263 2.822683 2.187200 3.353247 15 H 4.849500 4.594940 3.420849 2.194670 2.716992 16 H 4.566783 3.361698 2.175752 2.805670 4.184792 17 O 4.751987 4.090326 2.859307 2.403251 3.450051 18 S 4.628069 3.673681 2.695795 3.057410 4.193322 19 O 4.413898 3.622843 3.159579 3.694349 4.514606 6 7 8 9 10 6 C 0.000000 7 H 4.846975 0.000000 8 H 2.161186 4.756693 0.000000 9 H 3.414260 2.464474 2.482394 0.000000 10 C 4.261746 1.096259 4.654690 2.755957 0.000000 11 C 3.795713 3.831397 5.347583 4.611969 2.735983 12 H 2.157693 5.546111 4.307933 4.985300 4.622412 13 H 1.088255 5.913322 2.483650 4.307833 5.345134 14 H 4.564470 3.790534 5.978177 4.935460 2.747235 15 H 4.085072 4.923897 5.915157 5.538615 3.830467 16 H 4.898094 1.767500 5.495410 3.628155 1.099104 17 O 4.495806 3.615887 5.766282 4.776362 2.632061 18 S 4.848531 2.525244 5.497591 4.013652 1.928644 19 O 4.812000 2.969794 5.078247 3.804987 2.743501 11 12 13 14 15 11 C 0.000000 12 H 2.786236 0.000000 13 H 4.680945 2.487995 0.000000 14 H 1.105600 3.609339 5.489431 0.000000 15 H 1.104941 2.508680 4.784082 1.805864 0.000000 16 H 2.672642 4.916630 5.977144 2.241970 3.748014 17 O 1.459573 3.774207 5.389737 2.067563 2.016331 18 S 2.759169 4.834590 5.823851 3.137356 3.584718 19 O 3.815034 5.232615 5.682965 4.408235 4.538523 16 17 18 19 16 H 0.000000 17 O 2.787719 0.000000 18 S 2.481029 1.657274 0.000000 19 O 3.619778 2.762213 1.450742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7695849 0.8547659 0.7098620 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7501594998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000095 -0.000080 -0.000222 Rot= 1.000000 -0.000036 -0.000058 0.000007 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) = -0.650107559547E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=6.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=6.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=8.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=4.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.22D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=3.01D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.81D-09 Max=5.86D-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 -0.001634172 0.000955110 0.002032218 2 6 -0.000108173 -0.000689388 0.000774735 3 6 0.003172699 -0.003360476 -0.006435225 4 6 0.003255007 -0.003056801 -0.005745641 5 6 0.000928095 0.000233873 0.001026218 6 6 -0.000757963 0.000574977 0.002477109 7 1 0.000460075 -0.000424445 -0.001011113 8 1 -0.000214494 0.000114944 0.000283441 9 1 -0.000208860 -0.000033997 0.000199253 10 6 0.006523055 -0.002861976 -0.010237511 11 6 0.001932038 -0.000497457 -0.005199825 12 1 0.000007750 0.000072854 0.000259651 13 1 -0.000103082 0.000176058 0.000295811 14 1 -0.000455673 0.000297472 -0.000327544 15 1 -0.000144451 -0.000052391 -0.000476297 16 1 -0.000057471 -0.000676280 -0.000199400 17 8 -0.002231551 0.005636737 -0.001239400 18 16 -0.004114682 -0.002837553 0.021663121 19 8 -0.006248146 0.006428739 0.001860398 ------------------------------------------------------------------- Cartesian Forces: Max 0.021663121 RMS 0.004059825 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002051 at pt 33 Maximum DWI gradient std dev = 0.004036176 at pt 35 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26428 NET REACTION COORDINATE UP TO THIS POINT = 4.24737 # 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 -2.581219 -1.136469 -0.205666 2 6 0 -1.458938 -1.379071 0.585404 3 6 0 -0.532658 -0.349067 0.818498 4 6 0 -0.782791 0.939128 0.301307 5 6 0 -1.941704 1.188911 -0.446270 6 6 0 -2.826491 0.145187 -0.719407 7 1 0 0.967043 -1.644952 1.707034 8 1 0 -3.265494 -1.951751 -0.438786 9 1 0 -1.270380 -2.377507 0.975392 10 6 0 0.826243 -0.619462 1.340809 11 6 0 0.365384 1.894593 0.352966 12 1 0 -2.126386 2.182704 -0.850961 13 1 0 -3.699695 0.319830 -1.345058 14 1 0 0.692858 2.136953 1.381102 15 1 0 0.202901 2.831492 -0.211221 16 1 0 1.135910 0.056121 2.152644 17 8 0 1.502297 1.299096 -0.326342 18 16 0 1.969329 -0.289413 -0.141955 19 8 0 1.726443 -1.331413 -1.123470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394332 0.000000 3 C 2.421882 1.404719 0.000000 4 C 2.792753 2.431447 1.410497 0.000000 5 C 2.423687 2.809261 2.439350 1.401551 0.000000 6 C 1.402401 2.428188 2.805550 2.418452 1.395281 7 H 4.062898 2.685914 2.172077 3.422785 4.596554 8 H 1.089616 2.154198 3.408482 3.881847 3.408259 9 H 2.157167 1.088356 2.164120 3.419386 3.897580 10 C 3.777523 2.523826 1.480721 2.469567 3.758377 11 C 4.264021 3.754871 2.461141 1.494620 2.541540 12 H 3.411772 3.898060 3.425920 2.163204 1.088810 13 H 2.161020 3.410856 3.893395 3.406227 2.157233 14 H 4.894150 4.198308 2.828199 2.185928 3.343500 15 H 4.847274 4.596212 3.423058 2.194382 2.711578 16 H 4.560805 3.353990 2.174452 2.808658 4.184409 17 O 4.756222 4.095458 2.857997 2.396904 3.447851 18 S 4.629152 3.670071 2.680666 3.046302 4.192163 19 O 4.408664 3.615132 3.136843 3.671730 4.501771 6 7 8 9 10 6 C 0.000000 7 H 4.845938 0.000000 8 H 2.160699 4.755317 0.000000 9 H 3.414353 2.465360 2.482266 0.000000 10 C 4.262822 1.097986 4.656637 2.760449 0.000000 11 C 3.794532 3.837170 5.348319 4.616707 2.740201 12 H 2.158455 5.546494 4.308268 4.986365 4.623204 13 H 1.088313 5.912197 2.483936 4.308327 5.346052 14 H 4.556873 3.805813 5.974784 4.939560 2.759935 15 H 4.080650 4.929723 5.912779 5.541866 3.834898 16 H 4.894612 1.766559 5.488115 3.619212 1.100628 17 O 4.497157 3.617808 5.771697 4.785359 2.630078 18 S 4.849971 2.502164 5.500440 4.013018 1.901096 19 O 4.803418 2.947330 5.076716 3.805323 2.718438 11 12 13 14 15 11 C 0.000000 12 H 2.782331 0.000000 13 H 4.678465 2.487918 0.000000 14 H 1.105912 3.596156 5.479818 0.000000 15 H 1.105661 2.501153 4.777477 1.804976 0.000000 16 H 2.685616 4.917984 5.973821 2.263058 3.763117 17 O 1.452118 3.771383 5.390499 2.067017 2.012441 18 S 2.754536 4.836210 5.827218 3.136293 3.586797 19 O 3.799930 5.221836 5.676150 4.401221 4.525832 16 17 18 19 16 H 0.000000 17 O 2.797248 0.000000 18 S 2.465596 1.665977 0.000000 19 O 3.606508 2.757760 1.451940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7773728 0.8570990 0.7101951 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9789569539 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000213 -0.000117 -0.000152 Rot= 1.000000 -0.000040 -0.000072 0.000015 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) = -0.666996568066E-01 A.U. after 16 cycles NFock= 15 Conv=0.81D-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=1.31D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=6.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.79D-06 Max=8.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.21D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.16D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.91D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.61D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001639850 0.000718872 0.002173459 2 6 -0.000131696 -0.000871377 0.000157007 3 6 0.002651387 -0.002874812 -0.005670723 4 6 0.002629515 -0.002512117 -0.004808289 5 6 0.000512699 -0.000040420 0.000438998 6 6 -0.001032841 0.000573464 0.002309635 7 1 0.000217728 -0.000434463 -0.000727957 8 1 -0.000269276 0.000128631 0.000348137 9 1 -0.000170677 -0.000037511 0.000152079 10 6 0.003502229 -0.003195973 -0.005997409 11 6 0.000381062 0.000365713 -0.004070143 12 1 -0.000022694 0.000048782 0.000210983 13 1 -0.000168899 0.000139683 0.000336435 14 1 -0.000306846 0.000246477 -0.000302614 15 1 -0.000168884 -0.000030168 -0.000412877 16 1 -0.000143238 -0.000646488 -0.000036623 17 8 0.000366157 0.003493725 -0.001915592 18 16 -0.000347633 -0.001370257 0.016520324 19 8 -0.005858243 0.006298239 0.001295172 ------------------------------------------------------------------- Cartesian Forces: Max 0.016520324 RMS 0.003088538 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001052 at pt 33 Maximum DWI gradient std dev = 0.003708584 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26446 NET REACTION COORDINATE UP TO THIS POINT = 4.51183 # 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 -2.585266 -1.135006 -0.200581 2 6 0 -1.459319 -1.381226 0.585137 3 6 0 -0.527276 -0.355173 0.806374 4 6 0 -0.777262 0.933752 0.290948 5 6 0 -1.940834 1.188550 -0.445782 6 6 0 -2.829298 0.146385 -0.714111 7 1 0 0.970360 -1.656641 1.690119 8 1 0 -3.273673 -1.948279 -0.428552 9 1 0 -1.274509 -2.378902 0.978623 10 6 0 0.831875 -0.627011 1.330498 11 6 0 0.365922 1.895392 0.343968 12 1 0 -2.127233 2.183741 -0.846168 13 1 0 -3.705263 0.323388 -1.335306 14 1 0 0.685792 2.143347 1.373263 15 1 0 0.198798 2.830465 -0.222633 16 1 0 1.131010 0.039736 2.154787 17 8 0 1.504135 1.304022 -0.329564 18 16 0 1.970304 -0.290031 -0.129297 19 8 0 1.716599 -1.320523 -1.121770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394896 0.000000 3 C 2.420210 1.403721 0.000000 4 C 2.791100 2.431228 1.410490 0.000000 5 C 2.423701 2.810409 2.439082 1.400569 0.000000 6 C 1.401865 2.428679 2.804058 2.416805 1.395521 7 H 4.060705 2.683315 2.172036 3.423740 4.596981 8 H 1.089628 2.154298 3.406718 3.880188 3.408292 9 H 2.157749 1.088276 2.164141 3.419624 3.898670 10 C 3.778771 2.524672 1.481855 2.471025 3.760232 11 C 4.264897 3.758442 2.465089 1.494801 2.538593 12 H 3.411841 3.899197 3.425908 2.162852 1.088788 13 H 2.160765 3.411462 3.891894 3.404473 2.157074 14 H 4.891257 4.200625 2.834695 2.185189 3.334625 15 H 4.845251 4.597845 3.425541 2.194078 2.706235 16 H 4.553952 3.345554 2.173496 2.813300 4.185565 17 O 4.763265 4.102352 2.858306 2.393095 3.448862 18 S 4.633819 3.669255 2.667889 3.037000 4.193252 19 O 4.403300 3.606060 3.112011 3.646487 4.486561 6 7 8 9 10 6 C 0.000000 7 H 4.844443 0.000000 8 H 2.160238 4.752435 0.000000 9 H 3.414643 2.463194 2.482385 0.000000 10 C 4.264124 1.099383 4.657846 2.762208 0.000000 11 C 3.793150 3.846349 5.349509 4.622054 2.748248 12 H 2.158971 5.547646 4.308401 4.987456 4.625422 13 H 1.088360 5.910597 2.483736 4.308735 5.347465 14 H 4.549818 3.823779 5.972044 4.944619 2.774537 15 H 4.076175 4.938426 5.910741 5.545372 3.842804 16 H 4.891420 1.766187 5.479697 3.608281 1.101583 17 O 4.501849 3.623474 5.780546 4.795430 2.633748 18 S 4.854755 2.485515 5.508052 4.014932 1.881642 19 O 4.794078 2.928578 5.077150 3.805068 2.697649 11 12 13 14 15 11 C 0.000000 12 H 2.777660 0.000000 13 H 4.676078 2.488041 0.000000 14 H 1.106005 3.583380 5.470828 0.000000 15 H 1.106043 2.493485 4.771286 1.804489 0.000000 16 H 2.703310 4.921244 5.970824 2.287833 3.782766 17 O 1.448755 3.771952 5.395459 2.067310 2.011310 18 S 2.752107 4.839759 5.834620 3.135122 3.589491 19 O 3.783494 5.208731 5.669623 4.391600 4.510307 16 17 18 19 16 H 0.000000 17 O 2.812409 0.000000 18 S 2.455647 1.672850 0.000000 19 O 3.595697 2.749722 1.453025 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7847822 0.8585405 0.7101044 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1410354926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000342 -0.000172 -0.000074 Rot= 1.000000 -0.000030 -0.000078 0.000027 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) = -0.680166150232E-01 A.U. after 16 cycles NFock= 15 Conv=0.83D-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=1.30D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.99D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=8.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.14D-07 Max=4.36D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.84D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.46D-09 Max=5.76D-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 -0.001761581 0.000510105 0.002130733 2 6 -0.000188540 -0.000899304 -0.000337371 3 6 0.001903429 -0.002357066 -0.004617936 4 6 0.002060114 -0.002051676 -0.004034417 5 6 0.000266464 -0.000271176 0.000029352 6 6 -0.001314992 0.000471692 0.002179552 7 1 0.000047305 -0.000388452 -0.000498546 8 1 -0.000293982 0.000125956 0.000374863 9 1 -0.000122638 -0.000045077 0.000073352 10 6 0.001458242 -0.003075996 -0.002925301 11 6 0.000179246 0.000251215 -0.003588264 12 1 -0.000027243 0.000015017 0.000136736 13 1 -0.000211205 0.000116142 0.000357953 14 1 -0.000219596 0.000198756 -0.000287815 15 1 -0.000116763 -0.000057326 -0.000396238 16 1 -0.000226598 -0.000586431 0.000084527 17 8 0.001528938 0.002193686 -0.001639081 18 16 0.002237956 -0.000198640 0.012236527 19 8 -0.005198554 0.006048577 0.000721373 ------------------------------------------------------------------- Cartesian Forces: Max 0.012236527 RMS 0.002422218 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000398 at pt 33 Maximum DWI gradient std dev = 0.003716469 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26449 NET REACTION COORDINATE UP TO THIS POINT = 4.77633 # 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 -2.590575 -1.133747 -0.194663 2 6 0 -1.459998 -1.383793 0.583696 3 6 0 -0.522778 -0.361230 0.794659 4 6 0 -0.771977 0.928309 0.280276 5 6 0 -1.940298 1.187528 -0.446159 6 6 0 -2.833459 0.147552 -0.707963 7 1 0 0.970308 -1.669110 1.676108 8 1 0 -3.284169 -1.944481 -0.415907 9 1 0 -1.278004 -2.380876 0.979813 10 6 0 0.834308 -0.635307 1.324621 11 6 0 0.366566 1.895599 0.334084 12 1 0 -2.128075 2.183870 -0.842974 13 1 0 -3.713235 0.327152 -1.323060 14 1 0 0.679355 2.149575 1.364144 15 1 0 0.195786 2.828103 -0.236204 16 1 0 1.123134 0.022453 2.160255 17 8 0 1.508206 1.307743 -0.332514 18 16 0 1.973504 -0.289804 -0.117745 19 8 0 1.706228 -1.307858 -1.120857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395196 0.000000 3 C 2.418952 1.403040 0.000000 4 C 2.790151 2.431306 1.410532 0.000000 5 C 2.423722 2.811224 2.438779 1.399955 0.000000 6 C 1.401498 2.428950 2.802852 2.415762 1.395646 7 H 4.057867 2.679767 2.171821 3.424980 4.597392 8 H 1.089638 2.154339 3.405501 3.879266 3.408282 9 H 2.158140 1.088212 2.164167 3.419959 3.899427 10 C 3.779748 2.524488 1.482450 2.472994 3.762555 11 C 4.266286 3.762054 2.469076 1.494933 2.536092 12 H 3.411861 3.899991 3.425836 2.162666 1.088770 13 H 2.160526 3.411764 3.890710 3.403392 2.156968 14 H 4.889021 4.203643 2.841404 2.184634 3.326456 15 H 4.843738 4.599339 3.427952 2.193749 2.701559 16 H 4.546875 3.337009 2.172807 2.818925 4.187529 17 O 4.772828 4.110236 2.860224 2.391383 3.452469 18 S 4.642087 3.671207 2.658759 3.029832 4.196213 19 O 4.398940 3.596700 3.087680 3.620099 4.469823 6 7 8 9 10 6 C 0.000000 7 H 4.842798 0.000000 8 H 2.159870 4.748992 0.000000 9 H 3.414817 2.458931 2.482574 0.000000 10 C 4.265768 1.100358 4.658887 2.761841 0.000000 11 C 3.792320 3.856511 5.351315 4.627074 2.757794 12 H 2.159256 5.548982 4.308390 4.988194 4.628384 13 H 1.088397 5.908946 2.483413 4.308943 5.349457 14 H 4.543301 3.842438 5.969874 4.950147 2.789469 15 H 4.072375 4.947903 5.909310 5.548353 3.852154 16 H 4.888450 1.766108 5.470809 3.596511 1.101976 17 O 4.509663 3.631191 5.792303 4.805318 2.641150 18 S 4.862770 2.475236 5.519961 4.018646 1.870176 19 O 4.785129 2.914634 5.079990 3.803922 2.681964 11 12 13 14 15 11 C 0.000000 12 H 2.773409 0.000000 13 H 4.674498 2.488095 0.000000 14 H 1.106058 3.571304 5.462338 0.000000 15 H 1.106327 2.486672 4.766179 1.804260 0.000000 16 H 2.723228 4.925593 5.967980 2.314169 3.804558 17 O 1.446813 3.775011 5.404275 2.067443 2.010775 18 S 2.749979 4.844375 5.845718 3.133909 3.591053 19 O 3.764795 5.193386 5.664338 4.379902 4.491127 16 17 18 19 16 H 0.000000 17 O 2.830927 0.000000 18 S 2.451513 1.677732 0.000000 19 O 3.588233 2.738990 1.453995 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7921312 0.8589599 0.7096155 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2458050381 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000434 -0.000219 -0.000030 Rot= 1.000000 -0.000010 -0.000078 0.000036 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) = -0.690939531436E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-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=1.30D-02 Max=9.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=6.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=8.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.08D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.07D-07 Max=1.60D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.77D-08 Max=2.56D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.34D-09 Max=5.71D-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 -0.001877045 0.000350919 0.001991039 2 6 -0.000289843 -0.000840717 -0.000631851 3 6 0.001239889 -0.001908593 -0.003569940 4 6 0.001597339 -0.001730813 -0.003426407 5 6 0.000130089 -0.000453648 -0.000251266 6 6 -0.001536153 0.000378502 0.002083453 7 1 -0.000030263 -0.000310667 -0.000343836 8 1 -0.000291241 0.000114447 0.000364991 9 1 -0.000083002 -0.000055551 -0.000002408 10 6 0.000396824 -0.002615186 -0.001285837 11 6 0.000273764 -0.000079219 -0.003265995 12 1 -0.000014912 -0.000015582 0.000058998 13 1 -0.000230471 0.000104515 0.000363845 14 1 -0.000172859 0.000156716 -0.000272294 15 1 -0.000057929 -0.000092348 -0.000386003 16 1 -0.000257468 -0.000493133 0.000126418 17 8 0.002153302 0.001328915 -0.001078681 18 16 0.003408025 0.000421213 0.009277106 19 8 -0.004358045 0.005740228 0.000248667 ------------------------------------------------------------------- Cartesian Forces: Max 0.009277106 RMS 0.002005431 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 32 Maximum DWI gradient std dev = 0.003854108 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26488 NET REACTION COORDINATE UP TO THIS POINT = 5.04120 # 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 -2.597044 -1.132703 -0.188250 2 6 0 -1.461113 -1.386532 0.581385 3 6 0 -0.519443 -0.367002 0.784105 4 6 0 -0.767157 0.922842 0.269593 5 6 0 -1.940010 1.185840 -0.447371 6 6 0 -2.838914 0.148662 -0.701077 7 1 0 0.968510 -1.680734 1.664794 8 1 0 -3.296146 -1.940704 -0.402000 9 1 0 -1.280804 -2.383424 0.978653 10 6 0 0.834706 -0.643212 1.321497 11 6 0 0.367610 1.894836 0.323546 12 1 0 -2.128426 2.182903 -0.842056 13 1 0 -3.723183 0.331209 -1.308867 14 1 0 0.673135 2.155429 1.354216 15 1 0 0.194216 2.824183 -0.251581 16 1 0 1.113613 0.006220 2.167035 17 8 0 1.514160 1.310351 -0.334489 18 16 0 1.978067 -0.289076 -0.107258 19 8 0 1.696304 -1.293922 -1.120870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395388 0.000000 3 C 2.418305 1.402597 0.000000 4 C 2.789870 2.431460 1.410597 0.000000 5 C 2.423733 2.811544 2.438414 1.399567 0.000000 6 C 1.401210 2.428964 2.802075 2.415312 1.395755 7 H 4.055526 2.676452 2.171522 3.426038 4.597606 8 H 1.089632 2.154414 3.404918 3.879010 3.408290 9 H 2.158345 1.088176 2.164134 3.420233 3.899710 10 C 3.780985 2.524099 1.482836 2.474873 3.764754 11 C 4.268150 3.765379 2.472830 1.495118 2.534186 12 H 3.411789 3.900302 3.425674 2.162537 1.088766 13 H 2.160326 3.411839 3.889985 3.402889 2.156914 14 H 4.887237 4.206871 2.847793 2.184060 3.318787 15 H 4.842736 4.600441 3.430104 2.193389 2.697670 16 H 4.540208 3.329152 2.172248 2.824497 4.189420 17 O 4.784548 4.118768 2.863618 2.391545 3.458257 18 S 4.652947 3.675132 2.652953 3.024404 4.200284 19 O 4.396432 3.588249 3.065558 3.593893 4.452595 6 7 8 9 10 6 C 0.000000 7 H 4.841541 0.000000 8 H 2.159620 4.746210 0.000000 9 H 3.414771 2.454379 2.482702 0.000000 10 C 4.267711 1.101004 4.660244 2.760663 0.000000 11 C 3.792199 3.865841 5.353587 4.631408 2.766906 12 H 2.159352 5.550045 4.308289 4.988465 4.631203 13 H 1.088422 5.907839 2.483215 4.308967 5.351885 14 H 4.537161 3.860033 5.968064 4.955816 2.803492 15 H 4.069439 4.956440 5.908417 5.550524 3.861040 16 H 4.885574 1.766101 5.462273 3.585510 1.102036 17 O 4.520306 3.638881 5.806286 4.814575 2.649595 18 S 4.873145 2.469026 5.534625 4.023150 1.863875 19 O 4.777602 2.905036 5.085239 3.802391 2.670381 11 12 13 14 15 11 C 0.000000 12 H 2.769802 0.000000 13 H 4.673788 2.487958 0.000000 14 H 1.106135 3.559931 5.454118 0.000000 15 H 1.106581 2.480840 4.762225 1.804212 0.000000 16 H 2.742598 4.929847 5.965075 2.339615 3.825691 17 O 1.445410 3.779868 5.416447 2.067173 2.010177 18 S 2.747478 4.849112 5.859426 3.132788 3.591007 19 O 3.744321 5.176351 5.661027 4.367030 4.468861 16 17 18 19 16 H 0.000000 17 O 2.849354 0.000000 18 S 2.450896 1.680776 0.000000 19 O 3.583325 2.726501 1.454825 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7997806 0.8584815 0.7088012 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3110532313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000476 -0.000236 -0.000029 Rot= 1.000000 0.000014 -0.000076 0.000040 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) = -0.700148337783E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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=1.30D-02 Max=9.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.66D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.02D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.04D-07 Max=1.57D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.71D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.24D-09 Max=5.70D-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 -0.001911905 0.000252757 0.001836664 2 6 -0.000391123 -0.000751858 -0.000733598 3 6 0.000764047 -0.001565269 -0.002749223 4 6 0.001239719 -0.001507161 -0.002956202 5 6 0.000047587 -0.000574080 -0.000438601 6 6 -0.001660961 0.000319501 0.001993150 7 1 -0.000050322 -0.000233618 -0.000241037 8 1 -0.000273262 0.000100409 0.000337744 9 1 -0.000059165 -0.000061894 -0.000051459 10 6 -0.000058698 -0.002056992 -0.000596819 11 6 0.000342148 -0.000329601 -0.002973104 12 1 0.000000145 -0.000037580 -0.000004431 13 1 -0.000233198 0.000097738 0.000358882 14 1 -0.000151528 0.000126778 -0.000255198 15 1 -0.000017076 -0.000117553 -0.000369938 16 1 -0.000246170 -0.000385599 0.000116758 17 8 0.002491023 0.000797450 -0.000489231 18 16 0.003636515 0.000559939 0.007337376 19 8 -0.003467774 0.005366632 -0.000121733 ------------------------------------------------------------------- Cartesian Forces: Max 0.007337376 RMS 0.001720847 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 25 Maximum DWI gradient std dev = 0.004223541 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26525 NET REACTION COORDINATE UP TO THIS POINT = 5.30645 # 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 -2.604419 -1.131795 -0.181463 2 6 0 -1.462708 -1.389302 0.578642 3 6 0 -0.517135 -0.372469 0.774669 4 6 0 -0.762843 0.917348 0.258947 5 6 0 -1.939930 1.183595 -0.449327 6 6 0 -2.845448 0.149745 -0.693570 7 1 0 0.966134 -1.690736 1.655764 8 1 0 -3.308972 -1.937050 -0.387448 9 1 0 -1.283202 -2.386381 0.975765 10 6 0 0.834024 -0.650189 1.319631 11 6 0 0.368916 1.893252 0.312590 12 1 0 -2.128194 2.180943 -0.843397 13 1 0 -3.734633 0.335548 -1.293177 14 1 0 0.666611 2.161101 1.343815 15 1 0 0.193801 2.818922 -0.268373 16 1 0 1.103555 -0.007837 2.173506 17 8 0 1.521642 1.312167 -0.335107 18 16 0 1.983256 -0.288255 -0.097590 19 8 0 1.687472 -1.279166 -1.121854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395554 0.000000 3 C 2.418164 1.402314 0.000000 4 C 2.790045 2.431594 1.410662 0.000000 5 C 2.423701 2.811451 2.438001 1.399312 0.000000 6 C 1.400962 2.428818 2.801692 2.415316 1.395874 7 H 4.054216 2.674010 2.171231 3.426742 4.597651 8 H 1.089615 2.154541 3.404818 3.879199 3.408303 9 H 2.158419 1.088162 2.164056 3.420413 3.899603 10 C 3.782607 2.523952 1.483152 2.476328 3.766536 11 C 4.270329 3.768393 2.476306 1.495374 2.532765 12 H 3.411625 3.900220 3.425429 2.162411 1.088778 13 H 2.160183 3.411811 3.889675 3.402810 2.156902 14 H 4.885619 4.210089 2.853797 2.183391 3.311334 15 H 4.842082 4.601152 3.431959 2.192993 2.694411 16 H 4.534119 3.322310 2.171713 2.829301 4.190652 17 O 4.798014 4.127858 2.868137 2.393251 3.465841 18 S 4.665335 3.680253 2.649506 3.020208 4.204931 19 O 4.396178 3.581543 3.046177 3.568659 4.435710 6 7 8 9 10 6 C 0.000000 7 H 4.840961 0.000000 8 H 2.159463 4.744673 0.000000 9 H 3.414561 2.450681 2.482738 0.000000 10 C 4.269823 1.101444 4.662032 2.759575 0.000000 11 C 3.792665 3.873726 5.356129 4.635143 2.774805 12 H 2.159321 5.550727 4.308132 4.988367 4.633436 13 H 1.088439 5.907563 2.483191 4.308887 5.354537 14 H 4.531120 3.876039 5.966353 4.961534 2.816373 15 H 4.067227 4.963448 5.907865 5.551990 3.868639 16 H 4.882580 1.766095 5.454424 3.576125 1.101983 17 O 4.533343 3.645488 5.821940 4.823359 2.657408 18 S 4.885020 2.464902 5.550695 4.027899 1.860173 19 O 4.772063 2.899117 5.092800 3.801426 2.661735 11 12 13 14 15 11 C 0.000000 12 H 2.766700 0.000000 13 H 4.673760 2.487656 0.000000 14 H 1.106251 3.548975 5.445853 0.000000 15 H 1.106819 2.475748 4.759198 1.804280 0.000000 16 H 2.759863 4.933220 5.961868 2.362964 3.844605 17 O 1.444281 3.786084 5.431400 2.066530 2.009458 18 S 2.744688 4.853575 5.874760 3.132179 3.589689 19 O 3.722963 5.158411 5.660024 4.353977 4.444525 16 17 18 19 16 H 0.000000 17 O 2.865370 0.000000 18 S 2.451609 1.682514 0.000000 19 O 3.580033 2.713204 1.455509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8078311 0.8573083 0.7077237 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3497895392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000493 -0.000227 -0.000047 Rot= 1.000000 0.000042 -0.000074 0.000040 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) = -0.708201260599E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-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=1.29D-02 Max=9.12D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.80D-03 Max=6.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.97D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.02D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.66D-08 Max=2.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.16D-09 Max=5.71D-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 -0.001866698 0.000200537 0.001705450 2 6 -0.000466220 -0.000655514 -0.000703371 3 6 0.000451659 -0.001306282 -0.002183139 4 6 0.000968250 -0.001330575 -0.002598877 5 6 -0.000014254 -0.000630923 -0.000555267 6 6 -0.001686453 0.000282259 0.001889224 7 1 -0.000049637 -0.000171540 -0.000168095 8 1 -0.000249965 0.000087929 0.000308993 9 1 -0.000048134 -0.000060861 -0.000071431 10 6 -0.000238248 -0.001562850 -0.000348388 11 6 0.000343464 -0.000453920 -0.002693030 12 1 0.000009672 -0.000051283 -0.000047395 13 1 -0.000224350 0.000090986 0.000346009 14 1 -0.000145571 0.000109140 -0.000238623 15 1 0.000006881 -0.000131507 -0.000349392 16 1 -0.000218953 -0.000286172 0.000089090 17 8 0.002618644 0.000508491 0.000057008 18 16 0.003429117 0.000433596 0.005973566 19 8 -0.002619205 0.004928488 -0.000412333 ------------------------------------------------------------------- Cartesian Forces: Max 0.005973566 RMS 0.001498347 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 25 Maximum DWI gradient std dev = 0.004552410 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26542 NET REACTION COORDINATE UP TO THIS POINT = 5.57188 # 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 -2.612450 -1.130939 -0.174283 2 6 0 -1.464767 -1.392011 0.575852 3 6 0 -0.515613 -0.377661 0.766009 4 6 0 -0.758995 0.911846 0.248252 5 6 0 -1.940063 1.180943 -0.451921 6 6 0 -2.852789 0.150814 -0.685570 7 1 0 0.963616 -1.699023 1.648681 8 1 0 -3.322306 -1.933486 -0.372364 9 1 0 -1.285535 -2.389498 0.972065 10 6 0 0.832757 -0.656178 1.318197 11 6 0 0.370263 1.891143 0.301372 12 1 0 -2.127572 2.178210 -0.846626 13 1 0 -3.747136 0.340068 -1.276372 14 1 0 0.659310 2.166928 1.333128 15 1 0 0.194178 2.812629 -0.286340 16 1 0 1.093491 -0.019428 2.178907 17 8 0 1.530294 1.313526 -0.334133 18 16 0 1.988640 -0.287622 -0.088594 19 8 0 1.680111 -1.263974 -1.123809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395721 0.000000 3 C 2.418326 1.402127 0.000000 4 C 2.790484 2.431706 1.410721 0.000000 5 C 2.423630 2.811105 2.437551 1.399135 0.000000 6 C 1.400738 2.428600 2.801563 2.415609 1.396003 7 H 4.053908 2.672502 2.170997 3.427131 4.597618 8 H 1.089593 2.154706 3.404998 3.879645 3.408312 9 H 2.158422 1.088158 2.163961 3.420529 3.899255 10 C 3.784488 2.524113 1.483438 2.477329 3.767873 11 C 4.272682 3.771177 2.479543 1.495683 2.531688 12 H 3.411395 3.899901 3.425124 2.162277 1.088804 13 H 2.160086 3.411750 3.889626 3.402998 2.156920 14 H 4.883915 4.213219 2.859546 2.182607 3.303832 15 H 4.841636 4.601572 3.433539 2.192556 2.691617 16 H 4.528461 3.316392 2.171135 2.833091 4.191014 17 O 4.812826 4.137438 2.873354 2.396114 3.474886 18 S 4.678521 3.686080 2.647591 3.016900 4.209917 19 O 4.398339 3.577080 3.029550 3.544853 4.419809 6 7 8 9 10 6 C 0.000000 7 H 4.841030 0.000000 8 H 2.159364 4.744336 0.000000 9 H 3.414267 2.448111 2.482714 0.000000 10 C 4.271952 1.101757 4.664125 2.758870 0.000000 11 C 3.793530 3.880284 5.358804 4.638468 2.781489 12 H 2.159216 5.551121 4.307942 4.988047 4.635059 13 H 1.088449 5.908047 2.483297 4.308767 5.357212 14 H 4.524897 3.890727 5.964509 4.967273 2.828469 15 H 4.065544 4.969038 5.907509 5.552950 3.874912 16 H 4.879276 1.766082 5.447189 3.568398 1.101932 17 O 4.548277 3.650771 5.838859 4.831918 2.663924 18 S 4.897759 2.461879 5.567364 4.032753 1.857676 19 O 4.768738 2.896435 5.102656 3.801914 2.655338 11 12 13 14 15 11 C 0.000000 12 H 2.763963 0.000000 13 H 4.674194 2.487254 0.000000 14 H 1.106402 3.538102 5.437249 0.000000 15 H 1.107044 2.471221 4.756856 1.804426 0.000000 16 H 2.774613 4.935455 5.958176 2.384116 3.860926 17 O 1.443322 3.793456 5.448551 2.065591 2.008681 18 S 2.741940 4.857792 5.891005 3.132607 3.587583 19 O 3.701568 5.140419 5.661382 4.341620 4.419054 16 17 18 19 16 H 0.000000 17 O 2.878008 0.000000 18 S 2.452504 1.683463 0.000000 19 O 3.577841 2.699915 1.456065 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8161651 0.8556086 0.7064220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3678367693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000506 -0.000203 -0.000064 Rot= 1.000000 0.000071 -0.000074 0.000038 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) = -0.715315023366E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-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=1.29D-02 Max=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.75D-03 Max=6.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.95D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=8.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.93D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.00D-07 Max=1.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.61D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.10D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001770404 0.000175284 0.001602724 2 6 -0.000513449 -0.000556757 -0.000601289 3 6 0.000254001 -0.001101390 -0.001805348 4 6 0.000761197 -0.001175808 -0.002324646 5 6 -0.000068607 -0.000638573 -0.000619654 6 6 -0.001633696 0.000253078 0.001765041 7 1 -0.000045298 -0.000125974 -0.000115867 8 1 -0.000226060 0.000078538 0.000284968 9 1 -0.000044529 -0.000054189 -0.000070392 10 6 -0.000307414 -0.001184882 -0.000274671 11 6 0.000298442 -0.000482737 -0.002429023 12 1 0.000012296 -0.000058448 -0.000072246 13 1 -0.000207832 0.000082793 0.000326678 14 1 -0.000147551 0.000099891 -0.000224276 15 1 0.000020506 -0.000137595 -0.000326969 16 1 -0.000189841 -0.000206477 0.000060252 17 8 0.002599195 0.000364926 0.000538083 18 16 0.003068386 0.000219845 0.004916323 19 8 -0.001859341 0.004448474 -0.000629690 ------------------------------------------------------------------- Cartesian Forces: Max 0.004916323 RMS 0.001311910 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 25 Maximum DWI gradient std dev = 0.005015682 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26549 NET REACTION COORDINATE UP TO THIS POINT = 5.83736 # 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 -2.620950 -1.130067 -0.166649 2 6 0 -1.467259 -1.394576 0.573306 3 6 0 -0.514669 -0.382586 0.757804 4 6 0 -0.755565 0.906381 0.237415 5 6 0 -1.940439 1.178024 -0.455052 6 6 0 -2.860673 0.151862 -0.677226 7 1 0 0.961013 -1.705845 1.643162 8 1 0 -3.335984 -1.929938 -0.356643 9 1 0 -1.288052 -2.392524 0.968364 10 6 0 0.831130 -0.661346 1.316787 11 6 0 0.371468 1.888781 0.289992 12 1 0 -2.126832 2.174920 -0.851308 13 1 0 -3.760287 0.344631 -1.258832 14 1 0 0.650897 2.173212 1.322243 15 1 0 0.195093 2.805557 -0.305352 16 1 0 1.083645 -0.028789 2.183012 17 8 0 1.539805 1.314666 -0.331415 18 16 0 1.993997 -0.287303 -0.080233 19 8 0 1.674429 -1.248677 -1.126682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395887 0.000000 3 C 2.418628 1.401995 0.000000 4 C 2.791066 2.431817 1.410770 0.000000 5 C 2.423542 2.810638 2.437076 1.399009 0.000000 6 C 1.400535 2.428354 2.801549 2.416060 1.396137 7 H 4.054306 2.671701 2.170832 3.427316 4.597567 8 H 1.089571 2.154890 3.405306 3.880228 3.408321 9 H 2.158395 1.088157 2.163864 3.420614 3.898786 10 C 3.786441 2.524477 1.483693 2.477986 3.768858 11 C 4.275106 3.773807 2.482579 1.496021 2.530846 12 H 3.411136 3.899469 3.424784 2.162147 1.088836 13 H 2.160020 3.411677 3.889691 3.403332 2.156954 14 H 4.881950 4.216231 2.865177 2.181708 3.296089 15 H 4.841329 4.601800 3.434868 2.192080 2.689195 16 H 4.523024 3.311139 2.170484 2.835946 4.190569 17 O 4.828639 4.147403 2.878876 2.399790 3.485119 18 S 4.692063 3.692352 2.646657 3.014279 4.215146 19 O 4.402954 3.575115 3.015552 3.522770 4.405364 6 7 8 9 10 6 C 0.000000 7 H 4.841545 0.000000 8 H 2.159302 4.744852 0.000000 9 H 3.413942 2.446462 2.482671 0.000000 10 C 4.273968 1.101984 4.666319 2.758497 0.000000 11 C 3.794619 3.885868 5.361525 4.641526 2.787247 12 H 2.159072 5.551352 4.307737 4.987615 4.636225 13 H 1.088453 5.909035 2.483473 4.308638 5.359749 14 H 4.518280 3.904644 5.962358 4.972997 2.840288 15 H 4.064245 4.973539 5.907287 5.553568 3.880116 16 H 4.875576 1.766067 5.440343 3.561960 1.101925 17 O 4.564637 3.654784 5.856741 4.840399 2.668972 18 S 4.910915 2.459555 5.584206 4.037742 1.855756 19 O 4.767669 2.896550 5.114813 3.804457 2.650783 11 12 13 14 15 11 C 0.000000 12 H 2.761512 0.000000 13 H 4.674896 2.486807 0.000000 14 H 1.106582 3.527054 5.428094 0.000000 15 H 1.107258 2.467206 4.755030 1.804628 0.000000 16 H 2.787077 4.936659 5.953941 2.403540 3.874920 17 O 1.442486 3.801915 5.467362 2.064423 2.007906 18 S 2.739527 4.861927 5.907641 3.134484 3.585041 19 O 3.680804 5.123127 5.665000 4.330609 4.393158 16 17 18 19 16 H 0.000000 17 O 2.887092 0.000000 18 S 2.453130 1.683950 0.000000 19 O 3.576483 2.687248 1.456510 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8246065 0.8535049 0.7049221 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3674195630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000522 -0.000174 -0.000075 Rot= 1.000000 0.000100 -0.000075 0.000036 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) = -0.721634976840E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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=1.29D-02 Max=8.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.69D-03 Max=6.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.08D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.65D-06 Max=1.76D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.90D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.84D-08 Max=1.48D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=2.57D-08 Max=2.63D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.04D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001649707 0.000164640 0.001520653 2 6 -0.000540136 -0.000457744 -0.000468276 3 6 0.000129394 -0.000931193 -0.001543697 4 6 0.000600350 -0.001034676 -0.002102605 5 6 -0.000116901 -0.000616245 -0.000647594 6 6 -0.001531329 0.000225725 0.001622725 7 1 -0.000041945 -0.000094337 -0.000080925 8 1 -0.000203201 0.000072054 0.000265924 9 1 -0.000044417 -0.000044673 -0.000057509 10 6 -0.000330884 -0.000918529 -0.000270833 11 6 0.000232977 -0.000456259 -0.002185576 12 1 0.000010166 -0.000061021 -0.000084400 13 1 -0.000187172 0.000073499 0.000302182 14 1 -0.000152143 0.000094957 -0.000213069 15 1 0.000028797 -0.000139374 -0.000304048 16 1 -0.000163005 -0.000148707 0.000035737 17 8 0.002486384 0.000298171 0.000943664 18 16 0.002681183 0.000019050 0.004043388 19 8 -0.001208410 0.003954664 -0.000775741 ------------------------------------------------------------------- Cartesian Forces: Max 0.004043388 RMS 0.001152675 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.005764962 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26551 NET REACTION COORDINATE UP TO THIS POINT = 6.10288 # 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 -2.629783 -1.129130 -0.158510 2 6 0 -1.470161 -1.396917 0.571215 3 6 0 -0.514155 -0.387235 0.749856 4 6 0 -0.752520 0.901002 0.226402 5 6 0 -1.941076 1.174940 -0.458636 6 6 0 -2.868879 0.152871 -0.668699 7 1 0 0.958278 -1.711583 1.638722 8 1 0 -3.349911 -1.926335 -0.340163 9 1 0 -1.290919 -2.395257 0.965262 10 6 0 0.829258 -0.665928 1.315163 11 6 0 0.372405 1.886360 0.278521 12 1 0 -2.126189 2.171241 -0.857076 13 1 0 -3.773726 0.349104 -1.240953 14 1 0 0.641203 2.180154 1.311189 15 1 0 0.196398 2.797881 -0.325318 16 1 0 1.074143 -0.036413 2.185843 17 8 0 1.549913 1.315733 -0.326884 18 16 0 1.999220 -0.287311 -0.072526 19 8 0 1.670516 -1.233557 -1.130363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396041 0.000000 3 C 2.418971 1.401898 0.000000 4 C 2.791722 2.431941 1.410807 0.000000 5 C 2.423455 2.810125 2.436586 1.398923 0.000000 6 C 1.400352 2.428093 2.801560 2.416584 1.396270 7 H 4.055056 2.671311 2.170723 3.427401 4.597519 8 H 1.089549 2.155076 3.405655 3.880885 3.408337 9 H 2.158355 1.088156 2.163773 3.420688 3.898268 10 C 3.788303 2.524903 1.483914 2.478446 3.769604 11 C 4.277536 3.776324 2.485433 1.496363 2.530161 12 H 3.410873 3.898992 3.424425 2.162036 1.088869 13 H 2.159968 3.411591 3.889771 3.403735 2.156996 14 H 4.879623 4.219106 2.870789 2.180700 3.287993 15 H 4.841130 4.601904 3.435964 2.191573 2.687100 16 H 4.517643 3.306279 2.169753 2.838108 4.189534 17 O 4.845159 4.157631 2.884413 2.404022 3.496310 18 S 4.705711 3.698950 2.646384 3.012228 4.220568 19 O 4.409986 3.575739 3.004042 3.502607 4.392684 6 7 8 9 10 6 C 0.000000 7 H 4.842263 0.000000 8 H 2.159265 4.745798 0.000000 9 H 3.413611 2.445372 2.482634 0.000000 10 C 4.275787 1.102148 4.668424 2.758289 0.000000 11 C 3.795804 3.890834 5.364238 4.644405 2.792403 12 H 2.158910 5.551511 4.307531 4.987133 4.637114 13 H 1.088453 5.910230 2.483679 4.308507 5.362041 14 H 4.511153 3.918345 5.959798 4.978668 2.852291 15 H 4.063239 4.977267 5.907177 5.553953 3.884542 16 H 4.871515 1.766058 5.433670 3.556330 1.101972 17 O 4.582008 3.657633 5.875326 4.848856 2.672572 18 S 4.924181 2.457739 5.601002 4.042951 1.854142 19 O 4.768796 2.898901 5.129234 3.809369 2.647738 11 12 13 14 15 11 C 0.000000 12 H 2.759296 0.000000 13 H 4.675721 2.486348 0.000000 14 H 1.106784 3.515666 5.418281 0.000000 15 H 1.107462 2.463707 4.753607 1.804880 0.000000 16 H 2.797744 4.937127 5.949235 2.421905 3.887106 17 O 1.441753 3.811394 5.487351 2.063070 2.007180 18 S 2.737627 4.866107 5.924285 3.138034 3.582245 19 O 3.661137 5.107084 5.670698 4.321352 4.367335 16 17 18 19 16 H 0.000000 17 O 2.892828 0.000000 18 S 2.453355 1.684139 0.000000 19 O 3.575758 2.675631 1.456862 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8330005 0.8510868 0.7032452 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3496875369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000539 -0.000146 -0.000082 Rot= 1.000000 0.000127 -0.000075 0.000034 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) = -0.727275281932E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.29D-02 Max=7.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.93D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.83D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.87D-07 Max=4.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.69D-08 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.53D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001522061 0.000162041 0.001449332 2 6 -0.000553899 -0.000362009 -0.000328572 3 6 0.000048769 -0.000787149 -0.001347842 4 6 0.000473307 -0.000906528 -0.001909354 5 6 -0.000156138 -0.000579326 -0.000651569 6 6 -0.001403583 0.000199350 0.001469037 7 1 -0.000039757 -0.000073441 -0.000060311 8 1 -0.000181909 0.000067769 0.000250131 9 1 -0.000045688 -0.000034360 -0.000039615 10 6 -0.000331992 -0.000741246 -0.000297023 11 6 0.000165395 -0.000404757 -0.001964830 12 1 0.000006030 -0.000060743 -0.000088862 13 1 -0.000165216 0.000064020 0.000274168 14 1 -0.000156003 0.000091526 -0.000205129 15 1 0.000034425 -0.000139294 -0.000281083 16 1 -0.000139067 -0.000110173 0.000016608 17 8 0.002318013 0.000269883 0.001266848 18 16 0.002320970 -0.000127286 0.003305425 19 8 -0.000671598 0.003471724 -0.000857360 ------------------------------------------------------------------- Cartesian Forces: Max 0.003471724 RMS 0.001016791 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 24 Maximum DWI gradient std dev = 0.006823350 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26553 NET REACTION COORDINATE UP TO THIS POINT = 6.36840 # 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 -2.638854 -1.128089 -0.149854 2 6 0 -1.473465 -1.398969 0.569723 3 6 0 -0.513973 -0.391600 0.742072 4 6 0 -0.749832 0.895747 0.215245 5 6 0 -1.941971 1.171761 -0.462602 6 6 0 -2.877227 0.153828 -0.660151 7 1 0 0.955371 -1.716635 1.634828 8 1 0 -3.364016 -1.922619 -0.322869 9 1 0 -1.294246 -2.397555 0.963152 10 6 0 0.827217 -0.670161 1.313174 11 6 0 0.373008 1.883999 0.267014 12 1 0 -2.125754 2.167290 -0.863670 13 1 0 -3.787156 0.353394 -1.223115 14 1 0 0.630206 2.187854 1.299958 15 1 0 0.198007 2.789712 -0.346139 16 1 0 1.065084 -0.042877 2.187521 17 8 0 1.560383 1.316813 -0.320564 18 16 0 2.004263 -0.287593 -0.065502 19 8 0 1.668373 -1.218840 -1.134707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396174 0.000000 3 C 2.419312 1.401828 0.000000 4 C 2.792421 2.432082 1.410829 0.000000 5 C 2.423379 2.809599 2.436086 1.398876 0.000000 6 C 1.400191 2.427822 2.801552 2.417141 1.396394 7 H 4.055852 2.671068 2.170646 3.427459 4.597460 8 H 1.089528 2.155252 3.406004 3.881586 3.408361 9 H 2.158309 1.088154 2.163691 3.420759 3.897735 10 C 3.789960 2.525275 1.484097 2.478831 3.770207 11 C 4.279926 3.778752 2.488124 1.496693 2.529575 12 H 3.410620 3.898499 3.424056 2.161952 1.088903 13 H 2.159925 3.411482 3.889820 3.404168 2.157038 14 H 4.876903 4.221844 2.876449 2.179598 3.279506 15 H 4.841020 4.601920 3.436839 2.191039 2.685300 16 H 4.512224 3.301589 2.168952 2.839861 4.188183 17 O 4.862128 4.168011 2.889779 2.408627 3.508233 18 S 4.719331 3.705841 2.646603 3.010673 4.226129 19 O 4.419319 3.578920 2.994873 3.484475 4.381927 6 7 8 9 10 6 C 0.000000 7 H 4.842971 0.000000 8 H 2.159249 4.746799 0.000000 9 H 3.413283 2.444499 2.482611 0.000000 10 C 4.277368 1.102267 4.670301 2.758081 0.000000 11 C 3.796993 3.895462 5.366903 4.647154 2.797229 12 H 2.158740 5.551639 4.307332 4.986631 4.637867 13 H 1.088451 5.911381 2.483894 4.308374 5.364034 14 H 4.503485 3.932290 5.956791 4.984268 2.864827 15 H 4.062457 4.980462 5.907166 5.554170 3.888437 16 H 4.867211 1.766062 5.427007 3.551060 1.102066 17 O 4.600026 3.659427 5.894373 4.857300 2.674827 18 S 4.937348 2.456310 5.617647 4.048485 1.852712 19 O 4.771992 2.902843 5.145806 3.816739 2.645887 11 12 13 14 15 11 C 0.000000 12 H 2.757265 0.000000 13 H 4.676559 2.485895 0.000000 14 H 1.107001 3.503858 5.407793 0.000000 15 H 1.107655 2.460714 4.752500 1.805177 0.000000 16 H 2.807163 4.937211 5.944216 2.439886 3.898053 17 O 1.441113 3.821764 5.508081 2.061561 2.006528 18 S 2.736305 4.870376 5.940662 3.143302 3.579263 19 O 3.642856 5.092616 5.678251 4.314041 4.341924 16 17 18 19 16 H 0.000000 17 O 2.895612 0.000000 18 S 2.453173 1.684103 0.000000 19 O 3.575479 2.665338 1.457136 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8412322 0.8484231 0.7014128 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.3157114971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000556 -0.000124 -0.000089 Rot= 1.000000 0.000151 -0.000076 0.000032 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) = -0.732331467667E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=1.29D-02 Max=7.70D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.60D-03 Max=5.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.40D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.06D-05 Max=5.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.82D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.85D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.49D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001397087 0.000164111 0.001381234 2 6 -0.000559853 -0.000273635 -0.000195935 3 6 -0.000005617 -0.000666274 -0.001188792 4 6 0.000372572 -0.000793045 -0.001731556 5 6 -0.000183401 -0.000537362 -0.000640386 6 6 -0.001266791 0.000175307 0.001311903 7 1 -0.000037990 -0.000060436 -0.000050483 8 1 -0.000162376 0.000065053 0.000235902 9 1 -0.000047367 -0.000024454 -0.000020926 10 6 -0.000320212 -0.000628809 -0.000334442 11 6 0.000105901 -0.000346855 -0.001766647 12 1 0.000001915 -0.000058923 -0.000089060 13 1 -0.000143886 0.000055197 0.000244445 14 1 -0.000157372 0.000087977 -0.000199939 15 1 0.000038562 -0.000138627 -0.000258138 16 1 -0.000117925 -0.000086448 0.000002581 17 8 0.002118104 0.000259885 0.001504468 18 16 0.002007484 -0.000211710 0.002682441 19 8 -0.000244659 0.003019048 -0.000886669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019048 RMS 0.000901359 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 15 Maximum DWI gradient std dev = 0.008171987 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26554 NET REACTION COORDINATE UP TO THIS POINT = 6.63395 # 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 -2.648095 -1.126909 -0.140704 2 6 0 -1.477168 -1.400690 0.568920 3 6 0 -0.514065 -0.395688 0.734437 4 6 0 -0.747476 0.890634 0.204021 5 6 0 -1.943088 1.168526 -0.466893 6 6 0 -2.885579 0.154733 -0.651725 7 1 0 0.952290 -1.721365 1.630978 8 1 0 -3.378237 -1.918739 -0.304784 9 1 0 -1.298110 -2.399337 0.962262 10 6 0 0.825068 -0.674255 1.310723 11 6 0 0.373256 1.881756 0.255518 12 1 0 -2.125539 2.163140 -0.870915 13 1 0 -3.800337 0.357455 -1.205654 14 1 0 0.618006 2.196323 1.288523 15 1 0 0.199864 2.781115 -0.367692 16 1 0 1.056541 -0.048738 2.188213 17 8 0 1.571006 1.317954 -0.312575 18 16 0 2.009120 -0.288062 -0.059168 19 8 0 1.667924 -1.204684 -1.139559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396278 0.000000 3 C 2.419636 1.401782 0.000000 4 C 2.793146 2.432235 1.410832 0.000000 5 C 2.423315 2.809068 2.435584 1.398870 0.000000 6 C 1.400053 2.427537 2.801516 2.417713 1.396506 7 H 4.056477 2.670780 2.170577 3.427529 4.597364 8 H 1.089507 2.155412 3.406340 3.882314 3.408392 9 H 2.158255 1.088153 2.163618 3.420824 3.897195 10 C 3.791358 2.525524 1.484245 2.479226 3.770736 11 C 4.282245 3.781103 2.490673 1.497002 2.529036 12 H 3.410381 3.897998 3.423683 2.161901 1.088934 13 H 2.159888 3.411349 3.889828 3.404618 2.157077 14 H 4.873805 4.224463 2.882207 2.178419 3.270635 15 H 4.840976 4.601866 3.437508 2.190486 2.683752 16 H 4.506732 3.296903 2.168096 2.841464 4.186776 17 O 4.879314 4.178447 2.894879 2.413469 3.520653 18 S 4.732860 3.713036 2.647235 3.009554 4.231766 19 O 4.430776 3.584539 2.987877 3.468389 4.373102 6 7 8 9 10 6 C 0.000000 7 H 4.843524 0.000000 8 H 2.159251 4.747589 0.000000 9 H 3.412959 2.443590 2.482601 0.000000 10 C 4.278706 1.102356 4.671871 2.757757 0.000000 11 C 3.798118 3.899956 5.369488 4.649808 2.801925 12 H 2.158565 5.551746 4.307144 4.986118 4.638581 13 H 1.088446 5.912313 2.484108 4.308236 5.365720 14 H 4.495304 3.946809 5.953346 4.989794 2.878121 15 H 4.061836 4.983288 5.907232 5.554259 3.891984 16 H 4.862814 1.766087 5.420258 3.545794 1.102198 17 O 4.618360 3.660283 5.913649 4.865726 2.675895 18 S 4.950280 2.455166 5.634097 4.054451 1.851411 19 O 4.777069 2.907742 5.164346 3.826514 2.644928 11 12 13 14 15 11 C 0.000000 12 H 2.755359 0.000000 13 H 4.677328 2.485457 0.000000 14 H 1.107228 3.491606 5.396676 0.000000 15 H 1.107837 2.458175 4.751623 1.805512 0.000000 16 H 2.815847 4.937236 5.939074 2.458059 3.908275 17 O 1.440558 3.832822 5.529148 2.059916 2.005968 18 S 2.735542 4.874703 5.956586 3.150181 3.576094 19 O 3.626088 5.079839 5.687401 4.308684 4.317126 16 17 18 19 16 H 0.000000 17 O 2.895939 0.000000 18 S 2.452632 1.683879 0.000000 19 O 3.575481 2.656501 1.457345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8492258 0.8455697 0.6994484 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2668323302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000569 -0.000109 -0.000098 Rot= 1.000000 0.000170 -0.000076 0.000031 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) = -0.736883719304E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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=1.29D-02 Max=7.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=5.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=7.35D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.04D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.81D-06 Max=7.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.80D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.46D-08 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.46D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.89D-09 Max=6.01D-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 -0.001279202 0.000169142 0.001312001 2 6 -0.000560207 -0.000195758 -0.000077820 3 6 -0.000043765 -0.000567239 -0.001051710 4 6 0.000293428 -0.000695274 -0.001563675 5 6 -0.000197549 -0.000495347 -0.000619675 6 6 -0.001130751 0.000154888 0.001158279 7 1 -0.000036055 -0.000052916 -0.000047731 8 1 -0.000144668 0.000063425 0.000222167 9 1 -0.000048991 -0.000015551 -0.000003765 10 6 -0.000300660 -0.000560526 -0.000371903 11 6 0.000058786 -0.000292612 -0.001589499 12 1 -0.000001115 -0.000056370 -0.000086988 13 1 -0.000124219 0.000047545 0.000214693 14 1 -0.000155581 0.000083505 -0.000196590 15 1 0.000041664 -0.000137797 -0.000235247 16 1 -0.000099469 -0.000073095 -0.000007062 17 8 0.001902060 0.000256863 0.001658320 18 16 0.001743505 -0.000243203 0.002163902 19 8 0.000082786 0.002610322 -0.000877699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610322 RMS 0.000803340 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000017 at pt 75 Maximum DWI gradient std dev = 0.009781820 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26556 NET REACTION COORDINATE UP TO THIS POINT = 6.89951 # 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 -2.657453 -1.125561 -0.131107 2 6 0 -1.481269 -1.402061 0.568849 3 6 0 -0.514388 -0.399529 0.726971 4 6 0 -0.745420 0.885660 0.192825 5 6 0 -1.944371 1.165260 -0.471457 6 6 0 -2.893826 0.155598 -0.643537 7 1 0 0.949068 -1.726070 1.626767 8 1 0 -3.392529 -1.914645 -0.285989 9 1 0 -1.302562 -2.400574 0.962692 10 6 0 0.822865 -0.678381 1.307765 11 6 0 0.373163 1.879646 0.244068 12 1 0 -2.125488 2.158840 -0.878693 13 1 0 -3.813092 0.361282 -1.188833 14 1 0 0.604782 2.205504 1.276850 15 1 0 0.201925 2.772132 -0.389832 16 1 0 1.048558 -0.054471 2.188100 17 8 0 1.581585 1.319174 -0.303117 18 16 0 2.013804 -0.288627 -0.053503 19 8 0 1.669040 -1.191167 -1.144774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396352 0.000000 3 C 2.419947 1.401760 0.000000 4 C 2.793888 2.432393 1.410814 0.000000 5 C 2.423258 2.808529 2.435086 1.398904 0.000000 6 C 1.399937 2.427241 2.801461 2.418293 1.396601 7 H 4.056812 2.670339 2.170495 3.427624 4.597208 8 H 1.089486 2.155552 3.406664 3.883060 3.408427 9 H 2.158190 1.088153 2.163553 3.420882 3.896649 10 C 3.792484 2.525618 1.484361 2.479684 3.771238 11 C 4.284467 3.783386 2.493107 1.497285 2.528495 12 H 3.410155 3.897488 3.423310 2.161880 1.088965 13 H 2.159858 3.411191 3.889805 3.405080 2.157111 14 H 4.870371 4.226985 2.888097 2.177187 3.261421 15 H 4.840969 4.601749 3.437992 2.189915 2.682403 16 H 4.501163 3.292112 2.167202 2.843118 4.185524 17 O 4.896504 4.188857 2.899677 2.418438 3.533326 18 S 4.746275 3.720564 2.648244 3.008811 4.237408 19 O 4.444138 3.592413 2.982864 3.454273 4.366102 6 7 8 9 10 6 C 0.000000 7 H 4.843841 0.000000 8 H 2.159271 4.748016 0.000000 9 H 3.412639 2.442497 2.482598 0.000000 10 C 4.279824 1.102426 4.673109 2.757257 0.000000 11 C 3.799132 3.904448 5.371969 4.652393 2.806632 12 H 2.158383 5.551823 4.306968 4.985595 4.639311 13 H 1.088441 5.912936 2.484320 4.308093 5.367123 14 H 4.486676 3.962101 5.949503 4.995259 2.892284 15 H 4.061316 4.985851 5.907348 5.554249 3.895310 16 H 4.858466 1.766136 5.413374 3.540281 1.102357 17 O 4.636712 3.660333 5.932932 4.874126 2.675971 18 S 4.962894 2.454224 5.650347 4.060943 1.850215 19 O 4.783802 2.913061 5.184632 3.838554 2.644601 11 12 13 14 15 11 C 0.000000 12 H 2.753506 0.000000 13 H 4.677967 2.485037 0.000000 14 H 1.107461 3.478925 5.385013 0.000000 15 H 1.108008 2.456005 4.750891 1.805876 0.000000 16 H 2.824222 4.937461 5.933984 2.476852 3.918189 17 O 1.440078 3.844309 5.550189 2.058159 2.005510 18 S 2.735263 4.879013 5.971941 3.158460 3.572712 19 O 3.610828 5.068707 5.697878 4.305146 4.293030 16 17 18 19 16 H 0.000000 17 O 2.894336 0.000000 18 S 2.451798 1.683492 0.000000 19 O 3.575630 2.649122 1.457503 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8569406 0.8425736 0.6973785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2047545425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000578 -0.000101 -0.000110 Rot= 1.000000 0.000186 -0.000076 0.000031 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) = -0.740997680763E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-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=1.29D-02 Max=7.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.53D-03 Max=5.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=5.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.82D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.82D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.37D-08 Max=1.40D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.43D-08 Max=2.79D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.84D-09 Max=6.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001169568 0.000175803 0.001239914 2 6 -0.000555554 -0.000129959 0.000022033 3 6 -0.000070965 -0.000487950 -0.000929578 4 6 0.000232210 -0.000612963 -0.001404406 5 6 -0.000199689 -0.000455443 -0.000592872 6 6 -0.001000780 0.000138726 0.001013268 7 1 -0.000033724 -0.000048900 -0.000048926 8 1 -0.000128695 0.000062532 0.000208427 9 1 -0.000050270 -0.000007900 0.000010758 10 6 -0.000276792 -0.000520225 -0.000402485 11 6 0.000024816 -0.000246522 -0.001431199 12 1 -0.000002748 -0.000053545 -0.000083685 13 1 -0.000106621 0.000041231 0.000186222 14 1 -0.000150659 0.000077859 -0.000194083 15 1 0.000043912 -0.000136754 -0.000212560 16 1 -0.000083606 -0.000066420 -0.000013195 17 8 0.001680629 0.000254241 0.001735257 18 16 0.001523622 -0.000236821 0.001740612 19 8 0.000324481 0.002253009 -0.000843503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002253009 RMS 0.000719540 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 74 Maximum DWI gradient std dev = 0.011613982 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 7.16510 # 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 -2.666890 -1.124017 -0.121124 2 6 0 -1.485760 -1.403088 0.569512 3 6 0 -0.514912 -0.403169 0.719705 4 6 0 -0.743623 0.880801 0.181746 5 6 0 -1.945752 1.161972 -0.476251 6 6 0 -2.901890 0.156442 -0.635668 7 1 0 0.945752 -1.730975 1.621912 8 1 0 -3.406855 -1.910293 -0.266588 9 1 0 -1.307626 -2.401274 0.964446 10 6 0 0.820650 -0.682669 1.304300 11 6 0 0.372767 1.877653 0.232688 12 1 0 -2.125510 2.154419 -0.886919 13 1 0 -3.825304 0.364903 -1.172830 14 1 0 0.590753 2.215293 1.264902 15 1 0 0.204157 2.762785 -0.412409 16 1 0 1.041139 -0.060443 2.187364 17 8 0 1.591953 1.320468 -0.292439 18 16 0 2.018338 -0.289206 -0.048452 19 8 0 1.671562 -1.178292 -1.150238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396398 0.000000 3 C 2.420253 1.401763 0.000000 4 C 2.794635 2.432546 1.410776 0.000000 5 C 2.423201 2.807979 2.434600 1.398975 0.000000 6 C 1.399842 2.426936 2.801404 2.418880 1.396676 7 H 4.056816 2.669701 2.170388 3.427745 4.596980 8 H 1.089466 2.155673 3.406982 3.883814 3.408459 9 H 2.158111 1.088154 2.163496 3.420926 3.896092 10 C 3.793357 2.525558 1.484452 2.480225 3.771742 11 C 4.286574 3.785608 2.495457 1.497543 2.527909 12 H 3.409938 3.896963 3.422940 2.161887 1.088996 13 H 2.159836 3.411013 3.889770 3.405552 2.157141 14 H 4.866652 4.229439 2.894146 2.175926 3.251916 15 H 4.840969 4.601574 3.438314 2.189330 2.681191 16 H 4.495530 3.287150 2.166283 2.844964 4.184574 17 O 4.913512 4.199170 2.904176 2.423442 3.546020 18 S 4.759575 3.728447 2.649605 3.008378 4.242987 19 O 4.459169 3.602327 2.979627 3.441971 4.360741 6 7 8 9 10 6 C 0.000000 7 H 4.843899 0.000000 8 H 2.159306 4.748028 0.000000 9 H 3.412324 2.441163 2.482592 0.000000 10 C 4.280758 1.102485 4.674028 2.756567 0.000000 11 C 3.799998 3.909021 5.374323 4.654933 2.811440 12 H 2.158195 5.551861 4.306801 4.985060 4.640082 13 H 1.088435 5.913227 2.484530 4.307944 5.368283 14 H 4.477677 3.978255 5.945317 5.000681 2.907334 15 H 4.060836 4.988216 5.907480 5.554162 3.898500 16 H 4.854280 1.766214 5.406336 3.534363 1.102535 17 O 4.654824 3.659729 5.952021 4.882487 2.675265 18 S 4.975146 2.453416 5.666412 4.068025 1.849110 19 O 4.791948 2.918403 5.206437 3.852679 2.644703 11 12 13 14 15 11 C 0.000000 12 H 2.751637 0.000000 13 H 4.678428 2.484635 0.000000 14 H 1.107693 3.465851 5.372898 0.000000 15 H 1.108169 2.454101 4.750224 1.806260 0.000000 16 H 2.832613 4.938066 5.929088 2.496550 3.928101 17 O 1.439662 3.855957 5.570894 2.056312 2.005155 18 S 2.735365 4.883217 5.986671 3.167872 3.569085 19 O 3.596964 5.059057 5.709422 4.303193 4.269632 16 17 18 19 16 H 0.000000 17 O 2.891320 0.000000 18 S 2.450739 1.682970 0.000000 19 O 3.575837 2.643097 1.457622 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8643655 0.8394747 0.6952307 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.1314606148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000581 -0.000099 -0.000124 Rot= 1.000000 0.000198 -0.000075 0.000032 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) = -0.744725476565E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-02 Max=7.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=5.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.99D-04 Max=7.39D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.99D-05 Max=5.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=2.22D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.78D-06 Max=7.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.80D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.29D-08 Max=1.39D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.40D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.80D-09 Max=6.12D-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 -0.001067768 0.000182969 0.001164690 2 6 -0.000545588 -0.000076292 0.000102454 3 6 -0.000090217 -0.000425479 -0.000819182 4 6 0.000185473 -0.000544303 -0.001254207 5 6 -0.000192287 -0.000418304 -0.000561935 6 6 -0.000879650 0.000126474 0.000880097 7 1 -0.000031037 -0.000046830 -0.000051786 8 1 -0.000114257 0.000062067 0.000194526 9 1 -0.000050989 -0.000001528 0.000022246 10 6 -0.000251158 -0.000496042 -0.000422659 11 6 0.000002744 -0.000209676 -0.001289402 12 1 -0.000003140 -0.000050672 -0.000079662 13 1 -0.000091122 0.000036168 0.000159921 14 1 -0.000143051 0.000071125 -0.000191586 15 1 0.000045403 -0.000135297 -0.000190325 16 1 -0.000070183 -0.000063679 -0.000016710 17 8 0.001462090 0.000248506 0.001746133 18 16 0.001339577 -0.000207837 0.001401743 19 8 0.000495159 0.001948629 -0.000794358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001948629 RMS 0.000646917 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 73 Maximum DWI gradient std dev = 0.013621062 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 7.43071 # 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 -2.676377 -1.122258 -0.110817 2 6 0 -1.490622 -1.403788 0.570882 3 6 0 -0.515611 -0.406659 0.712668 4 6 0 -0.742044 0.876029 0.170854 5 6 0 -1.947166 1.158670 -0.481235 6 6 0 -2.909721 0.157290 -0.628163 7 1 0 0.942391 -1.736236 1.616240 8 1 0 -3.421190 -1.905639 -0.246691 9 1 0 -1.313304 -2.401470 0.967464 10 6 0 0.818450 -0.687211 1.300358 11 6 0 0.372117 1.875741 0.221386 12 1 0 -2.125509 2.149897 -0.895529 13 1 0 -3.836905 0.368364 -1.157744 14 1 0 0.576144 2.225570 1.252642 15 1 0 0.206537 2.753086 -0.435290 16 1 0 1.034261 -0.066916 2.186170 17 8 0 1.601971 1.321817 -0.280806 18 16 0 2.022744 -0.289739 -0.043937 19 8 0 1.675324 -1.166000 -1.155866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396420 0.000000 3 C 2.420562 1.401790 0.000000 4 C 2.795377 2.432685 1.410717 0.000000 5 C 2.423137 2.807414 2.434134 1.399080 0.000000 6 C 1.399764 2.426626 2.801362 2.419470 1.396733 7 H 4.056498 2.668866 2.170250 3.427884 4.596675 8 H 1.089447 2.155776 3.407301 3.884565 3.408482 9 H 2.158018 1.088158 2.163448 3.420953 3.895524 10 C 3.794009 2.525358 1.484523 2.480855 3.772265 11 C 4.288552 3.787777 2.497753 1.497776 2.527240 12 H 3.409726 3.896424 3.422579 2.161918 1.089026 13 H 2.159823 3.410823 3.889742 3.406033 2.157165 14 H 4.862702 4.231850 2.900367 2.174660 3.242175 15 H 4.840947 4.601340 3.438501 2.188735 2.680058 16 H 4.489847 3.281983 2.165349 2.847086 4.184019 17 O 4.930179 4.209327 2.908397 2.428401 3.558534 18 S 4.772767 3.736690 2.651296 3.008190 4.248448 19 O 4.475639 3.614058 2.977955 3.431288 4.356793 6 7 8 9 10 6 C 0.000000 7 H 4.843712 0.000000 8 H 2.159351 4.747635 0.000000 9 H 3.412012 2.439591 2.482580 0.000000 10 C 4.281546 1.102540 4.674663 2.755699 0.000000 11 C 3.800693 3.913720 5.376533 4.657447 2.816402 12 H 2.157999 5.551848 4.306641 4.984512 4.640905 13 H 1.088429 5.913205 2.484739 4.307789 5.369249 14 H 4.468385 3.995278 5.940839 5.006080 2.923232 15 H 4.060347 4.990417 5.907596 5.554015 3.901610 16 H 4.850333 1.766320 5.399144 3.527952 1.102725 17 O 4.672488 3.658622 5.970744 4.890795 2.673982 18 S 4.987020 2.452693 5.682311 4.075727 1.848090 19 O 4.801271 2.923514 5.229543 3.868697 2.645091 11 12 13 14 15 11 C 0.000000 12 H 2.749690 0.000000 13 H 4.678680 2.484249 0.000000 14 H 1.107924 3.452433 5.360427 0.000000 15 H 1.108320 2.452365 4.749554 1.806653 0.000000 16 H 2.841255 4.939157 5.924482 2.517308 3.938222 17 O 1.439296 3.867520 5.591017 2.054399 2.004902 18 S 2.735740 4.887233 6.000763 3.178136 3.565187 19 O 3.584322 5.050671 5.721795 4.302540 4.246858 16 17 18 19 16 H 0.000000 17 O 2.887360 0.000000 18 S 2.449515 1.682341 0.000000 19 O 3.576053 2.638246 1.457711 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715113 0.8363059 0.6930315 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0490309087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000580 -0.000102 -0.000139 Rot= 1.000000 0.000206 -0.000074 0.000034 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748107652821E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=7.54D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.47D-03 Max=5.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.96D-04 Max=7.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=5.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.76D-06 Max=7.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.85D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.22D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.38D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.76D-09 Max=6.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972652 0.000189424 0.001086845 2 6 -0.000530100 -0.000033814 0.000163850 3 6 -0.000103336 -0.000376192 -0.000719031 4 6 0.000150033 -0.000486792 -0.001113819 5 6 -0.000178577 -0.000383891 -0.000528019 6 6 -0.000768590 0.000117391 0.000760362 7 1 -0.000028158 -0.000045569 -0.000054862 8 1 -0.000101094 0.000061756 0.000180472 9 1 -0.000050991 0.000003646 0.000030724 10 6 -0.000225546 -0.000479716 -0.000431470 11 6 -0.000009555 -0.000181276 -0.001161904 12 1 -0.000002661 -0.000047849 -0.000075152 13 1 -0.000077578 0.000032135 0.000136280 14 1 -0.000133401 0.000063571 -0.000188569 15 1 0.000046241 -0.000133259 -0.000168819 16 1 -0.000058963 -0.000062982 -0.000018412 17 8 0.001252913 0.000238435 0.001704145 18 16 0.001183266 -0.000168813 0.001134811 19 8 0.000608749 0.001693794 -0.000737433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704145 RMS 0.000582884 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000033 at pt 73 Maximum DWI gradient std dev = 0.015766821 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.69635 # 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 -2.685890 -1.120270 -0.100244 2 6 0 -1.495829 -1.404189 0.572910 3 6 0 -0.516464 -0.410046 0.705882 4 6 0 -0.740645 0.871312 0.160202 5 6 0 -1.948560 1.155356 -0.486374 6 6 0 -2.917290 0.158163 -0.621038 7 1 0 0.939023 -1.741949 1.609671 8 1 0 -3.435512 -1.900656 -0.226404 9 1 0 -1.319571 -2.401206 0.971647 10 6 0 0.816285 -0.692065 1.295986 11 6 0 0.371264 1.873874 0.210160 12 1 0 -2.125405 2.145289 -0.904467 13 1 0 -3.847873 0.371712 -1.143607 14 1 0 0.561160 2.236215 1.240036 15 1 0 0.209050 2.743042 -0.458365 16 1 0 1.027879 -0.074061 2.184658 17 8 0 1.611541 1.323193 -0.268472 18 16 0 2.027044 -0.290188 -0.039869 19 8 0 1.680164 -1.154194 -1.161601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396421 0.000000 3 C 2.420881 1.401841 0.000000 4 C 2.796106 2.432804 1.410639 0.000000 5 C 2.423061 2.806834 2.433692 1.399214 0.000000 6 C 1.399702 2.426316 2.801347 2.420062 1.396769 7 H 4.055895 2.667857 2.170079 3.428028 4.596294 8 H 1.089428 2.155865 3.407626 3.885303 3.408492 9 H 2.157909 1.088164 2.163407 3.420961 3.894943 10 C 3.794476 2.525041 1.484581 2.481570 3.772816 11 C 4.290389 3.789897 2.500018 1.497988 2.526462 12 H 3.409515 3.895870 3.422229 2.161966 1.089056 13 H 2.159820 3.410626 3.889735 3.406521 2.157184 14 H 4.858567 4.234241 2.906766 2.173407 3.232251 15 H 4.840879 4.601051 3.438576 2.188131 2.678958 16 H 4.484129 3.276595 2.164408 2.849532 4.183906 17 O 4.946385 4.219275 2.912368 2.433256 3.570710 18 S 4.785857 3.745281 2.653289 3.008191 4.253750 19 O 4.493334 3.627390 2.977654 3.422010 4.354031 6 7 8 9 10 6 C 0.000000 7 H 4.843309 0.000000 8 H 2.159404 4.746885 0.000000 9 H 3.411703 2.437815 2.482556 0.000000 10 C 4.282226 1.102596 4.675056 2.754676 0.000000 11 C 3.801202 3.918566 5.378588 4.659946 2.821544 12 H 2.157795 5.551777 4.306486 4.983953 4.641779 13 H 1.088424 5.912908 2.484947 4.307631 5.370067 14 H 4.458868 4.013128 5.936121 5.011472 2.939905 15 H 4.059810 4.992472 5.907671 5.553819 3.904670 16 H 4.846671 1.766452 5.391802 3.521011 1.102923 17 O 4.689553 3.657157 5.988966 4.899026 2.672308 18 S 4.998521 2.452016 5.698063 4.084041 1.847147 19 O 4.811556 2.928257 5.253755 3.886412 2.645673 11 12 13 14 15 11 C 0.000000 12 H 2.747620 0.000000 13 H 4.678706 2.483879 0.000000 14 H 1.108150 3.438720 5.347682 0.000000 15 H 1.108464 2.450714 4.748830 1.807048 0.000000 16 H 2.850305 4.940791 5.920222 2.539195 3.948686 17 O 1.438966 3.878801 5.610381 2.052439 2.004747 18 S 2.736290 4.891003 6.014233 3.188994 3.561001 19 O 3.572694 5.043318 5.734798 4.302895 4.224591 16 17 18 19 16 H 0.000000 17 O 2.882851 0.000000 18 S 2.448175 1.681636 0.000000 19 O 3.576257 2.634357 1.457778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784027 0.8330941 0.6908040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.9594576174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000576 -0.000108 -0.000155 Rot= 1.000000 0.000212 -0.000073 0.000036 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751175723943E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.29D-02 Max=7.49D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=5.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.92D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.92D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.74D-06 Max=7.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.16D-08 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.36D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.72D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883116 0.000194199 0.001007075 2 6 -0.000508989 -0.000001029 0.000207676 3 6 -0.000111620 -0.000336664 -0.000628340 4 6 0.000122995 -0.000437673 -0.000983872 5 6 -0.000161554 -0.000351827 -0.000491756 6 6 -0.000668031 0.000110398 0.000654480 7 1 -0.000025266 -0.000044357 -0.000057339 8 1 -0.000088959 0.000061360 0.000166338 9 1 -0.000050188 0.000007753 0.000036436 10 6 -0.000201056 -0.000465810 -0.000429660 11 6 -0.000014395 -0.000159632 -0.001046821 12 1 -0.000001720 -0.000045099 -0.000070260 13 1 -0.000065790 0.000028876 0.000115481 14 1 -0.000122403 0.000055528 -0.000184818 15 1 0.000046541 -0.000130598 -0.000148279 16 1 -0.000049655 -0.000063099 -0.000018963 17 8 0.001057882 0.000224315 0.001623124 18 16 0.001047954 -0.000128592 0.000926636 19 8 0.000677368 0.001481952 -0.000677137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623124 RMS 0.000525442 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 73 Maximum DWI gradient std dev = 0.018040262 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.96201 # 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 -2.695405 -1.118048 -0.089460 2 6 0 -1.501346 -1.404320 0.575536 3 6 0 -0.517452 -0.413371 0.699356 4 6 0 -0.739391 0.866625 0.149819 5 6 0 -1.949898 1.152031 -0.491631 6 6 0 -2.924586 0.159081 -0.614288 7 1 0 0.935676 -1.748164 1.602186 8 1 0 -3.449799 -1.895326 -0.205825 9 1 0 -1.326384 -2.400529 0.976873 10 6 0 0.814163 -0.697263 1.291239 11 6 0 0.370259 1.872013 0.198993 12 1 0 -2.125146 2.140603 -0.913678 13 1 0 -3.858218 0.374991 -1.130399 14 1 0 0.545974 2.247127 1.227050 15 1 0 0.211689 2.732651 -0.481560 16 1 0 1.021942 -0.081977 2.182942 17 8 0 1.620596 1.324566 -0.255658 18 16 0 2.031254 -0.290532 -0.036159 19 8 0 1.685937 -1.142767 -1.167404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396405 0.000000 3 C 2.421214 1.401912 0.000000 4 C 2.796814 2.432899 1.410545 0.000000 5 C 2.422970 2.806239 2.433277 1.399372 0.000000 6 C 1.399652 2.426008 2.801367 2.420652 1.396787 7 H 4.055054 2.666705 2.169875 3.428169 4.595840 8 H 1.089409 2.155940 3.407961 3.886022 3.408486 9 H 2.157787 1.088171 2.163374 3.420946 3.894350 10 C 3.794794 2.524628 1.484628 2.482360 3.773400 11 C 4.292082 3.791972 2.502274 1.498181 2.525562 12 H 3.409302 3.895301 3.421892 2.162028 1.089087 13 H 2.159828 3.410427 3.889760 3.407014 2.157197 14 H 4.854291 4.236632 2.913346 2.172182 3.222185 15 H 4.840746 4.600704 3.438556 2.187521 2.677858 16 H 4.478384 3.270983 2.163466 2.852320 4.184250 17 O 4.962041 4.228974 2.916115 2.437962 3.582440 18 S 4.798846 3.754192 2.655555 3.008334 4.258875 19 O 4.512065 3.642119 2.978546 3.413935 4.352249 6 7 8 9 10 6 C 0.000000 7 H 4.842723 0.000000 8 H 2.159463 4.745835 0.000000 9 H 3.411400 2.435881 2.482517 0.000000 10 C 4.282827 1.102655 4.675246 2.753523 0.000000 11 C 3.801522 3.923561 5.380480 4.662437 2.826877 12 H 2.157585 5.551641 4.306331 4.983382 4.642702 13 H 1.088419 5.912380 2.485153 4.307470 5.370773 14 H 4.449186 4.031742 5.931210 5.016874 2.957275 15 H 4.059200 4.994383 5.907682 5.553579 3.907697 16 H 4.843314 1.766607 5.384321 3.513535 1.103124 17 O 4.705917 3.655457 6.006587 4.907154 2.670396 18 S 5.009664 2.451358 5.713675 4.092928 1.846273 19 O 4.822621 2.932580 5.278898 3.905633 2.646392 11 12 13 14 15 11 C 0.000000 12 H 2.745400 0.000000 13 H 4.678501 2.483524 0.000000 14 H 1.108372 3.424755 5.334732 0.000000 15 H 1.108600 2.449091 4.748020 1.807437 0.000000 16 H 2.859864 4.942983 5.916335 2.562225 3.959572 17 O 1.438662 3.889664 5.628878 2.050452 2.004683 18 S 2.736933 4.894499 6.027119 3.200229 3.556520 19 O 3.561875 5.036790 5.748271 4.303987 4.202697 16 17 18 19 16 H 0.000000 17 O 2.878110 0.000000 18 S 2.446756 1.680881 0.000000 19 O 3.576449 2.631214 1.457828 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8850702 0.8298604 0.6885672 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.8645197997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000569 -0.000117 -0.000170 Rot= 1.000000 0.000216 -0.000072 0.000038 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.753954708729E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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=1.29D-02 Max=7.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.43D-03 Max=5.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.89D-04 Max=7.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.88D-05 Max=5.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.18D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.72D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.87D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.78D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.10D-08 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.33D-08 Max=2.81D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.68D-09 Max=6.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000798122 0.000196391 0.000926276 2 6 -0.000482699 0.000023594 0.000235787 3 6 -0.000115926 -0.000303753 -0.000546644 4 6 0.000102134 -0.000394648 -0.000864545 5 6 -0.000143879 -0.000321733 -0.000453651 6 6 -0.000577806 0.000104750 0.000562017 7 1 -0.000022495 -0.000042743 -0.000058839 8 1 -0.000077657 0.000060684 0.000152216 9 1 -0.000048562 0.000010931 0.000039729 10 6 -0.000178257 -0.000450961 -0.000418855 11 6 -0.000013904 -0.000142836 -0.000942636 12 1 -0.000000673 -0.000042408 -0.000065034 13 1 -0.000055561 0.000026157 0.000097487 14 1 -0.000110696 0.000047315 -0.000180378 15 1 0.000046435 -0.000127402 -0.000128866 16 1 -0.000041950 -0.000063266 -0.000018863 17 8 0.000880109 0.000207260 0.001516100 18 16 0.000928557 -0.000092501 0.000764569 19 8 0.000710952 0.001305168 -0.000615871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516100 RMS 0.000473159 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000040 at pt 73 Maximum DWI gradient std dev = 0.020469951 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 8.22767 # 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 -2.704899 -1.115594 -0.078517 2 6 0 -1.507132 -1.404209 0.578692 3 6 0 -0.518558 -0.416662 0.693091 4 6 0 -0.738257 0.861948 0.139723 5 6 0 -1.951161 1.148701 -0.496968 6 6 0 -2.931614 0.160056 -0.607889 7 1 0 0.932364 -1.754896 1.593807 8 1 0 -3.464020 -1.889648 -0.185045 9 1 0 -1.333682 -2.399488 0.983008 10 6 0 0.812088 -0.702812 1.286167 11 6 0 0.369145 1.870129 0.187861 12 1 0 -2.124707 2.135853 -0.923103 13 1 0 -3.867971 0.378238 -1.118065 14 1 0 0.530722 2.258234 1.213646 15 1 0 0.214457 2.721906 -0.504839 16 1 0 1.016398 -0.090706 2.181106 17 8 0 1.629102 1.325909 -0.242540 18 16 0 2.035386 -0.290769 -0.032727 19 8 0 1.692513 -1.131616 -1.173251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396377 0.000000 3 C 2.421564 1.402004 0.000000 4 C 2.797497 2.432968 1.410436 0.000000 5 C 2.422861 2.805630 2.432890 1.399550 0.000000 6 C 1.399614 2.425706 2.801427 2.421238 1.396786 7 H 4.054018 2.665442 2.169639 3.428295 4.595317 8 H 1.089391 2.156005 3.408307 3.886714 3.408461 9 H 2.157650 1.088180 2.163348 3.420910 3.893745 10 C 3.794990 2.524135 1.484668 2.483219 3.774019 11 C 4.293628 3.794002 2.504533 1.498360 2.524533 12 H 3.409085 3.894719 3.421569 2.162100 1.089119 13 H 2.159845 3.410229 3.889822 3.407509 2.157205 14 H 4.849912 4.239046 2.920109 2.170998 3.212010 15 H 4.840537 4.600297 3.438452 2.186907 2.676740 16 H 4.472621 3.265153 2.162527 2.855452 4.185047 17 O 4.977089 4.238388 2.919658 2.442493 3.593664 18 S 4.811730 3.763378 2.658062 3.008587 4.263820 19 O 4.531659 3.658051 2.980474 3.406882 4.351272 6 7 8 9 10 6 C 0.000000 7 H 4.841987 0.000000 8 H 2.159523 4.744541 0.000000 9 H 3.411100 2.433832 2.482464 0.000000 10 C 4.283374 1.102719 4.675269 2.752261 0.000000 11 C 3.801654 3.928703 5.382205 4.664923 2.832402 12 H 2.157368 5.551437 4.306176 4.982801 4.643669 13 H 1.088415 5.911660 2.485359 4.307306 5.371401 14 H 4.439382 4.051055 5.926148 5.022307 2.975268 15 H 4.058504 4.996144 5.907613 5.553296 3.910698 16 H 4.840265 1.766779 5.376710 3.505536 1.103327 17 O 4.721528 3.653624 6.023538 4.915144 2.668364 18 S 5.020473 2.450701 5.729144 4.102320 1.845460 19 O 4.834315 2.936480 5.304809 3.926169 2.647217 11 12 13 14 15 11 C 0.000000 12 H 2.743018 0.000000 13 H 4.678069 2.483182 0.000000 14 H 1.108588 3.410568 5.321631 0.000000 15 H 1.108731 2.447466 4.747109 1.807817 0.000000 16 H 2.869989 4.945728 5.912824 2.586384 3.970919 17 O 1.438372 3.900033 5.646453 2.048450 2.004702 18 S 2.737609 4.897718 6.039466 3.211678 3.551744 19 O 3.551676 5.030915 5.762090 4.305591 4.181035 16 17 18 19 16 H 0.000000 17 O 2.873372 0.000000 18 S 2.445285 1.680100 0.000000 19 O 3.576637 2.628625 1.457868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8915454 0.8266219 0.6863354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.7657326199 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000560 -0.000127 -0.000186 Rot= 1.000000 0.000219 -0.000070 0.000041 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756465212809E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-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=1.29D-02 Max=7.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.44D-03 Max=5.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.85D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.84D-05 Max=5.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.69D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.88D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.04D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.31D-08 Max=2.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.64D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000717176 0.000195656 0.000845146 2 6 -0.000451595 0.000041565 0.000250347 3 6 -0.000117008 -0.000275363 -0.000473511 4 6 0.000085558 -0.000355709 -0.000755882 5 6 -0.000127107 -0.000293142 -0.000414039 6 6 -0.000497550 0.000099536 0.000482131 7 1 -0.000019922 -0.000040505 -0.000059245 8 1 -0.000067062 0.000059588 0.000138212 9 1 -0.000046156 0.000013303 0.000040977 10 6 -0.000157322 -0.000433314 -0.000400965 11 6 -0.000009782 -0.000129133 -0.000848182 12 1 0.000000227 -0.000039741 -0.000059521 13 1 -0.000046709 0.000023802 0.000082132 14 1 -0.000098813 0.000039186 -0.000175477 15 1 0.000046060 -0.000123857 -0.000110648 16 1 -0.000035560 -0.000063037 -0.000018465 17 8 0.000721107 0.000188685 0.001394348 18 16 0.000821458 -0.000063058 0.000637473 19 8 0.000717351 0.001155538 -0.000554834 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394348 RMS 0.000425057 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000043 at pt 73 Maximum DWI gradient std dev = 0.023123122 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 8.49335 # 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 -2.714348 -1.112919 -0.067461 2 6 0 -1.513138 -1.403885 0.582303 3 6 0 -0.519765 -0.419937 0.687079 4 6 0 -0.737222 0.857274 0.129917 5 6 0 -1.952346 1.145371 -0.502346 6 6 0 -2.938386 0.161098 -0.601804 7 1 0 0.929093 -1.762130 1.584583 8 1 0 -3.478142 -1.883635 -0.164154 9 1 0 -1.341387 -2.398125 0.989911 10 6 0 0.810058 -0.708706 1.280820 11 6 0 0.367957 1.868199 0.176730 12 1 0 -2.124093 2.131053 -0.932673 13 1 0 -3.877180 0.381477 -1.106520 14 1 0 0.515500 2.269500 1.199777 15 1 0 0.217360 2.710788 -0.528204 16 1 0 1.011195 -0.100252 2.179211 17 8 0 1.637052 1.327199 -0.229249 18 16 0 2.039450 -0.290905 -0.029504 19 8 0 1.699775 -1.120654 -1.179117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396338 0.000000 3 C 2.421931 1.402113 0.000000 4 C 2.798150 2.433010 1.410313 0.000000 5 C 2.422735 2.805008 2.432531 1.399744 0.000000 6 C 1.399584 2.425410 2.801526 2.421818 1.396768 7 H 4.052824 2.664094 2.169374 3.428401 4.594728 8 H 1.089373 2.156061 3.408666 3.887377 3.408416 9 H 2.157502 1.088190 2.163330 3.420852 3.893131 10 C 3.795087 2.523576 1.484704 2.484139 3.774673 11 C 4.295032 3.795990 2.506805 1.498526 2.523377 12 H 3.408864 3.894125 3.421260 2.162181 1.089151 13 H 2.159871 3.410034 3.889922 3.408005 2.157208 14 H 4.845468 4.241509 2.927064 2.169860 3.201742 15 H 4.840241 4.599824 3.438271 2.186290 2.675598 16 H 4.466845 3.259115 2.161596 2.858920 4.186276 17 O 4.991496 4.247486 2.923013 2.446836 3.604362 18 S 4.824495 3.772786 2.660775 3.008926 4.268595 19 O 4.551958 3.675001 2.983295 3.400694 4.350963 6 7 8 9 10 6 C 0.000000 7 H 4.841125 0.000000 8 H 2.159585 4.743054 0.000000 9 H 3.410805 2.431708 2.482396 0.000000 10 C 4.283885 1.102788 4.675154 2.750905 0.000000 11 C 3.801607 3.933981 5.383766 4.667402 2.838117 12 H 2.157144 5.551162 4.306018 4.982210 4.644677 13 H 1.088411 5.910782 2.485562 4.307141 5.371973 14 H 4.429490 4.071016 5.920980 5.027802 2.993834 15 H 4.057718 4.997742 5.907452 5.552959 3.913668 16 H 4.837515 1.766964 5.368982 3.497041 1.103531 17 O 4.736373 3.651732 6.039777 4.922956 2.666297 18 S 5.030973 2.450035 5.744453 4.112134 1.844698 19 O 4.846516 2.939979 5.331333 3.947820 2.648128 11 12 13 14 15 11 C 0.000000 12 H 2.740471 0.000000 13 H 4.677420 2.482852 0.000000 14 H 1.108799 3.396169 5.308415 0.000000 15 H 1.108859 2.445832 4.746093 1.808187 0.000000 16 H 2.880709 4.948998 5.909679 2.611653 3.982740 17 O 1.438090 3.909885 5.663104 2.046442 2.004799 18 S 2.738275 4.900683 6.051328 3.223233 3.546671 19 O 3.541934 5.025565 5.776166 4.307526 4.159470 16 17 18 19 16 H 0.000000 17 O 2.868797 0.000000 18 S 2.443784 1.679310 0.000000 19 O 3.576832 2.626436 1.457900 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8978581 0.8233931 0.6841188 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.6643548605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000550 -0.000137 -0.000202 Rot= 1.000000 0.000220 -0.000069 0.000043 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758724924015E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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=1.29D-02 Max=8.16D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=6.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.82D-04 Max=7.42D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.67D-06 Max=7.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.62D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.00D-08 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.29D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639821 0.000191665 0.000764584 2 6 -0.000416611 0.000054045 0.000253376 3 6 -0.000115319 -0.000249732 -0.000408519 4 6 0.000072132 -0.000319626 -0.000657486 5 6 -0.000112420 -0.000265799 -0.000373417 6 6 -0.000426546 0.000094491 0.000413640 7 1 -0.000017578 -0.000037582 -0.000058587 8 1 -0.000057104 0.000057987 0.000124433 9 1 -0.000043059 0.000014965 0.000040544 10 6 -0.000138212 -0.000412067 -0.000377817 11 6 -0.000003292 -0.000117110 -0.000762560 12 1 0.000000830 -0.000037060 -0.000053776 13 1 -0.000039071 0.000021687 0.000069177 14 1 -0.000087145 0.000031305 -0.000170449 15 1 0.000045557 -0.000120220 -0.000093600 16 1 -0.000030236 -0.000062180 -0.000017998 17 8 0.000581040 0.000169913 0.001266871 18 16 0.000724189 -0.000040877 0.000536214 19 8 0.000702666 0.001026195 -0.000494629 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266871 RMS 0.000380484 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000046 at pt 72 Maximum DWI gradient std dev = 0.026120614 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 8.75904 # 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 -2.723724 -1.110039 -0.056339 2 6 0 -1.519313 -1.403371 0.586292 3 6 0 -0.521056 -0.423203 0.681303 4 6 0 -0.736273 0.852598 0.120396 5 6 0 -1.953463 1.142049 -0.507721 6 6 0 -2.944923 0.162211 -0.595992 7 1 0 0.925861 -1.769834 1.574575 8 1 0 -3.492121 -1.877314 -0.143236 9 1 0 -1.349413 -2.396483 0.997441 10 6 0 0.808073 -0.714925 1.275237 11 6 0 0.366725 1.866210 0.165555 12 1 0 -2.123333 2.126222 -0.942312 13 1 0 -3.885903 0.384730 -1.095665 14 1 0 0.500366 2.280924 1.185382 15 1 0 0.220416 2.699268 -0.551699 16 1 0 1.006292 -0.110587 2.177297 17 8 0 1.644457 1.328421 -0.215866 18 16 0 2.043450 -0.290952 -0.026435 19 8 0 1.707615 -1.109815 -1.184980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396290 0.000000 3 C 2.422314 1.402238 0.000000 4 C 2.798775 2.433025 1.410179 0.000000 5 C 2.422591 2.804374 2.432198 1.399952 0.000000 6 C 1.399562 2.425120 2.801664 2.422392 1.396734 7 H 4.051504 2.662682 2.169083 3.428481 4.594076 8 H 1.089355 2.156109 3.409036 3.888010 3.408353 9 H 2.157342 1.088201 2.163319 3.420772 3.892506 10 C 3.795103 2.522960 1.484737 2.485115 3.775365 11 C 4.296297 3.797936 2.509096 1.498683 2.522099 12 H 3.408636 3.893519 3.420963 2.162267 1.089183 13 H 2.159905 3.409843 3.890060 3.408500 2.157205 14 H 4.840998 4.244060 2.934230 2.168775 3.191381 15 H 4.839851 4.599274 3.438008 2.185670 2.674437 16 H 4.461060 3.252886 2.160675 2.862709 4.187908 17 O 5.005252 4.256241 2.926183 2.450990 3.614546 18 S 4.837122 3.782353 2.663659 3.009340 4.273224 19 O 4.572811 3.692783 2.986875 3.395241 4.351214 6 7 8 9 10 6 C 0.000000 7 H 4.840158 0.000000 8 H 2.159647 4.741413 0.000000 9 H 3.410513 2.429536 2.482313 0.000000 10 C 4.284372 1.102864 4.674921 2.749464 0.000000 11 C 3.801391 3.939389 5.385166 4.669873 2.844019 12 H 2.156916 5.550816 4.305856 4.981611 4.645727 13 H 1.088408 5.909772 2.485765 4.306973 5.372507 14 H 4.419531 4.091597 5.915752 5.033403 3.012951 15 H 4.056844 4.999157 5.907188 5.552555 3.916600 16 H 4.835044 1.767158 5.361149 3.488083 1.103733 17 O 4.750468 3.649828 6.055282 4.930546 2.664243 18 S 5.041192 2.449353 5.759578 4.122270 1.843980 19 O 4.859122 2.943112 5.358315 3.970378 2.649110 11 12 13 14 15 11 C 0.000000 12 H 2.737766 0.000000 13 H 4.676569 2.482531 0.000000 14 H 1.109007 3.381540 5.295100 0.000000 15 H 1.108984 2.444201 4.744980 1.808545 0.000000 16 H 2.892037 4.952759 5.906876 2.638026 3.995035 17 O 1.437811 3.919241 5.678862 2.044432 2.004969 18 S 2.738907 4.903431 6.062757 3.234835 3.541295 19 O 3.532514 5.020656 5.790430 4.309661 4.137864 16 17 18 19 16 H 0.000000 17 O 2.864477 0.000000 18 S 2.442267 1.678525 0.000000 19 O 3.577041 2.624531 1.457926 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9040343 0.8201865 0.6819245 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5614331332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000539 -0.000148 -0.000219 Rot= 1.000000 0.000221 -0.000068 0.000046 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760749619121E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.48D-03 Max=6.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.79D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.75D-05 Max=5.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.64D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.90D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.95D-08 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.27D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=6.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565974 0.000184499 0.000685343 2 6 -0.000378608 0.000062029 0.000246914 3 6 -0.000111314 -0.000225895 -0.000351132 4 6 0.000061015 -0.000285498 -0.000568870 5 6 -0.000100168 -0.000239494 -0.000332276 6 6 -0.000364023 0.000089338 0.000355282 7 1 -0.000015461 -0.000034021 -0.000056966 8 1 -0.000047765 0.000055843 0.000110990 9 1 -0.000039395 0.000015995 0.000038767 10 6 -0.000120777 -0.000387145 -0.000350978 11 6 0.000004742 -0.000105752 -0.000685049 12 1 0.000001078 -0.000034331 -0.000047881 13 1 -0.000032488 0.000019740 0.000058353 14 1 -0.000075952 0.000023733 -0.000165690 15 1 0.000045060 -0.000116784 -0.000077604 16 1 -0.000025773 -0.000060609 -0.000017589 17 8 0.000459012 0.000152030 0.001140278 18 16 0.000635105 -0.000025463 0.000453782 19 8 0.000671686 0.000911785 -0.000435675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140278 RMS 0.000339009 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 72 Maximum DWI gradient std dev = 0.029641305 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.02474 # 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 -2.732998 -1.106976 -0.045198 2 6 0 -1.525600 -1.402692 0.590578 3 6 0 -0.522413 -0.426462 0.675743 4 6 0 -0.735399 0.847926 0.111146 5 6 0 -1.954532 1.138749 -0.513048 6 6 0 -2.951248 0.163399 -0.590400 7 1 0 0.922667 -1.777964 1.563853 8 1 0 -3.505909 -1.870722 -0.122378 9 1 0 -1.357663 -2.394603 1.005450 10 6 0 0.806132 -0.721441 1.269457 11 6 0 0.365472 1.864156 0.154279 12 1 0 -2.122472 2.121382 -0.951932 13 1 0 -3.894201 0.388010 -1.085387 14 1 0 0.485352 2.292545 1.170379 15 1 0 0.223648 2.687298 -0.575408 16 1 0 1.001648 -0.121662 2.175387 17 8 0 1.651343 1.329561 -0.202432 18 16 0 2.047389 -0.290925 -0.023478 19 8 0 1.715929 -1.099054 -1.190817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396234 0.000000 3 C 2.422714 1.402378 0.000000 4 C 2.799373 2.433014 1.410034 0.000000 5 C 2.422431 2.803729 2.431887 1.400172 0.000000 6 C 1.399547 2.424834 2.801837 2.422959 1.396686 7 H 4.050081 2.661222 2.168768 3.428533 4.593365 8 H 1.089338 2.156150 3.409419 3.888613 3.408271 9 H 2.157172 1.088213 2.163314 3.420671 3.891871 10 C 3.795049 2.522292 1.484770 2.486145 3.776095 11 C 4.297433 3.799844 2.511413 1.498833 2.520706 12 H 3.408402 3.892903 3.420675 2.162359 1.089216 13 H 2.159947 3.409655 3.890231 3.408995 2.157197 14 H 4.836543 4.246749 2.941641 2.167748 3.180913 15 H 4.839359 4.598632 3.437657 2.185044 2.673268 16 H 4.455269 3.246482 2.159768 2.866797 4.189907 17 O 5.018354 4.264627 2.929168 2.454963 3.624256 18 S 4.849588 3.792010 2.666676 3.009820 4.277735 19 O 4.594068 3.711210 2.991087 3.390406 4.351945 6 7 8 9 10 6 C 0.000000 7 H 4.839102 0.000000 8 H 2.159709 4.739648 0.000000 9 H 3.410223 2.427336 2.482219 0.000000 10 C 4.284846 1.102946 4.674586 2.747941 0.000000 11 C 3.801020 3.944921 5.386413 4.672335 2.850108 12 H 2.156681 5.550400 4.305688 4.981004 4.646819 13 H 1.088404 5.908649 2.485966 4.306804 5.373016 14 H 4.409515 4.112798 5.910514 5.039172 3.032627 15 H 4.055891 5.000363 5.906808 5.552060 3.919479 16 H 4.832827 1.767357 5.353224 3.478701 1.103934 17 O 4.763853 3.647937 6.070047 4.937863 2.662226 18 S 5.051156 2.448653 5.774483 4.132617 1.843297 19 O 4.872046 2.945911 5.385595 3.993620 2.650146 11 12 13 14 15 11 C 0.000000 12 H 2.734910 0.000000 13 H 4.675531 2.482220 0.000000 14 H 1.109210 3.366637 5.281687 0.000000 15 H 1.109108 2.442603 4.743784 1.808893 0.000000 16 H 2.903975 4.956964 5.904384 2.665520 4.007794 17 O 1.437533 3.928156 5.693785 2.042421 2.005212 18 S 2.739492 4.906016 6.073804 3.246471 3.535601 19 O 3.523299 5.016134 5.804829 4.311904 4.116078 16 17 18 19 16 H 0.000000 17 O 2.860450 0.000000 18 S 2.440744 1.677752 0.000000 19 O 3.577265 2.622832 1.457950 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9100964 0.8170140 0.6797572 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.4578630758 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000527 -0.000157 -0.000236 Rot= 1.000000 0.000222 -0.000067 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762553859119E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.50D-03 Max=6.12D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.76D-04 Max=7.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.71D-05 Max=5.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.61D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.61D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.76D-07 Max=3.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.01D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.25D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=6.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000495682 0.000174377 0.000608198 2 6 -0.000338627 0.000066300 0.000232903 3 6 -0.000105373 -0.000203269 -0.000300730 4 6 0.000051716 -0.000252840 -0.000489378 5 6 -0.000090315 -0.000214150 -0.000291208 6 6 -0.000309118 0.000084047 0.000305749 7 1 -0.000013550 -0.000029934 -0.000054518 8 1 -0.000039056 0.000053160 0.000097994 9 1 -0.000035311 0.000016455 0.000035966 10 6 -0.000104864 -0.000358957 -0.000321717 11 6 0.000013852 -0.000094423 -0.000615011 12 1 0.000000982 -0.000031533 -0.000041936 13 1 -0.000026814 0.000017921 0.000049381 14 1 -0.000065370 0.000016430 -0.000161603 15 1 0.000044698 -0.000113856 -0.000062451 16 1 -0.000022009 -0.000058332 -0.000017293 17 8 0.000353403 0.000135826 0.001018975 18 16 0.000553162 -0.000015788 0.000385120 19 8 0.000628278 0.000808565 -0.000378442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018975 RMS 0.000300368 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.033956885 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 9.29044 # 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 -2.742135 -1.103759 -0.034085 2 6 0 -1.531940 -1.401874 0.595078 3 6 0 -0.523815 -0.429707 0.670372 4 6 0 -0.734592 0.843267 0.102155 5 6 0 -1.955579 1.135486 -0.518273 6 6 0 -2.957385 0.164662 -0.584974 7 1 0 0.919504 -1.786465 1.552494 8 1 0 -3.519453 -1.863908 -0.101667 9 1 0 -1.366034 -2.392527 1.013788 10 6 0 0.804234 -0.728219 1.263510 11 6 0 0.364219 1.862037 0.142833 12 1 0 -2.121567 2.116564 -0.961438 13 1 0 -3.902141 0.391329 -1.075563 14 1 0 0.470464 2.304435 1.154659 15 1 0 0.227091 2.674811 -0.599454 16 1 0 0.997232 -0.133414 2.173493 17 8 0 1.657744 1.330613 -0.188952 18 16 0 2.051265 -0.290844 -0.020599 19 8 0 1.724615 -1.088344 -1.196602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396170 0.000000 3 C 2.423128 1.402532 0.000000 4 C 2.799946 2.432981 1.409879 0.000000 5 C 2.422256 2.803073 2.431594 1.400404 0.000000 6 C 1.399537 2.424552 2.802040 2.423521 1.396625 7 H 4.048570 2.659724 2.168433 3.428558 4.592600 8 H 1.089319 2.156185 3.409812 3.889189 3.408171 9 H 2.156992 1.088226 2.163315 3.420549 3.891227 10 C 3.794934 2.521572 1.484803 2.487228 3.776866 11 C 4.298451 3.801719 2.513761 1.498978 2.519206 12 H 3.408162 3.892276 3.420396 2.162456 1.089248 13 H 2.159995 3.409468 3.890433 3.409491 2.157184 14 H 4.832152 4.249645 2.949349 2.166781 3.170304 15 H 4.838754 4.597876 3.437201 2.184410 2.672108 16 H 4.449477 3.239923 2.158877 2.871161 4.192232 17 O 5.030814 4.272620 2.931956 2.458765 3.633542 18 S 4.861862 3.801685 2.669787 3.010362 4.282160 19 O 4.615576 3.730090 2.995802 3.386087 4.353088 6 7 8 9 10 6 C 0.000000 7 H 4.837968 0.000000 8 H 2.159770 4.737782 0.000000 9 H 3.409935 2.425118 2.482114 0.000000 10 C 4.285314 1.103034 4.674160 2.746333 0.000000 11 C 3.800505 3.950576 5.387519 4.674789 2.856389 12 H 2.156441 5.549919 4.305514 4.980387 4.647957 13 H 1.088402 5.907429 2.486166 4.306632 5.373511 14 H 4.399443 4.134655 5.905326 5.045198 3.052907 15 H 4.054867 5.001330 5.906298 5.551443 3.922288 16 H 4.830837 1.767557 5.345223 3.468938 1.104133 17 O 4.776577 3.646067 6.084074 4.944855 2.660247 18 S 5.060887 2.447935 5.789128 4.143062 1.842639 19 O 4.885206 2.948407 5.413006 4.017316 2.651215 11 12 13 14 15 11 C 0.000000 12 H 2.731910 0.000000 13 H 4.674323 2.481915 0.000000 14 H 1.109412 3.351386 5.268162 0.000000 15 H 1.109232 2.441079 4.742523 1.809232 0.000000 16 H 2.916524 4.961563 5.902167 2.694182 4.021005 17 O 1.437255 3.936705 5.707946 2.040405 2.005530 18 S 2.740024 4.908495 6.084517 3.258164 3.529560 19 O 3.514187 5.011971 5.819318 4.314194 4.093959 16 17 18 19 16 H 0.000000 17 O 2.856711 0.000000 18 S 2.439223 1.676998 0.000000 19 O 3.577501 2.621294 1.457974 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9160632 0.8138877 0.6776206 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.3544544896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000515 -0.000166 -0.000256 Rot= 1.000000 0.000224 -0.000066 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764151532870E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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=1.29D-02 Max=8.89D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=6.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.73D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.66D-05 Max=5.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.57D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.92D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.76D-07 Max=3.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.06D-08 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.23D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.46D-09 Max=6.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000429162 0.000161696 0.000533911 2 6 -0.000297758 0.000067517 0.000213240 3 6 -0.000097884 -0.000181609 -0.000256617 4 6 0.000043943 -0.000221419 -0.000418322 5 6 -0.000082496 -0.000189783 -0.000250850 6 6 -0.000260975 0.000078651 0.000263737 7 1 -0.000011822 -0.000025472 -0.000051389 8 1 -0.000031020 0.000049971 0.000085558 9 1 -0.000030970 0.000016400 0.000032438 10 6 -0.000090339 -0.000328213 -0.000291040 11 6 0.000023813 -0.000082799 -0.000551814 12 1 0.000000603 -0.000028660 -0.000036056 13 1 -0.000021913 0.000016212 0.000041982 14 1 -0.000055437 0.000009257 -0.000158578 15 1 0.000044585 -0.000111739 -0.000047849 16 1 -0.000018822 -0.000055420 -0.000017115 17 8 0.000262196 0.000121846 0.000905531 18 16 0.000477742 -0.000010664 0.000326781 19 8 0.000575717 0.000714227 -0.000323548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905531 RMS 0.000264423 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 39 Maximum DWI gradient std dev = 0.039396187 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.55615 # 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 -2.751101 -1.100419 -0.023046 2 6 0 -1.538271 -1.400942 0.599706 3 6 0 -0.525242 -0.432930 0.665164 4 6 0 -0.733847 0.838632 0.093404 5 6 0 -1.956633 1.132277 -0.523344 6 6 0 -2.963358 0.166002 -0.579658 7 1 0 0.916368 -1.795277 1.540581 8 1 0 -3.532691 -1.856932 -0.081193 9 1 0 -1.374420 -2.390300 1.022306 10 6 0 0.802382 -0.735221 1.257429 11 6 0 0.362985 1.859856 0.131134 12 1 0 -2.120684 2.111802 -0.970727 13 1 0 -3.909783 0.394698 -1.066066 14 1 0 0.455695 2.316698 1.138079 15 1 0 0.230790 2.661715 -0.623996 16 1 0 0.993015 -0.145768 2.171622 17 8 0 1.663698 1.331571 -0.175401 18 16 0 2.055077 -0.290725 -0.017773 19 8 0 1.733566 -1.077664 -1.202307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396099 0.000000 3 C 2.423556 1.402698 0.000000 4 C 2.800499 2.432926 1.409714 0.000000 5 C 2.422067 2.802404 2.431317 1.400647 0.000000 6 C 1.399533 2.424271 2.802270 2.424080 1.396551 7 H 4.046984 2.658194 2.168083 3.428557 4.591785 8 H 1.089301 2.156215 3.410217 3.889740 3.408054 9 H 2.156804 1.088240 2.163320 3.420408 3.890573 10 C 3.794763 2.520802 1.484838 2.488366 3.777680 11 C 4.299364 3.803569 2.516148 1.499121 2.517605 12 H 3.407915 3.891637 3.420122 2.162558 1.089281 13 H 2.160048 3.409280 3.890661 3.409988 2.157166 14 H 4.827882 4.252834 2.957421 2.165880 3.159511 15 H 4.838023 4.596978 3.436618 2.183763 2.670979 16 H 4.443685 3.233232 2.158004 2.875776 4.194838 17 O 5.042642 4.280190 2.934531 2.462411 3.642468 18 S 4.873908 3.811301 2.672951 3.010963 4.286531 19 O 4.637177 3.749224 3.000891 3.382187 4.354584 6 7 8 9 10 6 C 0.000000 7 H 4.836766 0.000000 8 H 2.159831 4.735829 0.000000 9 H 3.409647 2.422884 2.482000 0.000000 10 C 4.285778 1.103126 4.673650 2.744637 0.000000 11 C 3.799859 3.956358 5.388496 4.677241 2.862872 12 H 2.156194 5.549380 4.305332 4.979760 4.649143 13 H 1.088399 5.906126 2.486365 4.306457 5.373997 14 H 4.389310 4.157230 5.900258 5.051589 3.073865 15 H 4.053780 5.002018 5.905641 5.550663 3.925004 16 H 4.829041 1.767758 5.337160 3.458844 1.104330 17 O 4.788698 3.644211 6.097367 4.951463 2.658289 18 S 5.070405 2.447203 5.803462 4.153484 1.842000 19 O 4.898520 2.950630 5.440369 4.041224 2.652297 11 12 13 14 15 11 C 0.000000 12 H 2.728770 0.000000 13 H 4.672956 2.481614 0.000000 14 H 1.109612 3.335682 5.254497 0.000000 15 H 1.109358 2.439684 4.741217 1.809566 0.000000 16 H 2.929686 4.966498 5.900183 2.724089 4.034654 17 O 1.436977 3.944978 5.721425 2.038375 2.005927 18 S 2.740501 4.910930 6.094938 3.269964 3.523127 19 O 3.505080 5.008151 5.833849 4.316487 4.071331 16 17 18 19 16 H 0.000000 17 O 2.853220 0.000000 18 S 2.437712 1.676266 0.000000 19 O 3.577743 2.619892 1.458000 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9219500 0.8108202 0.6755183 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2519930612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000503 -0.000175 -0.000278 Rot= 1.000000 0.000226 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765556337969E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.54D-03 Max=6.22D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.71D-04 Max=7.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.62D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.08D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.21D-08 Max=2.69D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.41D-09 Max=6.23D-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 -0.000366775 0.000147001 0.000463220 2 6 -0.000257096 0.000066274 0.000189789 3 6 -0.000089260 -0.000160912 -0.000218071 4 6 0.000037511 -0.000191159 -0.000355042 5 6 -0.000076144 -0.000166490 -0.000211895 6 6 -0.000218811 0.000073185 0.000228011 7 1 -0.000010250 -0.000020807 -0.000047733 8 1 -0.000023717 0.000046337 0.000073796 9 1 -0.000026542 0.000015889 0.000028465 10 6 -0.000077115 -0.000295806 -0.000259781 11 6 0.000034563 -0.000070791 -0.000494798 12 1 0.000000026 -0.000025724 -0.000030367 13 1 -0.000017661 0.000014609 0.000035892 14 1 -0.000046119 0.000001997 -0.000156971 15 1 0.000044820 -0.000110718 -0.000033432 16 1 -0.000016112 -0.000051987 -0.000017029 17 8 0.000183219 0.000110429 0.000801165 18 16 0.000408516 -0.000008932 0.000276482 19 8 0.000516948 0.000627603 -0.000271700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801165 RMS 0.000231159 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 43 Maximum DWI gradient std dev = 0.046538337 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 9.82185 # 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 -2.759854 -1.096993 -0.012134 2 6 0 -1.544529 -1.399923 0.604379 3 6 0 -0.526670 -0.436118 0.660095 4 6 0 -0.733156 0.834036 0.084881 5 6 0 -1.957722 1.129145 -0.528202 6 6 0 -2.969188 0.167418 -0.574397 7 1 0 0.913255 -1.804336 1.528203 8 1 0 -3.545558 -1.849861 -0.061055 9 1 0 -1.382712 -2.387968 1.030853 10 6 0 0.800576 -0.742406 1.251247 11 6 0 0.361791 1.857616 0.119088 12 1 0 -2.119890 2.107136 -0.979686 13 1 0 -3.917183 0.398124 -1.056775 14 1 0 0.441032 2.329460 1.120469 15 1 0 0.234802 2.647893 -0.649219 16 1 0 0.988973 -0.158641 2.169777 17 8 0 1.669242 1.332433 -0.161738 18 16 0 2.058818 -0.290586 -0.014980 19 8 0 1.742670 -1.067004 -1.207909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396020 0.000000 3 C 2.423997 1.402876 0.000000 4 C 2.801035 2.432854 1.409539 0.000000 5 C 2.421866 2.801723 2.431052 1.400901 0.000000 6 C 1.399534 2.423989 2.802521 2.424638 1.396466 7 H 4.045331 2.656634 2.167721 3.428535 4.590928 8 H 1.089281 2.156239 3.410633 3.890272 3.407922 9 H 2.156608 1.088255 2.163328 3.420248 3.889907 10 C 3.794540 2.519977 1.484875 2.489561 3.778538 11 C 4.300186 3.805407 2.518584 1.499264 2.515908 12 H 3.407661 3.890985 3.419851 2.162665 1.089313 13 H 2.160106 3.409089 3.890910 3.410488 2.157143 14 H 4.823800 4.256418 2.965942 2.165052 3.148475 15 H 4.837149 4.595904 3.435880 2.183099 2.669906 16 H 4.437899 3.226435 2.157152 2.880612 4.197677 17 O 5.053849 4.287310 2.936871 2.465914 3.651094 18 S 4.885684 3.820778 2.676127 3.011622 4.290877 19 O 4.658702 3.768408 3.006220 3.378606 4.356372 6 7 8 9 10 6 C 0.000000 7 H 4.835504 0.000000 8 H 2.159893 4.733797 0.000000 9 H 3.409359 2.420630 2.481879 0.000000 10 C 4.286243 1.103221 4.673059 2.742845 0.000000 11 C 3.799093 3.962273 5.389361 4.679700 2.869570 12 H 2.155939 5.548792 4.305141 4.979123 4.650384 13 H 1.088397 5.904750 2.486564 4.306279 5.374479 14 H 4.379109 4.180611 5.895390 5.058478 3.095599 15 H 4.052642 5.002380 5.904816 5.549675 3.927594 16 H 4.827405 1.767955 5.329053 3.448469 1.104524 17 O 4.800268 3.642353 6.109932 4.957629 2.656325 18 S 5.079721 2.446460 5.817430 4.163762 1.841370 19 O 4.911898 2.952609 5.467495 4.065098 2.653366 11 12 13 14 15 11 C 0.000000 12 H 2.725492 0.000000 13 H 4.671444 2.481316 0.000000 14 H 1.109811 3.319398 5.240657 0.000000 15 H 1.109486 2.438483 4.739888 1.809897 0.000000 16 H 2.943463 4.971709 5.898389 2.755346 4.048721 17 O 1.436701 3.953065 5.734297 2.036325 2.006412 18 S 2.740921 4.913383 6.105100 3.281939 3.516241 19 O 3.495877 5.004660 5.848365 4.318747 4.047995 16 17 18 19 16 H 0.000000 17 O 2.849918 0.000000 18 S 2.436215 1.675559 0.000000 19 O 3.577981 2.618619 1.458031 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9277685 0.8078253 0.6734549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1512960312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000489 -0.000182 -0.000303 Rot= 1.000000 0.000229 -0.000066 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766782228380E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.29D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.56D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.68D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.57D-05 Max=5.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.51D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.60D-06 Max=1.93D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=3.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.19D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.36D-09 Max=6.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308925 0.000130866 0.000396957 2 6 -0.000217853 0.000063103 0.000164313 3 6 -0.000079862 -0.000141189 -0.000184418 4 6 0.000032369 -0.000162186 -0.000298900 5 6 -0.000070746 -0.000144470 -0.000175108 6 6 -0.000181898 0.000067801 0.000197395 7 1 -0.000008815 -0.000016118 -0.000043712 8 1 -0.000017224 0.000042342 0.000062825 9 1 -0.000022199 0.000014989 0.000024315 10 6 -0.000065145 -0.000262738 -0.000228682 11 6 0.000046067 -0.000058464 -0.000443271 12 1 -0.000000644 -0.000022760 -0.000025000 13 1 -0.000013953 0.000013107 0.000030862 14 1 -0.000037339 -0.000005635 -0.000157092 15 1 0.000045477 -0.000111050 -0.000018773 16 1 -0.000013803 -0.000048166 -0.000016992 17 8 0.000114361 0.000101836 0.000706201 18 16 0.000345404 -0.000009545 0.000232791 19 8 0.000454727 0.000548277 -0.000223711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706201 RMS 0.000200669 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000075 at pt 47 Maximum DWI gradient std dev = 0.056064004 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26571 NET REACTION COORDINATE UP TO THIS POINT = 10.08756 # 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 -2.768352 -1.093522 -0.001403 2 6 0 -1.550651 -1.398844 0.609014 3 6 0 -0.528075 -0.439260 0.655145 4 6 0 -0.732511 0.829498 0.076577 5 6 0 -1.958873 1.126113 -0.532787 6 6 0 -2.974887 0.168909 -0.569138 7 1 0 0.910164 -1.813576 1.515459 8 1 0 -3.557985 -1.842771 -0.041360 9 1 0 -1.390807 -2.385582 1.039285 10 6 0 0.798822 -0.749731 1.244999 11 6 0 0.360661 1.855318 0.106596 12 1 0 -2.119245 2.102610 -0.988205 13 1 0 -3.924386 0.401614 -1.047577 14 1 0 0.426462 2.342858 1.101631 15 1 0 0.239194 2.633204 -0.675321 16 1 0 0.985084 -0.171941 2.167962 17 8 0 1.674410 1.333195 -0.147910 18 16 0 2.062482 -0.290447 -0.012203 19 8 0 1.751808 -1.056351 -1.213384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395932 0.000000 3 C 2.424449 1.403065 0.000000 4 C 2.801559 2.432766 1.409355 0.000000 5 C 2.421653 2.801029 2.430793 1.401167 0.000000 6 C 1.399540 2.423704 2.802789 2.425196 1.396368 7 H 4.043616 2.655043 2.167353 3.428499 4.590039 8 H 1.089261 2.156258 3.411058 3.890788 3.407775 9 H 2.156404 1.088271 2.163340 3.420072 3.889229 10 C 3.794264 2.519096 1.484916 2.490814 3.779444 11 C 4.300935 3.807244 2.521080 1.499411 2.514118 12 H 3.407401 3.890320 3.419580 2.162778 1.089345 13 H 2.160168 3.408894 3.891177 3.410993 2.157116 14 H 4.819982 4.260514 2.975008 2.164304 3.137135 15 H 4.836112 4.594613 3.434949 2.182410 2.668920 16 H 4.432126 3.219560 2.156323 2.885638 4.200699 17 O 5.064440 4.293948 2.938951 2.469286 3.659475 18 S 4.897142 3.830037 2.679269 3.012332 4.295224 19 O 4.679970 3.787436 3.011655 3.375243 4.358384 6 7 8 9 10 6 C 0.000000 7 H 4.834192 0.000000 8 H 2.159956 4.731690 0.000000 9 H 3.409070 2.418347 2.481752 0.000000 10 C 4.286709 1.103319 4.672389 2.740949 0.000000 11 C 3.798219 3.968329 5.390133 4.682176 2.876495 12 H 2.155676 5.548169 4.304941 4.978474 4.651684 13 H 1.088395 5.903312 2.486762 4.306097 5.374960 14 H 4.368832 4.204899 5.890818 5.066014 3.118223 15 H 4.051461 5.002357 5.903797 5.548421 3.930020 16 H 4.825896 1.768146 5.320926 3.437874 1.104716 17 O 4.811336 3.640473 6.121770 4.963294 2.654323 18 S 5.088838 2.445713 5.830969 4.173778 1.840743 19 O 4.925237 2.954377 5.494178 4.088692 2.654401 11 12 13 14 15 11 C 0.000000 12 H 2.722072 0.000000 13 H 4.669796 2.481017 0.000000 14 H 1.110009 3.302387 5.226605 0.000000 15 H 1.109619 2.437552 4.738561 1.810228 0.000000 16 H 2.957856 4.977131 5.896741 2.788070 4.063182 17 O 1.436426 3.961050 5.746630 2.034243 2.006995 18 S 2.741280 4.915907 6.115025 3.294159 3.508823 19 O 3.486467 5.001479 5.862792 4.320933 4.023721 16 17 18 19 16 H 0.000000 17 O 2.846729 0.000000 18 S 2.434738 1.674883 0.000000 19 O 3.578205 2.617472 1.458069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9335262 0.8049182 0.6714367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.0532494596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000475 -0.000188 -0.000331 Rot= 1.000000 0.000234 -0.000066 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767843808812E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.29D-02 Max=9.51D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.58D-03 Max=6.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.65D-04 Max=7.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=5.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.47D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.09D-08 Max=1.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.17D-08 Max=2.62D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.30D-09 Max=6.15D-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 -0.000256193 0.000114068 0.000335901 2 6 -0.000181043 0.000058562 0.000138530 3 6 -0.000070128 -0.000122687 -0.000155048 4 6 0.000028421 -0.000134587 -0.000249463 5 6 -0.000065650 -0.000123936 -0.000141225 6 6 -0.000149712 0.000062466 0.000170894 7 1 -0.000007500 -0.000011587 -0.000039491 8 1 -0.000011623 0.000038092 0.000052769 9 1 -0.000018104 0.000013784 0.000020233 10 6 -0.000054408 -0.000230042 -0.000198481 11 6 0.000058282 -0.000045968 -0.000396549 12 1 -0.000001308 -0.000019817 -0.000020083 13 1 -0.000010706 0.000011703 0.000026673 14 1 -0.000028995 -0.000013969 -0.000159184 15 1 0.000046596 -0.000112940 -0.000003421 16 1 -0.000011834 -0.000044113 -0.000016958 17 8 0.000053713 0.000096193 0.000620481 18 16 0.000288436 -0.000011593 0.000194686 19 8 0.000391755 0.000476370 -0.000180265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620481 RMS 0.000173153 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 63 Maximum DWI gradient std dev = 0.068976091 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.35327 # 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 -2.776547 -1.090048 0.009090 2 6 0 -1.556576 -1.397733 0.613538 3 6 0 -0.529435 -0.442339 0.650301 4 6 0 -0.731904 0.825035 0.068488 5 6 0 -1.960104 1.123205 -0.537041 6 6 0 -2.980459 0.170473 -0.563842 7 1 0 0.907097 -1.822930 1.502456 8 1 0 -3.569898 -1.835741 -0.022219 9 1 0 -1.398606 -2.383188 1.047471 10 6 0 0.797124 -0.757152 1.238726 11 6 0 0.359625 1.852958 0.093558 12 1 0 -2.118803 2.098271 -0.996173 13 1 0 -3.931422 0.405172 -1.038378 14 1 0 0.411987 2.357025 1.081351 15 1 0 0.244043 2.617491 -0.702489 16 1 0 0.981337 -0.185570 2.166183 17 8 0 1.679229 1.333858 -0.133861 18 16 0 2.066057 -0.290325 -0.009428 19 8 0 1.760850 -1.045691 -1.218715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395836 0.000000 3 C 2.424911 1.403264 0.000000 4 C 2.802077 2.432665 1.409161 0.000000 5 C 2.421431 2.800321 2.430540 1.401444 0.000000 6 C 1.399551 2.423414 2.803070 2.425756 1.396260 7 H 4.041843 2.653422 2.166985 3.428455 4.589129 8 H 1.089240 2.156271 3.411491 3.891293 3.407615 9 H 2.156192 1.088289 2.163353 3.419882 3.888541 10 C 3.793937 2.518156 1.484962 2.492127 3.780397 11 C 4.301628 3.809095 2.523644 1.499564 2.512238 12 H 3.407133 3.889642 3.419308 2.162897 1.089376 13 H 2.160234 3.408693 3.891456 3.411503 2.157083 14 H 4.816514 4.265243 2.984714 2.163648 3.125431 15 H 4.834889 4.593058 3.433783 2.181691 2.668056 16 H 4.426379 3.212639 2.155519 2.890820 4.203854 17 O 5.074416 4.300073 2.940745 2.472530 3.667652 18 S 4.908229 3.838998 2.682336 3.013085 4.299583 19 O 4.700792 3.806100 3.017061 3.371991 4.360537 6 7 8 9 10 6 C 0.000000 7 H 4.832839 0.000000 8 H 2.160020 4.729512 0.000000 9 H 3.408778 2.416023 2.481621 0.000000 10 C 4.287175 1.103418 4.671640 2.738943 0.000000 11 C 3.797248 3.974528 5.390831 4.684684 2.883659 12 H 2.155404 5.547525 4.304731 4.977814 4.653047 13 H 1.088393 5.901825 2.486960 4.305911 5.375440 14 H 4.358481 4.230188 5.886643 5.074349 3.141846 15 H 4.050251 5.001876 5.902557 5.546841 3.932229 16 H 4.824482 1.768331 5.312806 3.427123 1.104906 17 O 4.821933 3.638548 6.132875 4.968404 2.652249 18 S 5.097748 2.444967 5.844011 4.183420 1.840110 19 O 4.938413 2.955971 5.520205 4.111771 2.655379 11 12 13 14 15 11 C 0.000000 12 H 2.718510 0.000000 13 H 4.668024 2.480716 0.000000 14 H 1.110207 3.284502 5.212311 0.000000 15 H 1.109756 2.436982 4.737265 1.810561 0.000000 16 H 2.972860 4.982699 5.895201 2.822377 4.077993 17 O 1.436154 3.968999 5.758473 2.032121 2.007688 18 S 2.741565 4.918547 6.124721 3.306692 3.500780 19 O 3.476731 4.998572 5.877030 4.322986 3.998261 16 17 18 19 16 H 0.000000 17 O 2.843574 0.000000 18 S 2.433285 1.674243 0.000000 19 O 3.578405 2.616452 1.458116 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9392259 0.8021157 0.6694724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9588310989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000459 -0.000193 -0.000363 Rot= 1.000000 0.000240 -0.000065 0.000052 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768756628748E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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=1.29D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=7.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.47D-05 Max=5.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.43D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.59D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.75D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.07D-08 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=2.14D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.24D-09 Max=6.09D-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 -0.000209120 0.000097378 0.000280870 2 6 -0.000147686 0.000053179 0.000113979 3 6 -0.000060455 -0.000105596 -0.000129514 4 6 0.000025657 -0.000108560 -0.000206381 5 6 -0.000060444 -0.000105187 -0.000110993 6 6 -0.000121840 0.000057271 0.000147696 7 1 -0.000006303 -0.000007385 -0.000035243 8 1 -0.000006988 0.000033715 0.000043750 9 1 -0.000014400 0.000012380 0.000016429 10 6 -0.000044919 -0.000198772 -0.000169915 11 6 0.000071042 -0.000033514 -0.000353990 12 1 -0.000001869 -0.000016966 -0.000015734 13 1 -0.000007859 0.000010386 0.000023144 14 1 -0.000020986 -0.000023317 -0.000163391 15 1 0.000048173 -0.000116511 0.000013033 16 1 -0.000010155 -0.000039991 -0.000016884 17 8 -0.000000307 0.000093534 0.000543628 18 16 0.000237811 -0.000014237 0.000161502 19 8 0.000330648 0.000412191 -0.000141985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543628 RMS 0.000148900 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000073 at pt 78 Maximum DWI gradient std dev = 0.086513227 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26570 NET REACTION COORDINATE UP TO THIS POINT = 10.61897 # 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 -2.784395 -1.086615 0.019287 2 6 0 -1.562251 -1.396617 0.617891 3 6 0 -0.530728 -0.445341 0.645561 4 6 0 -0.731325 0.820665 0.060620 5 6 0 -1.961424 1.120444 -0.540915 6 6 0 -2.985898 0.172102 -0.558481 7 1 0 0.904059 -1.832330 1.489305 8 1 0 -3.581232 -1.828851 -0.003741 9 1 0 -1.406028 -2.380832 1.055303 10 6 0 0.795491 -0.764622 1.232474 11 6 0 0.358717 1.850528 0.079891 12 1 0 -2.118598 2.094160 -1.003496 13 1 0 -3.938303 0.408794 -1.029117 14 1 0 0.397626 2.372065 1.059424 15 1 0 0.249431 2.600591 -0.730874 16 1 0 0.977723 -0.199428 2.164449 17 8 0 1.683714 1.334420 -0.119544 18 16 0 2.069530 -0.290236 -0.006648 19 8 0 1.769666 -1.035005 -1.223889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395731 0.000000 3 C 2.425380 1.403471 0.000000 4 C 2.802592 2.432556 1.408960 0.000000 5 C 2.421202 2.799602 2.430289 1.401733 0.000000 6 C 1.399567 2.423118 2.803358 2.426319 1.396141 7 H 4.040016 2.651771 2.166622 3.428411 4.588209 8 H 1.089217 2.156279 3.411930 3.891792 3.407444 9 H 2.155974 1.088308 2.163368 3.419679 3.887842 10 C 3.793558 2.517156 1.485013 2.493500 3.781397 11 C 4.302282 3.810973 2.526284 1.499727 2.510274 12 H 3.406860 3.888951 3.419033 2.163021 1.089407 13 H 2.160302 3.408485 3.891743 3.412019 2.157044 14 H 4.813481 4.270718 2.995146 2.163095 3.113319 15 H 4.833459 4.591190 3.432335 2.180935 2.667357 16 H 4.420673 3.205709 2.154743 2.896123 4.207094 17 O 5.083766 4.305655 2.942225 2.475645 3.675646 18 S 4.918890 3.847591 2.685289 3.013870 4.303957 19 O 4.720976 3.824210 3.022310 3.368743 4.362734 6 7 8 9 10 6 C 0.000000 7 H 4.831453 0.000000 8 H 2.160086 4.727265 0.000000 9 H 3.408484 2.413651 2.481486 0.000000 10 C 4.287642 1.103516 4.670815 2.736825 0.000000 11 C 3.796193 3.980865 5.391477 4.687234 2.891060 12 H 2.155123 5.546876 4.304511 4.977144 4.654472 13 H 1.088392 5.900301 2.487157 4.305722 5.375919 14 H 4.348067 4.256549 5.882968 5.083622 3.166552 15 H 4.049028 5.000851 5.901072 5.544866 3.934154 16 H 4.823140 1.768507 5.304728 3.416284 1.105093 17 O 4.832073 3.636559 6.143236 4.972914 2.650070 18 S 5.106430 2.444228 5.856488 4.192593 1.839467 19 O 4.951289 2.957435 5.545363 4.134126 2.656283 11 12 13 14 15 11 C 0.000000 12 H 2.714807 0.000000 13 H 4.666141 2.480411 0.000000 14 H 1.110405 3.265617 5.197760 0.000000 15 H 1.109899 2.436874 4.736036 1.810898 0.000000 16 H 2.988456 4.988349 5.893735 2.858350 4.093092 17 O 1.435883 3.976953 5.769851 2.029950 2.008502 18 S 2.741759 4.921328 6.134178 3.319581 3.492011 19 O 3.466544 4.995883 5.890959 4.324828 3.971365 16 17 18 19 16 H 0.000000 17 O 2.840376 0.000000 18 S 2.431861 1.673650 0.000000 19 O 3.578575 2.615557 1.458176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448657 0.7994350 0.6675733 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8690901372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000441 -0.000199 -0.000397 Rot= 1.000000 0.000247 -0.000065 0.000051 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769537313814E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=9.86D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.61D-03 Max=6.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.59D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=5.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.95D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.38D-06 Max=7.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.05D-08 Max=1.18D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.12D-08 Max=2.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=6.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168250 0.000081595 0.000232604 2 6 -0.000118584 0.000047474 0.000091909 3 6 -0.000051205 -0.000090135 -0.000107496 4 6 0.000024009 -0.000084373 -0.000169447 5 6 -0.000054850 -0.000088473 -0.000085006 6 6 -0.000098013 0.000052243 0.000127238 7 1 -0.000005223 -0.000003667 -0.000031155 8 1 -0.000003358 0.000029379 0.000035880 9 1 -0.000011204 0.000010885 0.000013077 10 6 -0.000036716 -0.000169929 -0.000143726 11 6 0.000084091 -0.000021312 -0.000315213 12 1 -0.000002262 -0.000014296 -0.000012030 13 1 -0.000005397 0.000009161 0.000020130 14 1 -0.000013226 -0.000033928 -0.000169657 15 1 0.000050138 -0.000121707 0.000030857 16 1 -0.000008731 -0.000035965 -0.000016733 17 8 -0.000048936 0.000093819 0.000475240 18 16 0.000193864 -0.000016831 0.000132907 19 8 0.000273852 0.000356060 -0.000109380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475240 RMS 0.000128262 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000085 at pt 15 Maximum DWI gradient std dev = 0.110005805 at pt 142 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 10.88466 # 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 -2.791855 -1.083258 0.029140 2 6 0 -1.567633 -1.395517 0.622032 3 6 0 -0.531936 -0.448254 0.640934 4 6 0 -0.730761 0.816405 0.052983 5 6 0 -1.962827 1.117848 -0.544376 6 6 0 -2.991188 0.173788 -0.553049 7 1 0 0.901060 -1.841713 1.476115 8 1 0 -3.591931 -1.822171 0.013975 9 1 0 -1.413013 -2.378549 1.062711 10 6 0 0.793930 -0.772100 1.226286 11 6 0 0.357973 1.848008 0.065543 12 1 0 -2.118641 2.090312 -1.010110 13 1 0 -3.945020 0.412470 -1.019771 14 1 0 0.383421 2.388024 1.035680 15 1 0 0.255437 2.582355 -0.760549 16 1 0 0.974242 -0.213416 2.162770 17 8 0 1.687871 1.334885 -0.104930 18 16 0 2.072888 -0.290192 -0.003858 19 8 0 1.778132 -1.024274 -1.228904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395617 0.000000 3 C 2.425852 1.403686 0.000000 4 C 2.803105 2.432441 1.408751 0.000000 5 C 2.420967 2.798873 2.430038 1.402031 0.000000 6 C 1.399587 2.422817 2.803650 2.426883 1.396013 7 H 4.038145 2.650094 2.166271 3.428372 4.587291 8 H 1.089194 2.156281 3.412374 3.892287 3.407265 9 H 2.155749 1.088328 2.163385 3.419466 3.887135 10 C 3.793130 2.516099 1.485070 2.494929 3.782441 11 C 4.302914 3.812886 2.528998 1.499902 2.508236 12 H 3.406583 3.888252 3.418757 2.163150 1.089437 13 H 2.160371 3.408269 3.892034 3.412539 2.157000 14 H 4.810957 4.277021 3.006356 2.162657 3.100775 15 H 4.831803 4.588963 3.430554 2.180138 2.666871 16 H 4.415031 3.198807 2.153998 2.901511 4.210378 17 O 5.092479 4.310670 2.943372 2.478616 3.683451 18 S 4.929074 3.855759 2.688093 3.014670 4.308333 19 O 4.740352 3.841605 3.027293 3.365394 4.364864 6 7 8 9 10 6 C 0.000000 7 H 4.830046 0.000000 8 H 2.160153 4.724955 0.000000 9 H 3.408188 2.411231 2.481348 0.000000 10 C 4.288107 1.103613 4.669917 2.734600 0.000000 11 C 3.795069 3.987317 5.392088 4.689832 2.898681 12 H 2.154833 5.546236 4.304284 4.976467 4.655958 13 H 1.088390 5.898752 2.487353 4.305529 5.376395 14 H 4.337614 4.283995 5.879885 5.093931 3.192371 15 H 4.047817 4.999187 5.899320 5.542434 3.935716 16 H 4.821850 1.768672 5.296730 3.405425 1.105279 17 O 4.841751 3.634494 6.152841 4.976793 2.647764 18 S 5.114856 2.443504 5.868343 4.201227 1.838810 19 O 4.963723 2.958815 5.569467 4.155595 2.657104 11 12 13 14 15 11 C 0.000000 12 H 2.710970 0.000000 13 H 4.664163 2.480102 0.000000 14 H 1.110600 3.245644 5.182962 0.000000 15 H 1.110048 2.437342 4.734916 1.811238 0.000000 16 H 3.004600 4.994023 5.892320 2.896013 4.108383 17 O 1.435613 3.984916 5.780764 2.027728 2.009448 18 S 2.741833 4.924252 6.143372 3.332833 3.482418 19 O 3.455785 4.993332 5.904442 4.326354 3.942808 16 17 18 19 16 H 0.000000 17 O 2.837070 0.000000 18 S 2.430471 1.673120 0.000000 19 O 3.578712 2.614784 1.458251 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9504397 0.7968918 0.6657521 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7850634066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000421 -0.000204 -0.000434 Rot= 1.000000 0.000256 -0.000065 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770203474543E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-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=1.29D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.63D-03 Max=6.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=7.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.36D-05 Max=5.85D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.92D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.34D-06 Max=7.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.74D-07 Max=3.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.02D-08 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.10D-08 Max=2.50D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133949 0.000067433 0.000191652 2 6 -0.000094272 0.000041906 0.000073202 3 6 -0.000042703 -0.000076492 -0.000088813 4 6 0.000023395 -0.000062343 -0.000138519 5 6 -0.000048880 -0.000074007 -0.000063613 6 6 -0.000078064 0.000047482 0.000109254 7 1 -0.000004275 -0.000000543 -0.000027424 8 1 -0.000000716 0.000025268 0.000029240 9 1 -0.000008581 0.000009418 0.000010286 10 6 -0.000029809 -0.000144375 -0.000120644 11 6 0.000096968 -0.000009625 -0.000280121 12 1 -0.000002454 -0.000011894 -0.000009010 13 1 -0.000003326 0.000008034 0.000017537 14 1 -0.000005674 -0.000045876 -0.000177656 15 1 0.000052342 -0.000128240 0.000050040 16 1 -0.000007524 -0.000032195 -0.000016493 17 8 -0.000092803 0.000096656 0.000414960 18 16 0.000156720 -0.000018985 0.000108493 19 8 0.000223606 0.000308378 -0.000082368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414960 RMS 0.000111566 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000090 at pt 112 Maximum DWI gradient std dev = 0.140397393 at pt 188 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.15035 # 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 -2.798905 -1.080006 0.038613 2 6 0 -1.572702 -1.394447 0.625948 3 6 0 -0.533048 -0.451070 0.636433 4 6 0 -0.730203 0.812265 0.045594 5 6 0 -1.964296 1.115428 -0.547411 6 6 0 -2.996307 0.175520 -0.547558 7 1 0 0.898114 -1.851031 1.462972 8 1 0 -3.601968 -1.815750 0.030869 9 1 0 -1.419539 -2.376362 1.069669 10 6 0 0.792449 -0.779551 1.220202 11 6 0 0.357430 1.845370 0.050501 12 1 0 -2.118916 2.086747 -1.015992 13 1 0 -3.951549 0.416185 -1.010355 14 1 0 0.369442 2.404871 1.010015 15 1 0 0.262125 2.562672 -0.791484 16 1 0 0.970898 -0.227457 2.161157 17 8 0 1.691687 1.335259 -0.090018 18 16 0 2.076119 -0.290200 -0.001058 19 8 0 1.786156 -1.013474 -1.233760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395496 0.000000 3 C 2.426326 1.403906 0.000000 4 C 2.803617 2.432323 1.408537 0.000000 5 C 2.420729 2.798141 2.429789 1.402336 0.000000 6 C 1.399611 2.422511 2.803942 2.427447 1.395877 7 H 4.036239 2.648398 2.165936 3.428341 4.586383 8 H 1.089169 2.156278 3.412819 3.892777 3.407079 9 H 2.155520 1.088350 2.163402 3.419248 3.886426 10 C 3.792657 2.514990 1.485136 2.496408 3.783523 11 C 4.303536 3.814835 2.531779 1.500092 2.506138 12 H 3.406304 3.887548 3.418480 2.163283 1.089466 13 H 2.160442 3.408047 3.892325 3.413060 2.156950 14 H 4.808993 4.284186 3.018352 2.162342 3.087810 15 H 4.829914 4.586338 3.428394 2.179297 2.666653 16 H 4.409473 3.191964 2.153286 2.906954 4.213674 17 O 5.100537 4.315106 2.944172 2.481424 3.691036 18 S 4.938748 3.863469 2.690730 3.015469 4.312684 19 O 4.758797 3.858184 3.031935 3.361865 4.366828 6 7 8 9 10 6 C 0.000000 7 H 4.828628 0.000000 8 H 2.160223 4.722595 0.000000 9 H 3.407891 2.408770 2.481207 0.000000 10 C 4.288567 1.103707 4.668953 2.732280 0.000000 11 C 3.793893 3.993844 5.392682 4.692477 2.906485 12 H 2.154538 5.545613 4.304050 4.975787 4.657497 13 H 1.088388 5.897190 2.487547 4.305333 5.376866 14 H 4.327159 4.312466 5.877455 5.105311 3.219264 15 H 4.046649 4.996781 5.897293 5.539489 3.936823 16 H 4.820606 1.768827 5.288848 3.394603 1.105463 17 O 4.850940 3.632352 6.161677 4.980034 2.645323 18 S 5.122993 2.442800 5.879541 4.209293 1.838137 19 O 4.975593 2.960150 5.592389 4.176090 2.657838 11 12 13 14 15 11 C 0.000000 12 H 2.707021 0.000000 13 H 4.662112 2.479789 0.000000 14 H 1.110790 3.224568 5.167953 0.000000 15 H 1.110200 2.438497 4.733958 1.811578 0.000000 16 H 3.021229 4.999677 5.890947 2.935308 4.123744 17 O 1.435339 3.992851 5.791186 2.025457 2.010533 18 S 2.741752 4.927300 6.152272 3.346404 3.471919 19 O 3.444354 4.990830 5.917355 4.327435 3.912429 16 17 18 19 16 H 0.000000 17 O 2.833622 0.000000 18 S 2.429120 1.672669 0.000000 19 O 3.578817 2.614119 1.458342 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9559412 0.7944976 0.6640205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7076336844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000397 -0.000211 -0.000472 Rot= 1.000000 0.000265 -0.000064 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770773362990E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.01D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.64D-03 Max=6.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=5.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.29D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.98D-08 Max=1.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.08D-08 Max=2.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.04D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106388 0.000055538 0.000158178 2 6 -0.000074819 0.000036875 0.000058305 3 6 -0.000035281 -0.000064984 -0.000073386 4 6 0.000023606 -0.000042683 -0.000113512 5 6 -0.000042711 -0.000061863 -0.000046779 6 6 -0.000061938 0.000043055 0.000093790 7 1 -0.000003470 0.000001956 -0.000024150 8 1 0.000001028 0.000021558 0.000023847 9 1 -0.000006542 0.000008086 0.000008084 10 6 -0.000024205 -0.000122807 -0.000101174 11 6 0.000109017 0.000001160 -0.000248939 12 1 -0.000002455 -0.000009832 -0.000006665 13 1 -0.000001657 0.000007023 0.000015323 14 1 0.000001637 -0.000058946 -0.000186752 15 1 0.000054540 -0.000135529 0.000070182 16 1 -0.000006547 -0.000028843 -0.000016212 17 8 -0.000131907 0.000101416 0.000362493 18 16 0.000126550 -0.000020298 0.000088264 19 8 0.000181541 0.000269119 -0.000060895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362493 RMS 0.000098975 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000118 at pt 19 Maximum DWI gradient std dev = 0.177477176 at pt 186 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.41603 # 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 -2.805545 -1.076867 0.047699 2 6 0 -1.577461 -1.393412 0.629648 3 6 0 -0.534064 -0.453788 0.632075 4 6 0 -0.729644 0.808250 0.038462 5 6 0 -1.965807 1.113187 -0.550033 6 6 0 -3.001236 0.177290 -0.542030 7 1 0 0.895230 -1.860251 1.449931 8 1 0 -3.611355 -1.809604 0.046927 9 1 0 -1.425620 -2.374276 1.076194 10 6 0 0.791051 -0.786953 1.214243 11 6 0 0.357119 1.842575 0.034804 12 1 0 -2.119385 2.083470 -1.021163 13 1 0 -3.957866 0.419925 -1.000912 14 1 0 0.355774 2.422480 0.982416 15 1 0 0.269535 2.541485 -0.823530 16 1 0 0.967692 -0.241499 2.159616 17 8 0 1.695139 1.335552 -0.074843 18 16 0 2.079220 -0.290257 0.001750 19 8 0 1.793693 -1.002586 -1.238468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395369 0.000000 3 C 2.426798 1.404129 0.000000 4 C 2.804124 2.432203 1.408321 0.000000 5 C 2.420491 2.797410 2.429543 1.402645 0.000000 6 C 1.399637 2.422203 2.804232 2.428005 1.395736 7 H 4.034313 2.646697 2.165620 3.428318 4.585491 8 H 1.089144 2.156271 3.413262 3.893262 3.406890 9 H 2.155288 1.088372 2.163421 3.419027 3.885720 10 C 3.792146 2.513840 1.485210 2.497929 3.784636 11 C 4.304155 3.816812 2.534605 1.500298 2.504002 12 H 3.406025 3.886845 3.418203 2.163416 1.089494 13 H 2.160513 3.407821 3.892613 3.413577 2.156896 14 H 4.807605 4.292188 3.031084 2.162157 3.074474 15 H 4.827796 4.583288 3.425816 2.178415 2.666756 16 H 4.404015 3.185202 2.152608 2.912425 4.216964 17 O 5.107928 4.318965 2.944624 2.484041 3.698348 18 S 4.947908 3.870727 2.693196 3.016254 4.316986 19 O 4.776267 3.873924 3.036209 3.358111 4.368556 6 7 8 9 10 6 C 0.000000 7 H 4.827207 0.000000 8 H 2.160293 4.720200 0.000000 9 H 3.407596 2.406293 2.481065 0.000000 10 C 4.289021 1.103798 4.667935 2.729887 0.000000 11 C 3.792685 4.000384 5.393269 4.695156 2.914411 12 H 2.154240 5.545011 4.303814 4.975110 4.659078 13 H 1.088387 5.895623 2.487738 4.305137 5.377330 14 H 4.316750 4.341817 5.875695 5.117718 3.247102 15 H 4.045565 4.993536 5.894996 5.535992 3.937385 16 H 4.819405 1.768972 5.281106 3.383856 1.105645 17 O 4.859606 3.630144 6.169742 4.982655 2.642754 18 S 5.130822 2.442118 5.890085 4.216808 1.837451 19 O 4.986830 2.961471 5.614095 4.195613 2.658493 11 12 13 14 15 11 C 0.000000 12 H 2.702992 0.000000 13 H 4.660014 2.479476 0.000000 14 H 1.110972 3.202447 5.152796 0.000000 15 H 1.110353 2.440445 4.733222 1.811916 0.000000 16 H 3.038254 5.005285 5.889613 2.976076 4.139032 17 O 1.435058 4.000687 5.801072 2.023143 2.011754 18 S 2.741478 4.930438 6.160852 3.360196 3.460464 19 O 3.432187 4.988301 5.929621 4.327934 3.880164 16 17 18 19 16 H 0.000000 17 O 2.830031 0.000000 18 S 2.427810 1.672316 0.000000 19 O 3.578898 2.613547 1.458451 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613669 0.7922555 0.6623859 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6373224692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000372 -0.000219 -0.000508 Rot= 1.000000 0.000275 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771265305575E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.66D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.50D-04 Max=7.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.25D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.56D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=3.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.93D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=2.05D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.97D-09 Max=5.71D-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 -0.000085181 0.000046079 0.000132096 2 6 -0.000060166 0.000032562 0.000047051 3 6 -0.000029062 -0.000055540 -0.000061177 4 6 0.000024493 -0.000025821 -0.000094104 5 6 -0.000036949 -0.000052042 -0.000034126 6 6 -0.000049436 0.000039331 0.000080994 7 1 -0.000002823 0.000003859 -0.000021468 8 1 0.000002031 0.000018395 0.000019653 9 1 -0.000005044 0.000006959 0.000006437 10 6 -0.000019847 -0.000105568 -0.000085640 11 6 0.000119570 0.000010679 -0.000222252 12 1 -0.000002315 -0.000008142 -0.000004915 13 1 -0.000000405 0.000006161 0.000013489 14 1 0.000008615 -0.000072633 -0.000195987 15 1 0.000056451 -0.000142753 0.000090438 16 1 -0.000005781 -0.000026028 -0.000015945 17 8 -0.000165872 0.000107191 0.000317594 18 16 0.000103147 -0.000020797 0.000072190 19 8 0.000148574 0.000238108 -0.000044330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317594 RMS 0.000090320 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000132 at pt 23 Maximum DWI gradient std dev = 0.219219130 at pt 276 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.68172 # 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 -2.811801 -1.073831 0.056413 2 6 0 -1.581938 -1.392411 0.633158 3 6 0 -0.534993 -0.456417 0.627863 4 6 0 -0.729083 0.804355 0.031591 5 6 0 -1.967337 1.111123 -0.552272 6 6 0 -3.005970 0.179099 -0.536489 7 1 0 0.892417 -1.869368 1.436992 8 1 0 -3.620143 -1.803715 0.062190 9 1 0 -1.431307 -2.372287 1.082331 10 6 0 0.789733 -0.794300 1.208409 11 6 0 0.357057 1.839581 0.018530 12 1 0 -2.120001 2.080475 -1.025673 13 1 0 -3.963956 0.423690 -0.991483 14 1 0 0.342511 2.440646 0.952955 15 1 0 0.277670 2.518801 -0.856442 16 1 0 0.964615 -0.255529 2.158143 17 8 0 1.698193 1.335773 -0.059475 18 16 0 2.082200 -0.290354 0.004566 19 8 0 1.800776 -0.991601 -1.243032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395238 0.000000 3 C 2.427264 1.404353 0.000000 4 C 2.804623 2.432082 1.408104 0.000000 5 C 2.420256 2.796687 2.429302 1.402952 0.000000 6 C 1.399667 2.421896 2.804518 2.428554 1.395592 7 H 4.032382 2.645009 2.165322 3.428296 4.584615 8 H 1.089120 2.156259 3.413700 3.893737 3.406701 9 H 2.155055 1.088395 2.163441 3.418805 3.885023 10 C 3.791606 2.512662 1.485294 2.499481 3.785772 11 C 4.304772 3.818800 2.537448 1.500521 2.501854 12 H 3.405751 3.886150 3.417931 2.163548 1.089522 13 H 2.160582 3.407593 3.892898 3.414086 2.156840 14 H 4.806767 4.300941 3.044449 2.162099 3.060839 15 H 4.825468 4.579806 3.422792 2.177494 2.667234 16 H 4.398659 3.178524 2.151962 2.917909 4.220241 17 O 5.114651 4.322266 2.944740 2.486436 3.705324 18 S 4.956588 3.877572 2.695510 3.017024 4.321221 19 O 4.792826 3.888893 3.040145 3.354148 4.370043 6 7 8 9 10 6 C 0.000000 7 H 4.825792 0.000000 8 H 2.160364 4.717795 0.000000 9 H 3.407303 2.403831 2.480921 0.000000 10 C 4.289468 1.103886 4.666877 2.727444 0.000000 11 C 3.791464 4.006863 5.393851 4.697845 2.922388 12 H 2.153943 5.544424 4.303580 4.974442 4.660688 13 H 1.088385 5.894062 2.487924 4.304940 5.377786 14 H 4.306433 4.371831 5.874579 5.131032 3.275689 15 H 4.044610 4.989367 5.892451 5.531924 3.937317 16 H 4.818246 1.769109 5.273510 3.373199 1.105827 17 O 4.867708 3.627894 6.177044 4.984696 2.640084 18 S 5.138346 2.441458 5.900025 4.223831 1.836756 19 O 4.997454 2.962789 5.634669 4.214257 2.659079 11 12 13 14 15 11 C 0.000000 12 H 2.698927 0.000000 13 H 4.657899 2.479168 0.000000 14 H 1.111144 3.179412 5.137568 0.000000 15 H 1.110504 2.443276 4.732771 1.812245 0.000000 16 H 3.055579 5.010834 5.888319 3.018087 4.154098 17 O 1.434766 4.008332 5.810375 2.020800 2.013106 18 S 2.740974 4.933631 6.169114 3.374065 3.448045 19 O 3.419277 4.985718 5.941250 4.327726 3.846066 16 17 18 19 16 H 0.000000 17 O 2.826342 0.000000 18 S 2.426542 1.672079 0.000000 19 O 3.578961 2.613044 1.458577 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9667222 0.7901578 0.6608477 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5741228130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000347 -0.000228 -0.000540 Rot= 1.000000 0.000283 -0.000063 0.000049 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771697021845E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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=1.29D-02 Max=1.03D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.67D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.47D-04 Max=7.50D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.19D-06 Max=7.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.88D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.03D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069807 0.000039163 0.000112707 2 6 -0.000049596 0.000029131 0.000038995 3 6 -0.000024154 -0.000048340 -0.000051993 4 6 0.000025612 -0.000011825 -0.000080005 5 6 -0.000031856 -0.000044282 -0.000024853 6 6 -0.000040386 0.000036341 0.000071130 7 1 -0.000002338 0.000005275 -0.000019434 8 1 0.000002491 0.000015854 0.000016550 9 1 -0.000004008 0.000006059 0.000005260 10 6 -0.000016615 -0.000092667 -0.000074026 11 6 0.000128067 0.000018541 -0.000200777 12 1 -0.000002104 -0.000006812 -0.000003648 13 1 0.000000455 0.000005480 0.000012054 14 1 0.000015115 -0.000086225 -0.000204348 15 1 0.000057814 -0.000149051 0.000109747 16 1 -0.000005225 -0.000023841 -0.000015781 17 8 -0.000194169 0.000112979 0.000280063 18 16 0.000085984 -0.000020607 0.000060265 19 8 0.000124722 0.000214828 -0.000031905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280063 RMS 0.000085015 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 25 Maximum DWI gradient std dev = 0.261713737 at pt 273 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 11.94741 # 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 -2.817726 -1.070872 0.064798 2 6 0 -1.586178 -1.391437 0.636504 3 6 0 -0.535852 -0.458975 0.623785 4 6 0 -0.728529 0.800569 0.024971 5 6 0 -1.968874 1.109233 -0.554161 6 6 0 -3.010525 0.180958 -0.530940 7 1 0 0.889675 -1.878394 1.424112 8 1 0 -3.628417 -1.798034 0.076744 9 1 0 -1.436669 -2.370384 1.088130 10 6 0 0.788486 -0.801602 1.202675 11 6 0 0.357247 1.836344 0.001778 12 1 0 -2.120725 2.077752 -1.029586 13 1 0 -3.969829 0.427495 -0.982085 14 1 0 0.329738 2.459113 0.921775 15 1 0 0.286503 2.494683 -0.889922 16 1 0 0.961646 -0.269573 2.156725 17 8 0 1.700810 1.335933 -0.044017 18 16 0 2.085078 -0.290470 0.007396 19 8 0 1.807506 -0.980525 -1.247452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395107 0.000000 3 C 2.427722 1.404575 0.000000 4 C 2.805106 2.431959 1.407890 0.000000 5 C 2.420024 2.795978 2.429070 1.403254 0.000000 6 C 1.399697 2.421594 2.804801 2.429086 1.395447 7 H 4.030465 2.643350 2.165041 3.428268 4.583752 8 H 1.089095 2.156246 3.414131 3.894197 3.406513 9 H 2.154822 1.088419 2.163463 3.418583 3.884340 10 C 3.791047 2.511470 1.485388 2.501054 3.786925 11 C 4.305384 3.820779 2.540277 1.500759 2.499720 12 H 3.405483 3.885469 3.417665 2.163676 1.089548 13 H 2.160650 3.407366 3.893179 3.414582 2.156781 14 H 4.806426 4.310319 3.058313 2.162164 3.046995 15 H 4.822956 4.575897 3.419308 2.176543 2.668133 16 H 4.393392 3.171917 2.151344 2.923401 4.223501 17 O 5.120715 4.325037 2.944539 2.488587 3.711903 18 S 4.964858 3.884073 2.697704 3.017791 4.325396 19 O 4.808632 3.903233 3.043825 3.350049 4.371360 6 7 8 9 10 6 C 0.000000 7 H 4.824388 0.000000 8 H 2.160435 4.715402 0.000000 9 H 3.407015 2.401419 2.480775 0.000000 10 C 4.289910 1.103972 4.665793 2.724979 0.000000 11 C 3.790248 4.013202 5.394427 4.700517 2.930338 12 H 2.153653 5.543846 4.303350 4.973788 4.662314 13 H 1.088383 5.892511 2.488104 4.304744 5.378235 14 H 4.296246 4.402254 5.874042 5.145086 3.304787 15 H 4.043833 4.984212 5.889691 5.527285 3.936552 16 H 4.817122 1.769239 5.266042 3.362621 1.106007 17 O 4.875217 3.625636 6.183607 4.986212 2.637353 18 S 5.145603 2.440814 5.909449 4.230453 1.836056 19 O 5.007580 2.964091 5.654297 4.232177 2.659612 11 12 13 14 15 11 C 0.000000 12 H 2.694872 0.000000 13 H 4.655795 2.478868 0.000000 14 H 1.111301 3.155632 5.122346 0.000000 15 H 1.110650 2.447056 4.732665 1.812561 0.000000 16 H 3.073106 5.016325 5.887061 3.061068 4.168811 17 O 1.434458 4.015690 5.819053 2.018447 2.014577 18 S 2.740214 4.936860 6.177091 3.387848 3.434695 19 O 3.405668 4.983123 5.952356 4.326713 3.810294 16 17 18 19 16 H 0.000000 17 O 2.822636 0.000000 18 S 2.425315 1.671972 0.000000 19 O 3.579015 2.612587 1.458720 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9720232 0.7881869 0.6593963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5174729967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000322 -0.000239 -0.000569 Rot= 1.000000 0.000290 -0.000062 0.000050 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772084971867E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-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=1.29D-02 Max=1.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=6.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=7.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=6.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.14D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.71D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.82D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.01D-08 Max=2.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.81D-09 Max=5.57D-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 -0.000059279 0.000034469 0.000099196 2 6 -0.000042527 0.000026525 0.000033428 3 6 -0.000020458 -0.000043143 -0.000045593 4 6 0.000026726 -0.000000769 -0.000070591 5 6 -0.000027828 -0.000038316 -0.000018120 6 6 -0.000034369 0.000034361 0.000064230 7 1 -0.000002008 0.000006336 -0.000018045 8 1 0.000002588 0.000013924 0.000014379 9 1 -0.000003341 0.000005365 0.000004450 10 6 -0.000014337 -0.000083833 -0.000066035 11 6 0.000134227 0.000024435 -0.000185040 12 1 -0.000001884 -0.000005790 -0.000002743 13 1 0.000000988 0.000004995 0.000011034 14 1 0.000020999 -0.000099023 -0.000211060 15 1 0.000058466 -0.000153793 0.000127130 16 1 -0.000004869 -0.000022312 -0.000015802 17 8 -0.000216554 0.000117951 0.000249620 18 16 0.000074270 -0.000019882 0.000052401 19 8 0.000109190 0.000198502 -0.000022839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249620 RMS 0.000082205 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000163 at pt 27 Maximum DWI gradient std dev = 0.300318117 at pt 359 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26569 NET REACTION COORDINATE UP TO THIS POINT = 12.21310 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001397 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 -2.556746 -1.162799 -0.211420 2 6 0 -1.470196 -1.393540 0.560578 3 6 0 -0.531346 -0.325947 0.904068 4 6 0 -0.805854 1.011872 0.374520 5 6 0 -1.979932 1.183276 -0.479355 6 6 0 -2.820315 0.158619 -0.748063 7 1 0 0.859835 -1.616422 1.904832 8 1 0 -3.261087 -1.957431 -0.457800 9 1 0 -1.256611 -2.385418 0.958020 10 6 0 0.625045 -0.610768 1.580318 11 6 0 0.070946 2.040160 0.556238 12 1 0 -2.153884 2.181332 -0.882682 13 1 0 -3.703048 0.286682 -1.370869 14 1 0 0.847698 2.051218 1.313017 15 1 0 -0.006591 2.972571 0.010793 16 1 0 1.205014 0.141127 2.102519 17 8 0 1.742235 1.136295 -0.436438 18 16 0 2.028498 -0.271283 -0.276209 19 8 0 1.777171 -1.375355 -1.140154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352706 0.000000 3 C 2.459041 1.462594 0.000000 4 C 2.852744 2.502394 1.464764 0.000000 5 C 2.430756 2.825115 2.507991 1.461829 0.000000 6 C 1.450380 2.438147 2.864214 2.458920 1.352172 7 H 4.044419 2.699212 2.145283 3.467608 4.646175 8 H 1.090063 2.135967 3.459467 3.941787 3.392030 9 H 2.133714 1.089679 2.184111 3.476382 3.914693 10 C 3.693083 2.458178 1.369554 2.476768 3.774488 11 C 4.213432 3.763699 2.466212 1.363515 2.452102 12 H 3.434546 3.915372 3.480166 2.182975 1.090434 13 H 2.181588 3.396949 3.950993 3.459193 2.137243 14 H 4.923825 4.219616 2.778473 2.166852 3.458528 15 H 4.863533 4.637600 3.457387 2.148362 2.708486 16 H 4.604929 3.448120 2.160876 2.790656 4.230370 17 O 4.880339 4.208779 3.017329 2.676918 3.722711 18 S 4.671559 3.768360 2.819369 3.178598 4.269019 19 O 4.437405 3.665817 3.257199 3.829504 4.593373 6 7 8 9 10 6 C 0.000000 7 H 4.871563 0.000000 8 H 2.180872 4.762386 0.000000 9 H 3.439188 2.442776 2.491113 0.000000 10 C 4.228927 1.082486 4.590147 2.660313 0.000000 11 C 3.687924 3.976385 5.302023 4.637841 2.895373 12 H 2.133921 5.592466 4.305320 5.004846 4.645927 13 H 1.087890 5.930592 2.462735 4.306842 5.314820 14 H 4.613491 3.715101 6.007260 4.923198 2.684622 15 H 4.051077 5.039537 5.925896 5.582816 3.962662 16 H 4.932483 1.802001 5.559247 3.708491 1.083699 17 O 4.676518 3.719896 5.882587 4.831154 2.892688 18 S 4.890649 2.816401 5.554798 4.096930 2.351940 19 O 4.862477 3.189288 5.117466 3.824447 3.051713 11 12 13 14 15 11 C 0.000000 12 H 2.653354 0.000000 13 H 4.586006 2.495583 0.000000 14 H 1.084518 3.721225 5.570109 0.000000 15 H 1.083011 2.456669 4.773550 1.809555 0.000000 16 H 2.698780 4.935185 6.014538 2.097482 3.722952 17 O 2.143731 4.058445 5.589822 2.167457 2.574941 18 S 3.141297 4.886251 5.861760 3.051874 3.840124 19 O 4.177881 5.307495 5.731352 4.315480 4.838486 16 17 18 19 16 H 0.000000 17 O 2.779436 0.000000 18 S 2.550795 1.445301 0.000000 19 O 3.625190 2.608605 1.424269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6486238 0.8073292 0.6867545 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6921675717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= 0.012923 0.005896 0.008282 Rot= 0.999984 -0.005542 -0.000731 0.000335 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.553755320590E-02 A.U. after 18 cycles NFock= 17 Conv=0.81D-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=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=3.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.52D-05 Max=7.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.12D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.04D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=5.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.33D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.47D-08 Max=1.99D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.80D-09 Max=4.32D-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 -0.000043929 -0.000020209 -0.000108565 2 6 0.000056852 -0.000036539 0.000006834 3 6 -0.000339550 0.000109164 0.000095242 4 6 -0.000447534 0.000013412 0.000180559 5 6 -0.000119123 0.000091052 0.000039986 6 6 -0.000064696 -0.000138600 -0.000080039 7 1 -0.000083829 0.000015282 0.000128459 8 1 0.000003925 -0.000004429 -0.000011520 9 1 0.000000050 -0.000007387 -0.000007713 10 6 -0.000642381 0.000090642 0.001207816 11 6 -0.000899946 0.000836257 0.000980333 12 1 -0.000019470 -0.000000808 -0.000010809 13 1 0.000004694 -0.000016563 -0.000019074 14 1 -0.000144488 0.000059923 -0.000113289 15 1 -0.000209302 0.000090288 0.000213054 16 1 -0.000069436 -0.000053200 -0.000005743 17 8 0.001655940 -0.000109164 -0.000842169 18 16 0.001163333 -0.000557411 -0.001541107 19 8 0.000198890 -0.000361709 -0.000112254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655940 RMS 0.000470998 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001678 at pt 50 Maximum DWI gradient std dev = 0.062040590 at pt 28 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 0.26567 # 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 -2.556407 -1.164034 -0.212089 2 6 0 -1.470872 -1.394316 0.559851 3 6 0 -0.532366 -0.325653 0.907252 4 6 0 -0.808484 1.015405 0.377180 5 6 0 -1.982955 1.183629 -0.479515 6 6 0 -2.820721 0.158375 -0.749249 7 1 0 0.850078 -1.614247 1.919907 8 1 0 -3.260465 -1.958464 -0.459711 9 1 0 -1.256427 -2.386233 0.956897 10 6 0 0.613747 -0.609583 1.594172 11 6 0 0.055085 2.048637 0.567877 12 1 0 -2.157108 2.181478 -0.883383 13 1 0 -3.702716 0.284478 -1.373614 14 1 0 0.847808 2.052779 1.307320 15 1 0 -0.031558 2.986553 0.033751 16 1 0 1.204482 0.143550 2.101653 17 8 0 1.758226 1.132393 -0.443829 18 16 0 2.033707 -0.272497 -0.283469 19 8 0 1.779052 -1.378742 -1.141280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351779 0.000000 3 C 2.460193 1.464078 0.000000 4 C 2.855245 2.505770 1.468214 0.000000 5 C 2.431436 2.826360 2.511028 1.463423 0.000000 6 C 1.451609 2.438582 2.866156 2.460171 1.351204 7 H 4.043790 2.699061 2.144083 3.470720 4.648807 8 H 1.090016 2.135512 3.460807 3.944172 3.391927 9 H 2.133131 1.089739 2.184656 3.479636 3.915997 10 C 3.690511 2.455863 1.366035 2.478789 3.776062 11 C 4.213014 3.765971 2.469316 1.360031 2.449260 12 H 3.435480 3.916650 3.483082 2.183468 1.090478 13 H 2.182052 3.396728 3.952940 3.460652 2.136695 14 H 4.923938 4.221073 2.778826 2.164395 3.458528 15 H 4.864429 4.641166 3.461866 2.146388 2.705906 16 H 4.605156 3.449595 2.159487 2.790334 4.231305 17 O 4.893192 4.221221 3.032842 2.697358 3.741701 18 S 4.676438 3.775148 2.829377 3.189545 4.276951 19 O 4.439110 3.668256 3.263148 3.838360 4.599606 6 7 8 9 10 6 C 0.000000 7 H 4.872509 0.000000 8 H 2.181333 4.762103 0.000000 9 H 3.439910 2.441457 2.491171 0.000000 10 C 4.228115 1.082268 4.587748 2.657096 0.000000 11 C 3.684857 3.984559 5.301477 4.641064 2.903708 12 H 2.133382 5.595455 4.305347 5.006180 4.648219 13 H 1.087957 5.931304 2.462030 4.306775 5.314034 14 H 4.612629 3.717842 6.007526 4.924981 2.687981 15 H 4.048593 5.049972 5.926427 5.587426 3.972849 16 H 4.932557 1.802355 5.560108 3.710303 1.083381 17 O 4.691348 3.735775 5.894142 4.840547 2.915092 18 S 4.895720 2.838333 5.558939 4.102605 2.378118 19 O 4.865628 3.207697 5.118335 3.825117 3.071195 11 12 13 14 15 11 C 0.000000 12 H 2.649075 0.000000 13 H 4.582872 2.495564 0.000000 14 H 1.084067 3.720921 5.569700 0.000000 15 H 1.082813 2.450967 4.770669 1.807538 0.000000 16 H 2.702394 4.935977 6.014809 2.098413 3.726483 17 O 2.182600 4.077207 5.604047 2.177727 2.620938 18 S 3.166607 4.893344 5.865594 3.056775 3.871351 19 O 4.200025 5.313665 5.733242 4.317198 4.869786 16 17 18 19 16 H 0.000000 17 O 2.786381 0.000000 18 S 2.559202 1.440598 0.000000 19 O 3.628239 2.606276 1.422838 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6395063 0.8037107 0.6844401 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3005920608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000390 0.000183 0.000268 Rot= 1.000000 -0.000031 0.000032 -0.000053 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) = -0.585574300510E-02 A.U. after 15 cycles NFock= 14 Conv=0.40D-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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.42D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.39D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.93D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.61D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.20D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.24D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011418 -0.000094789 -0.000142833 2 6 -0.000002078 -0.000061436 -0.000033075 3 6 -0.000350238 0.000141033 0.000271535 4 6 -0.000537063 0.000215696 0.000318754 5 6 -0.000307234 0.000087864 0.000049738 6 6 -0.000083521 -0.000132350 -0.000140997 7 1 -0.000126425 0.000025201 0.000192197 8 1 0.000008838 -0.000010996 -0.000022892 9 1 0.000003432 -0.000008986 -0.000014310 10 6 -0.001197204 0.000186539 0.001786924 11 6 -0.001670852 0.001158840 0.001456618 12 1 -0.000035884 0.000000235 -0.000007932 13 1 0.000006030 -0.000025025 -0.000029380 14 1 -0.000113602 0.000059659 -0.000098707 15 1 -0.000290002 0.000115893 0.000300103 16 1 -0.000063623 -0.000022703 0.000004579 17 8 0.002655716 -0.000389229 -0.001236384 18 16 0.001786566 -0.000647770 -0.002455301 19 8 0.000328564 -0.000597675 -0.000198637 ------------------------------------------------------------------- Cartesian Forces: Max 0.002655716 RMS 0.000736363 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001785 at pt 14 Maximum DWI gradient std dev = 0.039210996 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26562 NET REACTION COORDINATE UP TO THIS POINT = 0.53129 # 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 -2.556075 -1.165272 -0.212973 2 6 0 -1.471520 -1.394914 0.559195 3 6 0 -0.533801 -0.325057 0.910391 4 6 0 -0.811556 1.018736 0.379967 5 6 0 -1.986212 1.183998 -0.479341 6 6 0 -2.821258 0.157936 -0.750467 7 1 0 0.839428 -1.611480 1.936068 8 1 0 -3.259508 -1.959746 -0.462030 9 1 0 -1.256042 -2.386901 0.955650 10 6 0 0.602590 -0.607914 1.607975 11 6 0 0.039774 2.056767 0.579375 12 1 0 -2.160753 2.181631 -0.883673 13 1 0 -3.702366 0.282148 -1.376566 14 1 0 0.846672 2.055032 1.302801 15 1 0 -0.056839 3.000234 0.057235 16 1 0 1.202875 0.146228 2.101939 17 8 0 1.774418 1.129008 -0.450960 18 16 0 2.039055 -0.273932 -0.290910 19 8 0 1.781055 -1.382444 -1.142564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351014 0.000000 3 C 2.461199 1.465350 0.000000 4 C 2.857414 2.508661 1.471148 0.000000 5 C 2.432029 2.827411 2.513584 1.464766 0.000000 6 C 1.452618 2.438923 2.867785 2.461252 1.350413 7 H 4.043133 2.698734 2.143048 3.473505 4.651145 8 H 1.089971 2.135143 3.461969 3.946236 3.391859 9 H 2.132638 1.089792 2.185150 3.482433 3.917100 10 C 3.688315 2.453822 1.363091 2.480687 3.777531 11 C 4.212812 3.768092 2.472174 1.357216 2.446881 12 H 3.436259 3.917726 3.485559 2.183905 1.090513 13 H 2.182419 3.396524 3.954577 3.461900 2.136242 14 H 4.924085 4.222451 2.779301 2.162233 3.458318 15 H 4.865248 4.644417 3.465967 2.144782 2.703536 16 H 4.605275 3.450734 2.158226 2.790052 4.232050 17 O 4.906478 4.233994 3.048845 2.718430 3.761139 18 S 4.681429 3.781986 2.839952 3.201101 4.285305 19 O 4.440945 3.670883 3.269747 3.847778 4.606386 6 7 8 9 10 6 C 0.000000 7 H 4.873287 0.000000 8 H 2.181704 4.761664 0.000000 9 H 3.440484 2.439978 2.491215 0.000000 10 C 4.227471 1.082072 4.585648 2.654211 0.000000 11 C 3.682329 3.992005 5.301147 4.644018 2.911239 12 H 2.132921 5.598189 4.305351 5.007304 4.650370 13 H 1.088017 5.931886 2.461420 4.306687 5.313412 14 H 4.611788 3.720805 6.007810 4.926732 2.691466 15 H 4.046363 5.059764 5.926898 5.591642 3.982258 16 H 4.932545 1.802538 5.560748 3.711737 1.083085 17 O 4.706689 3.752650 5.906008 4.850139 2.937566 18 S 4.901055 2.861393 5.562914 4.108067 2.404317 19 O 4.869064 3.227552 5.118953 3.825623 3.090977 11 12 13 14 15 11 C 0.000000 12 H 2.645452 0.000000 13 H 4.580239 2.495506 0.000000 14 H 1.083712 3.720390 5.569189 0.000000 15 H 1.082633 2.445787 4.767981 1.805872 0.000000 16 H 2.705765 4.936672 6.014969 2.099770 3.730019 17 O 2.220657 4.096441 5.618637 2.189501 2.667069 18 S 3.191658 4.900974 5.869564 3.063620 3.903094 19 O 4.222003 5.320479 5.735288 4.320778 4.901555 16 17 18 19 16 H 0.000000 17 O 2.794604 0.000000 18 S 2.569331 1.436624 0.000000 19 O 3.632895 2.604947 1.421505 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6303822 0.7999863 0.6820473 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9007873711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000425 0.000194 0.000307 Rot= 1.000000 -0.000033 0.000039 -0.000057 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) = -0.628235216277E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-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=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.35D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.89D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.81D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=2.02D-08 Max=1.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.07D-09 Max=2.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008096 -0.000141087 -0.000188465 2 6 -0.000034778 -0.000056946 -0.000050533 3 6 -0.000400686 0.000183216 0.000374056 4 6 -0.000633265 0.000322312 0.000417624 5 6 -0.000444138 0.000090318 0.000093655 6 6 -0.000109280 -0.000149224 -0.000179742 7 1 -0.000153181 0.000040134 0.000229822 8 1 0.000014637 -0.000016794 -0.000032560 9 1 0.000005816 -0.000007805 -0.000017017 10 6 -0.001494042 0.000303526 0.002086179 11 6 -0.002034736 0.001287362 0.001708406 12 1 -0.000049177 0.000001017 -0.000002118 13 1 0.000007176 -0.000031149 -0.000037910 14 1 -0.000110328 0.000065007 -0.000081616 15 1 -0.000333438 0.000126427 0.000347254 16 1 -0.000070762 -0.000003287 0.000018923 17 8 0.003223625 -0.000471070 -0.001409936 18 16 0.002198172 -0.000766667 -0.003011598 19 8 0.000410289 -0.000775288 -0.000264423 ------------------------------------------------------------------- Cartesian Forces: Max 0.003223625 RMS 0.000888922 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001218 at pt 14 Maximum DWI gradient std dev = 0.022501501 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 0.79695 # 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 -2.555727 -1.166543 -0.214111 2 6 0 -1.472170 -1.395336 0.558609 3 6 0 -0.535677 -0.324153 0.913545 4 6 0 -0.815112 1.021933 0.382947 5 6 0 -1.989777 1.184401 -0.478799 6 6 0 -2.821931 0.157312 -0.751737 7 1 0 0.828206 -1.608031 1.952932 8 1 0 -3.258188 -1.961299 -0.464817 9 1 0 -1.255516 -2.387391 0.954376 10 6 0 0.591578 -0.605676 1.621607 11 6 0 0.024990 2.064498 0.590732 12 1 0 -2.164926 2.181831 -0.883442 13 1 0 -3.701998 0.279675 -1.379755 14 1 0 0.844330 2.057833 1.299533 15 1 0 -0.082009 3.013367 0.080874 16 1 0 1.200220 0.149327 2.103236 17 8 0 1.790794 1.126036 -0.457793 18 16 0 2.044605 -0.275575 -0.298541 19 8 0 1.783150 -1.386452 -1.143975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350385 0.000000 3 C 2.462079 1.466434 0.000000 4 C 2.859309 2.511129 1.473623 0.000000 5 C 2.432550 2.828281 2.515704 1.465892 0.000000 6 C 1.453444 2.439175 2.869134 2.462194 1.349773 7 H 4.042522 2.698352 2.142158 3.475925 4.653173 8 H 1.089927 2.134848 3.462975 3.948037 3.391827 9 H 2.132224 1.089836 2.185586 3.484820 3.918013 10 C 3.686457 2.452056 1.360629 2.482371 3.778819 11 C 4.212779 3.770009 2.474714 1.354950 2.444945 12 H 3.436909 3.918615 3.487632 2.184286 1.090541 13 H 2.182707 3.396329 3.955935 3.462972 2.135873 14 H 4.924237 4.223685 2.779796 2.160317 3.457963 15 H 4.866000 4.647304 3.469611 2.143478 2.701468 16 H 4.605296 3.451597 2.157055 2.789695 4.232536 17 O 4.920117 4.247037 3.065303 2.740151 3.781079 18 S 4.686578 3.788968 2.851204 3.213399 4.294212 19 O 4.442844 3.673688 3.277014 3.857820 4.613754 6 7 8 9 10 6 C 0.000000 7 H 4.873927 0.000000 8 H 2.182007 4.761189 0.000000 9 H 3.440928 2.438527 2.491256 0.000000 10 C 4.226932 1.081889 4.583839 2.651690 0.000000 11 C 3.680291 3.998526 5.300989 4.646638 2.917799 12 H 2.132529 5.600617 4.305345 5.008232 4.652288 13 H 1.088071 5.932367 2.460903 4.306586 5.312891 14 H 4.610982 3.723675 6.008079 4.928337 2.694791 15 H 4.044436 5.068571 5.927326 5.595383 3.990620 16 H 4.932406 1.802580 5.561208 3.712877 1.082793 17 O 4.722505 3.770052 5.918100 4.859876 2.959874 18 S 4.906724 2.885168 5.566770 4.113437 2.430478 19 O 4.872764 3.248360 5.119258 3.826022 3.110932 11 12 13 14 15 11 C 0.000000 12 H 2.642478 0.000000 13 H 4.578084 2.495419 0.000000 14 H 1.083402 3.719728 5.568620 0.000000 15 H 1.082477 2.441291 4.765588 1.804516 0.000000 16 H 2.708636 4.937157 6.014977 2.101188 3.733200 17 O 2.257914 4.116260 5.633569 2.202779 2.712853 18 S 3.216456 4.909288 5.873736 3.072343 3.934918 19 O 4.243747 5.328023 5.737458 4.326109 4.933303 16 17 18 19 16 H 0.000000 17 O 2.803856 0.000000 18 S 2.581097 1.433281 0.000000 19 O 3.639066 2.604516 1.420269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6213254 0.7961540 0.6795727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4949682174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000453 0.000205 0.000339 Rot= 1.000000 -0.000034 0.000045 -0.000060 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) = -0.676367895670E-02 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.45D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=6.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.82D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.65D-08 Max=9.71D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.81D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.72D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025783 -0.000170571 -0.000233135 2 6 -0.000055255 -0.000037739 -0.000054444 3 6 -0.000451930 0.000226393 0.000434876 4 6 -0.000712537 0.000376088 0.000484365 5 6 -0.000547301 0.000091701 0.000149098 6 6 -0.000133149 -0.000166602 -0.000202107 7 1 -0.000167042 0.000053580 0.000247569 8 1 0.000020895 -0.000021729 -0.000041182 9 1 0.000008076 -0.000005405 -0.000018047 10 6 -0.001622452 0.000415254 0.002182230 11 6 -0.002164695 0.001291261 0.001796234 12 1 -0.000060264 0.000002067 0.000005993 13 1 0.000007603 -0.000034869 -0.000043218 14 1 -0.000110152 0.000068469 -0.000058468 15 1 -0.000345394 0.000122619 0.000362866 16 1 -0.000078448 0.000013780 0.000033555 17 8 0.003500521 -0.000481966 -0.001438737 18 16 0.002426927 -0.000855672 -0.003296277 19 8 0.000458815 -0.000886659 -0.000311170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003500521 RMS 0.000959858 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000835 at pt 33 Maximum DWI gradient std dev = 0.015828940 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 1.06262 # 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 -2.555329 -1.167865 -0.215515 2 6 0 -1.472827 -1.395588 0.558092 3 6 0 -0.537975 -0.322949 0.916761 4 6 0 -0.819154 1.025043 0.386138 5 6 0 -1.993694 1.184846 -0.477883 6 6 0 -2.822746 0.156526 -0.753053 7 1 0 0.816642 -1.603899 1.970199 8 1 0 -3.256464 -1.963133 -0.468116 9 1 0 -1.254859 -2.387698 0.953105 10 6 0 0.580717 -0.602856 1.634991 11 6 0 0.010681 2.071816 0.601918 12 1 0 -2.169702 2.182113 -0.882612 13 1 0 -3.701651 0.277065 -1.383132 14 1 0 0.840895 2.061027 1.297483 15 1 0 -0.106706 3.025780 0.104299 16 1 0 1.196626 0.152933 2.105389 17 8 0 1.807373 1.123360 -0.464314 18 16 0 2.050344 -0.277408 -0.306325 19 8 0 1.785341 -1.390708 -1.145516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349865 0.000000 3 C 2.462854 1.467361 0.000000 4 C 2.860967 2.513227 1.475705 0.000000 5 C 2.433007 2.828991 2.517459 1.466838 0.000000 6 C 1.454121 2.439352 2.870253 2.463018 1.349255 7 H 4.041986 2.697982 2.141390 3.477990 4.654911 8 H 1.089885 2.134613 3.463852 3.949610 3.391822 9 H 2.131874 1.089875 2.185963 3.486846 3.918760 10 C 3.684887 2.450547 1.358556 2.483813 3.779909 11 C 4.212853 3.771685 2.476902 1.353115 2.443400 12 H 3.437452 3.919338 3.489357 2.184610 1.090562 13 H 2.182936 3.396142 3.957066 3.463896 2.135570 14 H 4.924351 4.224713 2.780210 2.158605 3.457530 15 H 4.866692 4.649808 3.472762 2.142421 2.699759 16 H 4.605243 3.452249 2.155954 2.789224 4.232763 17 O 4.934043 4.260297 3.082180 2.762531 3.801588 18 S 4.691842 3.796087 2.863111 3.226438 4.303703 19 O 4.444769 3.676678 3.284949 3.868489 4.621722 6 7 8 9 10 6 C 0.000000 7 H 4.874458 0.000000 8 H 2.182259 4.760737 0.000000 9 H 3.441267 2.437199 2.491294 0.000000 10 C 4.226461 1.081717 4.582289 2.649523 0.000000 11 C 3.678667 4.004079 5.300945 4.648891 2.923363 12 H 2.132195 5.602738 4.305337 5.008989 4.653943 13 H 1.088120 5.932776 2.460474 4.306479 5.312439 14 H 4.610215 3.726234 6.008290 4.929699 2.697754 15 H 4.042839 5.076228 5.927722 5.598614 3.997821 16 H 4.932145 1.802532 5.561535 3.713804 1.082513 17 O 4.738791 3.787657 5.930337 4.869689 2.981876 18 S 4.912725 2.909323 5.570463 4.118720 2.456507 19 O 4.876722 3.269787 5.119212 3.826358 3.130982 11 12 13 14 15 11 C 0.000000 12 H 2.640088 0.000000 13 H 4.576348 2.495315 0.000000 14 H 1.083136 3.719029 5.568029 0.000000 15 H 1.082337 2.437565 4.763561 1.803438 0.000000 16 H 2.710904 4.937397 6.014841 2.102398 3.735812 17 O 2.294455 4.136794 5.648875 2.217482 2.757938 18 S 3.240985 4.918347 5.878129 3.082733 3.966425 19 O 4.265210 5.336341 5.739774 4.332977 4.964599 16 17 18 19 16 H 0.000000 17 O 2.813914 0.000000 18 S 2.594300 1.430436 0.000000 19 O 3.646614 2.604815 1.419121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6124028 0.7922238 0.6770223 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0855831747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000474 0.000213 0.000363 Rot= 1.000000 -0.000034 0.000050 -0.000063 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) = -0.726372507393E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.12D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.93D-06 Max=7.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.47D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.79D-08 Max=8.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.61D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.40D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044034 -0.000188707 -0.000273190 2 6 -0.000067249 -0.000013681 -0.000050482 3 6 -0.000495948 0.000264353 0.000469455 4 6 -0.000772649 0.000397793 0.000526278 5 6 -0.000624055 0.000093208 0.000204932 6 6 -0.000153911 -0.000179761 -0.000211340 7 1 -0.000169976 0.000064475 0.000249493 8 1 0.000027098 -0.000025599 -0.000048564 9 1 0.000009913 -0.000002573 -0.000017765 10 6 -0.001639238 0.000510680 0.002144827 11 6 -0.002151434 0.001223062 0.001776735 12 1 -0.000069488 0.000003382 0.000015058 13 1 0.000007186 -0.000036734 -0.000045575 14 1 -0.000110615 0.000069211 -0.000034624 15 1 -0.000335450 0.000111285 0.000355102 16 1 -0.000084621 0.000028123 0.000045469 17 8 0.003582504 -0.000465543 -0.001380577 18 16 0.002520985 -0.000913533 -0.003381581 19 8 0.000482915 -0.000939442 -0.000343651 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582504 RMS 0.000975681 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= -0.0002739610 Current lowest Hessian eigenvalue = 0.0000129474 Pt 51 Step number 1 out of a maximum of 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000561 at pt 67 Maximum DWI gradient std dev = 0.012423019 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.32829 # 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 -2.554845 -1.169249 -0.217198 2 6 0 -1.473495 -1.395682 0.557644 3 6 0 -0.540683 -0.321451 0.920083 4 6 0 -0.823686 1.028107 0.389551 5 6 0 -1.998004 1.185346 -0.476588 6 6 0 -2.823712 0.155599 -0.754403 7 1 0 0.804960 -1.599107 1.987583 8 1 0 -3.254293 -1.965254 -0.471974 9 1 0 -1.254080 -2.387825 0.951865 10 6 0 0.570024 -0.599461 1.648058 11 6 0 -0.003204 2.078728 0.612896 12 1 0 -2.175154 2.182508 -0.881117 13 1 0 -3.701367 0.274322 -1.386642 14 1 0 0.836466 2.064491 1.296593 15 1 0 -0.130650 3.037376 0.127174 16 1 0 1.192196 0.157099 2.108258 17 8 0 1.824177 1.120878 -0.470517 18 16 0 2.056259 -0.279423 -0.314218 19 8 0 1.787625 -1.395147 -1.147202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349434 0.000000 3 C 2.463538 1.468152 0.000000 4 C 2.862417 2.515007 1.477452 0.000000 5 C 2.433407 2.829567 2.518911 1.467632 0.000000 6 C 1.454682 2.439472 2.871185 2.463738 1.348834 7 H 4.041550 2.697677 2.140728 3.479720 4.656385 8 H 1.089845 2.134424 3.464620 3.950986 3.391838 9 H 2.131578 1.089908 2.186285 3.488556 3.919368 10 C 3.683564 2.449273 1.356800 2.485005 3.780797 11 C 4.212990 3.773107 2.478732 1.351621 2.442199 12 H 3.437910 3.919924 3.490793 2.184881 1.090577 13 H 2.183119 3.395965 3.958011 3.464693 2.135323 14 H 4.924391 4.225489 2.780471 2.157063 3.457063 15 H 4.867341 4.651939 3.475421 2.141565 2.698436 16 H 4.605134 3.452744 2.154911 2.788618 4.232741 17 O 4.948200 4.273737 3.099459 2.785588 3.822730 18 S 4.697178 3.803333 2.875652 3.240218 4.313811 19 O 4.446682 3.679864 3.293555 3.879783 4.630297 6 7 8 9 10 6 C 0.000000 7 H 4.874909 0.000000 8 H 2.182472 4.760359 0.000000 9 H 3.441525 2.436069 2.491332 0.000000 10 C 4.226036 1.081556 4.580975 2.647694 0.000000 11 C 3.677390 4.008661 5.300973 4.650772 2.927943 12 H 2.131912 5.604564 4.305331 5.009605 4.655329 13 H 1.088163 5.933137 2.460121 4.306374 5.312032 14 H 4.609485 3.728325 6.008409 4.930754 2.700215 15 H 4.041584 5.082663 5.928105 5.601340 4.003826 16 H 4.931769 1.802436 5.561766 3.714586 1.082250 17 O 4.755547 3.805178 5.942649 4.879532 3.003470 18 S 4.919057 2.933530 5.573946 4.123914 2.482307 19 O 4.880935 3.291520 5.118778 3.826676 3.151055 11 12 13 14 15 11 C 0.000000 12 H 2.638221 0.000000 13 H 4.574980 2.495206 0.000000 14 H 1.082908 3.718361 5.567439 0.000000 15 H 1.082208 2.434635 4.761945 1.802598 0.000000 16 H 2.712517 4.937377 6.014568 2.103209 3.737728 17 O 2.330361 4.158161 5.664590 2.233530 2.802062 18 S 3.265242 4.928219 5.882770 3.094599 3.997319 19 O 4.286353 5.345469 5.742255 4.341190 4.995105 16 17 18 19 16 H 0.000000 17 O 2.824597 0.000000 18 S 2.608744 1.427983 0.000000 19 O 3.655410 2.605690 1.418051 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6036643 0.7882047 0.6743997 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6744463060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000488 0.000219 0.000379 Rot= 1.000000 -0.000033 0.000054 -0.000066 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) = -0.775908565095E-02 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.48D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.16D-07 Max=3.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.34D-08 Max=7.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.44D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063075 -0.000198796 -0.000306283 2 6 -0.000073309 0.000009762 -0.000042552 3 6 -0.000529230 0.000294026 0.000486643 4 6 -0.000813404 0.000400461 0.000548868 5 6 -0.000679485 0.000094935 0.000255030 6 6 -0.000170960 -0.000186925 -0.000210053 7 1 -0.000164529 0.000072177 0.000239788 8 1 0.000032900 -0.000028326 -0.000054578 9 1 0.000011275 0.000000206 -0.000016631 10 6 -0.001584841 0.000583598 0.002024559 11 6 -0.002055269 0.001118529 0.001688776 12 1 -0.000076962 0.000004791 0.000024052 13 1 0.000006041 -0.000037193 -0.000045465 14 1 -0.000109985 0.000067543 -0.000012954 15 1 -0.000312065 0.000097179 0.000331566 16 1 -0.000088349 0.000039711 0.000053850 17 8 0.003536275 -0.000442803 -0.001275071 18 16 0.002520031 -0.000944710 -0.003323225 19 8 0.000488788 -0.000944166 -0.000366321 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536275 RMS 0.000955346 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000366 at pt 33 Maximum DWI gradient std dev = 0.010533885 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.59397 # 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 -2.554249 -1.170704 -0.219168 2 6 0 -1.474173 -1.395628 0.557263 3 6 0 -0.543791 -0.319671 0.923542 4 6 0 -0.828710 1.031161 0.393193 5 6 0 -2.002744 1.185911 -0.474910 6 6 0 -2.824839 0.154549 -0.755771 7 1 0 0.793362 -1.593699 2.004817 8 1 0 -3.251640 -1.967664 -0.476425 9 1 0 -1.253182 -2.387776 0.950670 10 6 0 0.559516 -0.595516 1.660752 11 6 0 -0.016711 2.085261 0.623618 12 1 0 -2.181346 2.183041 -0.878908 13 1 0 -3.701189 0.271454 -1.390223 14 1 0 0.831139 2.068145 1.296770 15 1 0 -0.153654 3.048120 0.149216 16 1 0 1.187024 0.161850 2.111721 17 8 0 1.841221 1.118503 -0.476410 18 16 0 2.062342 -0.281619 -0.322164 19 8 0 1.789998 -1.399706 -1.149050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349074 0.000000 3 C 2.464139 1.468827 0.000000 4 C 2.863682 2.516515 1.478917 0.000000 5 C 2.433761 2.830038 2.520117 1.468300 0.000000 6 C 1.455148 2.439550 2.871960 2.464365 1.348492 7 H 4.041230 2.697473 2.140159 3.481141 4.657627 8 H 1.089808 2.134274 3.465289 3.952185 3.391869 9 H 2.131329 1.089937 2.186556 3.489998 3.919868 10 C 3.682455 2.448215 1.355306 2.485951 3.781496 11 C 4.213157 3.774280 2.480216 1.350395 2.441295 12 H 3.438301 3.920402 3.491988 2.185107 1.090587 13 H 2.183268 3.395801 3.958800 3.465380 2.135121 14 H 4.924334 4.225998 2.780540 2.155664 3.456599 15 H 4.867960 4.653727 3.477615 2.140877 2.697497 16 H 4.604983 3.453121 2.153916 2.787871 4.232491 17 O 4.962539 4.287326 3.117129 2.809336 3.844556 18 S 4.702551 3.810688 2.888799 3.254737 4.324569 19 O 4.448551 3.683250 3.302830 3.891691 4.639480 6 7 8 9 10 6 C 0.000000 7 H 4.875305 0.000000 8 H 2.182654 4.760090 0.000000 9 H 3.441724 2.435186 2.491371 0.000000 10 C 4.225640 1.081404 4.579871 2.646184 0.000000 11 C 3.676404 4.012316 5.301043 4.652299 2.931595 12 H 2.131672 5.606115 4.305330 5.010111 4.656455 13 H 1.088203 5.933471 2.459831 4.306277 5.311656 14 H 4.608791 3.729861 6.008416 4.931472 2.702102 15 H 4.040667 5.087886 5.928493 5.603594 4.008670 16 H 4.931289 1.802318 5.561930 3.715271 1.082008 17 O 4.772773 3.822373 5.954968 4.889364 3.024581 18 S 4.925728 2.957483 5.577181 4.129008 2.507783 19 O 4.885396 3.313276 5.117921 3.827017 3.171088 11 12 13 14 15 11 C 0.000000 12 H 2.636814 0.000000 13 H 4.573929 2.495101 0.000000 14 H 1.082717 3.717773 5.566868 0.000000 15 H 1.082085 2.432475 4.760751 1.801956 0.000000 16 H 2.713474 4.937103 6.014171 2.103512 3.738904 17 O 2.365712 4.180465 5.680743 2.250834 2.845058 18 S 3.289238 4.938967 5.887693 3.107765 4.027406 19 O 4.307150 5.355429 5.744917 4.350568 5.024583 16 17 18 19 16 H 0.000000 17 O 2.835768 0.000000 18 S 2.624241 1.425843 0.000000 19 O 3.665332 2.606999 1.417049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5951479 0.7841054 0.6717066 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2629078029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000497 0.000224 0.000388 Rot= 1.000000 -0.000032 0.000056 -0.000068 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) = -0.823515933826E-02 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.24D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.89D-07 Max=3.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.86D-08 Max=6.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.34D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081903 -0.000202879 -0.000331041 2 6 -0.000075057 0.000029976 -0.000033448 3 6 -0.000550528 0.000314458 0.000491127 4 6 -0.000835889 0.000391963 0.000556138 5 6 -0.000717149 0.000096499 0.000296588 6 6 -0.000184262 -0.000188079 -0.000200451 7 1 -0.000153336 0.000076542 0.000222363 8 1 0.000038043 -0.000029910 -0.000059104 9 1 0.000012234 0.000002673 -0.000015080 10 6 -0.001487541 0.000631879 0.001857550 11 6 -0.001915258 0.001001255 0.001559615 12 1 -0.000082729 0.000006067 0.000032255 13 1 0.000004378 -0.000036605 -0.000043466 14 1 -0.000107776 0.000064295 0.000004878 15 1 -0.000281938 0.000083186 0.000298865 16 1 -0.000089527 0.000048489 0.000058849 17 8 0.003408230 -0.000422116 -0.001148388 18 16 0.002455203 -0.000955323 -0.003164487 19 8 0.000480999 -0.000912368 -0.000382762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003408230 RMS 0.000912257 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000228 at pt 33 Maximum DWI gradient std dev = 0.009157080 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 1.85965 # 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 -2.553516 -1.172235 -0.221427 2 6 0 -1.474856 -1.395440 0.556945 3 6 0 -0.547284 -0.317621 0.927156 4 6 0 -0.834223 1.034231 0.397064 5 6 0 -2.007942 1.186551 -0.472845 6 6 0 -2.826137 0.153393 -0.757135 7 1 0 0.782021 -1.587740 2.021666 8 1 0 -3.248476 -1.970358 -0.481490 9 1 0 -1.252166 -2.387562 0.949527 10 6 0 0.549214 -0.591058 1.673022 11 6 0 -0.029883 2.091454 0.634030 12 1 0 -2.188330 2.183727 -0.875949 13 1 0 -3.701158 0.268468 -1.393813 14 1 0 0.825012 2.071947 1.297887 15 1 0 -0.175624 3.058034 0.170199 16 1 0 1.181200 0.167177 2.115673 17 8 0 1.858514 1.116160 -0.482002 18 16 0 2.068586 -0.284000 -0.330103 19 8 0 1.792454 -1.404317 -1.151087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348774 0.000000 3 C 2.464666 1.469401 0.000000 4 C 2.864785 2.517791 1.480147 0.000000 5 C 2.434078 2.830429 2.521123 1.468863 0.000000 6 C 1.455539 2.439600 2.872605 2.464908 1.348214 7 H 4.041030 2.697384 2.139674 3.482285 4.658666 8 H 1.089772 2.134153 3.465872 3.953230 3.391914 9 H 2.131118 1.089962 2.186782 3.491212 3.920284 10 C 3.681527 2.447349 1.354028 2.486672 3.782022 11 C 4.213336 3.775224 2.481384 1.349384 2.440643 12 H 3.438639 3.920799 3.492987 2.185293 1.090592 13 H 2.183390 3.395654 3.959459 3.465970 2.134957 14 H 4.924173 4.226246 2.780408 2.154391 3.456161 15 H 4.868564 4.655212 3.479390 2.140326 2.696913 16 H 4.604798 3.453410 2.152965 2.786993 4.232041 17 O 4.977013 4.301034 3.135173 2.833779 3.867107 18 S 4.707930 3.818132 2.902517 3.269986 4.336010 19 O 4.450346 3.686836 3.312759 3.904192 4.649259 6 7 8 9 10 6 C 0.000000 7 H 4.875662 0.000000 8 H 2.182812 4.759947 0.000000 9 H 3.441879 2.434567 2.491410 0.000000 10 C 4.225265 1.081261 4.578957 2.644965 0.000000 11 C 3.675658 4.015120 5.301137 4.653504 2.934405 12 H 2.131472 5.607417 4.305337 5.010533 4.657342 13 H 1.088238 5.933793 2.459592 4.306192 5.311302 14 H 4.608129 3.730819 6.008304 4.931860 2.703403 15 H 4.040063 5.091976 5.928899 5.605426 4.012448 16 H 4.930716 1.802197 5.562045 3.715893 1.081789 17 O 4.790467 3.839044 5.967239 4.899150 3.045158 18 S 4.932746 2.980906 5.580132 4.133983 2.532842 19 O 4.890096 3.334813 5.116614 3.827409 3.191023 11 12 13 14 15 11 C 0.000000 12 H 2.635801 0.000000 13 H 4.573149 2.495005 0.000000 14 H 1.082558 3.717296 5.566327 0.000000 15 H 1.081968 2.431013 4.759958 1.801477 0.000000 16 H 2.713822 4.936599 6.013665 2.103281 3.739370 17 O 2.400577 4.203788 5.697361 2.269286 2.886859 18 S 3.312991 4.950653 5.892932 3.122069 4.056596 19 O 4.327582 5.366227 5.747772 4.360943 5.052890 16 17 18 19 16 H 0.000000 17 O 2.847321 0.000000 18 S 2.640613 1.423956 0.000000 19 O 3.676268 2.608609 1.416112 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5868820 0.7799352 0.6689438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8519688775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000501 0.000228 0.000390 Rot= 1.000000 -0.000031 0.000058 -0.000071 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) = -0.868346481542E-02 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.64D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=7.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.65D-07 Max=3.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099082 -0.000202171 -0.000346775 2 6 -0.000073405 0.000046047 -0.000025235 3 6 -0.000559684 0.000326002 0.000485161 4 6 -0.000841831 0.000376997 0.000551045 5 6 -0.000739741 0.000097344 0.000328683 6 6 -0.000194163 -0.000184087 -0.000184456 7 1 -0.000138760 0.000077794 0.000200535 8 1 0.000042320 -0.000030405 -0.000062033 9 1 0.000012913 0.000004719 -0.000013473 10 6 -0.001367113 0.000656367 0.001669070 11 6 -0.001756632 0.000885876 0.001408676 12 1 -0.000086839 0.000007013 0.000039241 13 1 0.000002387 -0.000035272 -0.000040119 14 1 -0.000104038 0.000060322 0.000018200 15 1 -0.000249898 0.000070746 0.000262169 16 1 -0.000088446 0.000054539 0.000061023 17 8 0.003230830 -0.000406126 -0.001016884 18 16 0.002349822 -0.000950873 -0.002939639 19 8 0.000463198 -0.000854832 -0.000395187 ------------------------------------------------------------------- Cartesian Forces: Max 0.003230830 RMS 0.000855890 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000131 at pt 33 Maximum DWI gradient std dev = 0.008089435 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.12533 # 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 -2.552633 -1.173841 -0.223966 2 6 0 -1.475536 -1.395127 0.556678 3 6 0 -0.551138 -0.315312 0.930927 4 6 0 -0.840213 1.037341 0.401153 5 6 0 -2.013619 1.187273 -0.470392 6 6 0 -2.827620 0.152147 -0.758467 7 1 0 0.771074 -1.581310 2.037929 8 1 0 -3.244792 -1.973325 -0.487167 9 1 0 -1.251021 -2.387193 0.948423 10 6 0 0.539141 -0.586141 1.684826 11 6 0 -0.042767 2.097360 0.644079 12 1 0 -2.196146 2.184576 -0.872221 13 1 0 -3.701315 0.265374 -1.397348 14 1 0 0.818183 2.075888 1.299788 15 1 0 -0.196554 3.067177 0.189965 16 1 0 1.174808 0.173050 2.120027 17 8 0 1.876060 1.113786 -0.487307 18 16 0 2.074988 -0.286573 -0.337966 19 8 0 1.794979 -1.408915 -1.153341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348523 0.000000 3 C 2.465124 1.469889 0.000000 4 C 2.865744 2.518874 1.481181 0.000000 5 C 2.434363 2.830760 2.521965 1.469338 0.000000 6 C 1.455869 2.439631 2.873141 2.465375 1.347987 7 H 4.040945 2.697411 2.139264 3.483190 4.659532 8 H 1.089739 2.134056 3.466377 3.954140 3.391968 9 H 2.130942 1.089984 2.186969 3.492235 3.920637 10 C 3.680754 2.446650 1.352930 2.487193 3.782400 11 C 4.213513 3.775968 2.482279 1.348545 2.440197 12 H 3.438936 3.921136 3.493828 2.185448 1.090594 13 H 2.183491 3.395523 3.960010 3.466475 2.134822 14 H 4.923918 4.226263 2.780096 2.153230 3.455760 15 H 4.869157 4.656440 3.480803 2.139890 2.696634 16 H 4.604589 3.453630 2.152056 2.786007 4.231429 17 O 4.991584 4.314829 3.153569 2.858906 3.890410 18 S 4.713292 3.825637 2.916753 3.285946 4.348156 19 O 4.452048 3.690613 3.323312 3.917252 4.659617 6 7 8 9 10 6 C 0.000000 7 H 4.875993 0.000000 8 H 2.182949 4.759934 0.000000 9 H 3.442003 2.434203 2.491451 0.000000 10 C 4.224906 1.081127 4.578207 2.644004 0.000000 11 C 3.675105 4.017184 5.301241 4.654430 2.936487 12 H 2.131305 5.608499 4.305352 5.010895 4.658021 13 H 1.088271 5.934108 2.459393 4.306123 5.310965 14 H 4.607501 3.731242 6.008085 4.931952 2.704167 15 H 4.039731 5.095067 5.929327 5.606899 4.015295 16 H 4.930071 1.802087 5.562126 3.716470 1.081593 17 O 4.808626 3.855043 5.979413 4.908850 3.065170 18 S 4.940127 3.003566 5.582781 4.138808 2.557392 19 O 4.895024 3.355936 5.114845 3.827866 3.210807 11 12 13 14 15 11 C 0.000000 12 H 2.635112 0.000000 13 H 4.572589 2.494920 0.000000 14 H 1.082428 3.716936 5.565821 0.000000 15 H 1.081857 2.430143 4.759519 1.801125 0.000000 16 H 2.713648 4.935901 6.013072 2.102562 3.739218 17 O 2.435026 4.228193 5.714464 2.288767 2.927484 18 S 3.336531 4.963324 5.898526 3.137359 4.084881 19 O 4.347643 5.377852 5.750830 4.372165 5.079969 16 17 18 19 16 H 0.000000 17 O 2.859184 0.000000 18 S 2.657688 1.422280 0.000000 19 O 3.688112 2.610402 1.415236 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5788893 0.7757033 0.6661113 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4423995016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000503 0.000232 0.000386 Rot= 1.000000 -0.000030 0.000058 -0.000073 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) = -0.909971918998E-02 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.69D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.44D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.86D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.25D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.57D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113262 -0.000197550 -0.000353336 2 6 -0.000068855 0.000057984 -0.000019426 3 6 -0.000557190 0.000329629 0.000470020 4 6 -0.000833331 0.000358454 0.000535842 5 6 -0.000749553 0.000096975 0.000351339 6 6 -0.000201288 -0.000176095 -0.000163704 7 1 -0.000122722 0.000076450 0.000176906 8 1 0.000045583 -0.000029909 -0.000063304 9 1 0.000013446 0.000006326 -0.000012095 10 6 -0.001237221 0.000660022 0.001476226 11 6 -0.001595279 0.000780464 0.001249885 12 1 -0.000089375 0.000007497 0.000044790 13 1 0.000000218 -0.000033432 -0.000035883 14 1 -0.000099116 0.000056282 0.000027043 15 1 -0.000219048 0.000060342 0.000225244 16 1 -0.000085580 0.000058073 0.000061028 17 8 0.003026815 -0.000394652 -0.000890004 18 16 0.002220825 -0.000935692 -0.002675856 19 8 0.000438408 -0.000781167 -0.000404715 ------------------------------------------------------------------- Cartesian Forces: Max 0.003026815 RMS 0.000792908 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 33 Maximum DWI gradient std dev = 0.007238980 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.39102 # 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 -2.551596 -1.175518 -0.226765 2 6 0 -1.476197 -1.394702 0.556444 3 6 0 -0.555319 -0.312762 0.934836 4 6 0 -0.846658 1.040508 0.405443 5 6 0 -2.019789 1.188077 -0.467554 6 6 0 -2.829303 0.150828 -0.759737 7 1 0 0.760621 -1.574495 2.053452 8 1 0 -3.240595 -1.976544 -0.493421 9 1 0 -1.249728 -2.386683 0.947331 10 6 0 0.529316 -0.580824 1.696132 11 6 0 -0.055412 2.103040 0.653712 12 1 0 -2.204820 2.185584 -0.867722 13 1 0 -3.701705 0.262185 -1.400760 14 1 0 0.810742 2.079987 1.302301 15 1 0 -0.216509 3.075638 0.208419 16 1 0 1.167930 0.179415 2.124711 17 8 0 1.893859 1.111329 -0.492339 18 16 0 2.081542 -0.289347 -0.345685 19 8 0 1.797562 -1.413442 -1.155841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348311 0.000000 3 C 2.465520 1.470303 0.000000 4 C 2.866578 2.519795 1.482051 0.000000 5 C 2.434621 2.831044 2.522675 1.469740 0.000000 6 C 1.456150 2.439650 2.873586 2.465776 1.347802 7 H 4.040959 2.697538 2.138918 3.483894 4.660252 8 H 1.089709 2.133977 3.466814 3.954932 3.392029 9 H 2.130793 1.090002 2.187123 3.493099 3.920943 10 C 3.680111 2.446093 1.351984 2.487549 3.782655 11 C 4.213683 3.776545 2.482949 1.347844 2.439912 12 H 3.439199 3.921427 3.494539 2.185578 1.090593 13 H 2.183576 3.395410 3.960470 3.466907 2.134711 14 H 4.923584 4.226093 2.779641 2.152173 3.455401 15 H 4.869738 4.657454 3.481915 2.139547 2.696599 16 H 4.604362 3.453796 2.151191 2.784947 4.230696 17 O 5.006223 4.328674 3.172276 2.884694 3.914479 18 S 4.718624 3.833165 2.931436 3.302584 4.361026 19 O 4.453647 3.694560 3.334438 3.930824 4.670526 6 7 8 9 10 6 C 0.000000 7 H 4.876302 0.000000 8 H 2.183070 4.760035 0.000000 9 H 3.442106 2.434062 2.491491 0.000000 10 C 4.224562 1.081000 4.577598 2.643261 0.000000 11 C 3.674703 4.018637 5.301350 4.655127 2.937970 12 H 2.131168 5.609393 4.305374 5.011212 4.658525 13 H 1.088300 5.934419 2.459226 4.306068 5.310644 14 H 4.606906 3.731216 6.007778 4.931803 2.704481 15 H 4.039620 5.097319 5.929774 5.608073 4.017369 16 H 4.929373 1.801992 5.562181 3.717008 1.081420 17 O 4.827247 3.870262 5.991459 4.918422 3.084601 18 S 4.947887 3.025276 5.585123 4.143437 2.581352 19 O 4.900175 3.376500 5.112623 3.828382 3.230395 11 12 13 14 15 11 C 0.000000 12 H 2.634678 0.000000 13 H 4.572205 2.494847 0.000000 14 H 1.082323 3.716687 5.565351 0.000000 15 H 1.081751 2.429744 4.759366 1.800873 0.000000 16 H 2.713067 4.935059 6.012415 2.101455 3.738576 17 O 2.469125 4.253716 5.732069 2.309149 2.967022 18 S 3.359892 4.977017 5.904516 3.153495 4.112322 19 O 4.367338 5.390275 5.754099 4.384099 5.105833 16 17 18 19 16 H 0.000000 17 O 2.871304 0.000000 18 S 2.675309 1.420783 0.000000 19 O 3.700764 2.612275 1.414422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5711883 0.7714198 0.6632090 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.0348191573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000504 0.000236 0.000378 Rot= 1.000000 -0.000028 0.000058 -0.000075 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) = -0.948245977241E-02 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=7.38D-08 Max=6.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=9.79D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.49D-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 0.000123427 -0.000189709 -0.000351124 2 6 -0.000061675 0.000066216 -0.000016968 3 6 -0.000544119 0.000326644 0.000446743 4 6 -0.000812760 0.000338122 0.000512446 5 6 -0.000748612 0.000095094 0.000365029 6 6 -0.000206410 -0.000165267 -0.000139561 7 1 -0.000106641 0.000073174 0.000153367 8 1 0.000047745 -0.000028566 -0.000062951 9 1 0.000013982 0.000007522 -0.000011141 10 6 -0.001107059 0.000647018 0.001290019 11 6 -0.001440690 0.000688421 0.001093076 12 1 -0.000090450 0.000007452 0.000048835 13 1 -0.000002040 -0.000031278 -0.000031110 14 1 -0.000093442 0.000052558 0.000031955 15 1 -0.000191094 0.000051896 0.000190555 16 1 -0.000081452 0.000059456 0.000059466 17 8 0.002812028 -0.000386485 -0.000772481 18 16 0.002080030 -0.000912963 -0.002394609 19 8 0.000409233 -0.000699305 -0.000411547 ------------------------------------------------------------------- Cartesian Forces: Max 0.002812028 RMS 0.000727930 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 25 Maximum DWI gradient std dev = 0.006569793 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.65670 # 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 -2.550410 -1.177257 -0.229792 2 6 0 -1.476818 -1.394174 0.556213 3 6 0 -0.559783 -0.309987 0.938850 4 6 0 -0.853529 1.043741 0.409900 5 6 0 -2.026458 1.188961 -0.464339 6 6 0 -2.831206 0.149448 -0.760906 7 1 0 0.750726 -1.567379 2.068123 8 1 0 -3.235913 -1.979989 -0.500191 9 1 0 -1.248254 -2.386045 0.946204 10 6 0 0.519757 -0.575165 1.706914 11 6 0 -0.067866 2.108555 0.662886 12 1 0 -2.214357 2.186743 -0.862471 13 1 0 -3.702374 0.258914 -1.403976 14 1 0 0.802777 2.084280 1.305251 15 1 0 -0.235603 3.083517 0.225526 16 1 0 1.160639 0.186213 2.129661 17 8 0 1.911906 1.108746 -0.497108 18 16 0 2.088244 -0.292328 -0.353193 19 8 0 1.800189 -1.417843 -1.158612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348131 0.000000 3 C 2.465862 1.470655 0.000000 4 C 2.867307 2.520581 1.482786 0.000000 5 C 2.434857 2.831293 2.523275 1.470083 0.000000 6 C 1.456391 2.439660 2.873954 2.466121 1.347649 7 H 4.041053 2.697744 2.138628 3.484435 4.660850 8 H 1.089682 2.133913 3.467191 3.955624 3.392095 9 H 2.130668 1.090019 2.187250 3.493832 3.921212 10 C 3.679575 2.445649 1.351166 2.487774 3.782815 11 C 4.213842 3.776988 2.483442 1.347255 2.439748 12 H 3.439435 3.921683 3.495144 2.185689 1.090589 13 H 2.183648 3.395312 3.960853 3.467278 2.134620 14 H 4.923195 4.225785 2.779089 2.151214 3.455085 15 H 4.870303 4.658293 3.482786 2.139278 2.696742 16 H 4.604124 3.453917 2.150372 2.783848 4.229885 17 O 5.020910 4.342528 3.191242 2.911102 3.939317 18 S 4.723922 3.840670 2.946478 3.319852 4.374625 19 O 4.455143 3.698643 3.346066 3.944850 4.681951 6 7 8 9 10 6 C 0.000000 7 H 4.876591 0.000000 8 H 2.183177 4.760228 0.000000 9 H 3.442192 2.434099 2.491531 0.000000 10 C 4.224234 1.080882 4.577105 2.642693 0.000000 11 C 3.674416 4.019611 5.301458 4.655643 2.938988 12 H 2.131053 5.610128 4.305401 5.011492 4.658890 13 H 1.088327 5.934722 2.459085 4.306026 5.310340 14 H 4.606344 3.730858 6.007405 4.931476 2.704457 15 H 4.039674 5.098906 5.930229 5.609006 4.018835 16 H 4.928647 1.801916 5.562214 3.717506 1.081269 17 O 4.846334 3.884636 6.003360 4.927812 3.103442 18 S 4.956045 3.045896 5.587168 4.147807 2.604648 19 O 4.905547 3.396403 5.109975 3.828926 3.249747 11 12 13 14 15 11 C 0.000000 12 H 2.634436 0.000000 13 H 4.571952 2.494784 0.000000 14 H 1.082238 3.716533 5.564913 0.000000 15 H 1.081652 2.429694 4.759429 1.800697 0.000000 16 H 2.712204 4.934124 6.011720 2.100090 3.737592 17 O 2.502938 4.280376 5.750197 2.330307 3.005614 18 S 3.383115 4.991747 5.910945 3.170352 4.139023 19 O 4.386680 5.403454 5.757596 4.396626 5.130548 16 17 18 19 16 H 0.000000 17 O 2.883641 0.000000 18 S 2.693328 1.419443 0.000000 19 O 3.714130 2.614139 1.413668 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5637959 0.7670945 0.6602371 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.6297700386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000504 0.000239 0.000366 Rot= 1.000000 -0.000027 0.000057 -0.000077 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) = -0.983205430413E-02 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.62D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.70D-05 Max=7.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.10D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.30D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=1.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129024 -0.000179291 -0.000341062 2 6 -0.000052076 0.000071281 -0.000018255 3 6 -0.000522069 0.000318417 0.000416573 4 6 -0.000782642 0.000317071 0.000482578 5 6 -0.000738746 0.000091662 0.000370492 6 6 -0.000210324 -0.000152681 -0.000113162 7 1 -0.000091440 0.000068657 0.000131163 8 1 0.000048778 -0.000026553 -0.000061109 9 1 0.000014613 0.000008365 -0.000010730 10 6 -0.000982537 0.000621988 0.001116926 11 6 -0.001297896 0.000610153 0.000944910 12 1 -0.000090211 0.000006887 0.000051415 13 1 -0.000004351 -0.000028961 -0.000026049 14 1 -0.000087420 0.000049288 0.000033758 15 1 -0.000166733 0.000045091 0.000159488 16 1 -0.000076517 0.000059144 0.000056848 17 8 0.002597282 -0.000380161 -0.000666033 18 16 0.001935417 -0.000884810 -0.002112322 19 8 0.000377847 -0.000615550 -0.000415430 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597282 RMS 0.000664061 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 72 Maximum DWI gradient std dev = 0.006071322 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 2.92238 # 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 -2.549093 -1.179044 -0.233004 2 6 0 -1.477370 -1.393555 0.555946 3 6 0 -0.564478 -0.307007 0.942916 4 6 0 -0.860788 1.047048 0.414483 5 6 0 -2.033622 1.189919 -0.460765 6 6 0 -2.833355 0.148024 -0.761931 7 1 0 0.741426 -1.560039 2.081872 8 1 0 -3.230796 -1.983624 -0.507385 9 1 0 -1.246555 -2.385297 0.944978 10 6 0 0.510476 -0.569223 1.717157 11 6 0 -0.080178 2.113964 0.671571 12 1 0 -2.224750 2.188032 -0.856509 13 1 0 -3.703377 0.255578 -1.406916 14 1 0 0.794358 2.088808 1.308475 15 1 0 -0.253978 3.090917 0.241306 16 1 0 1.153004 0.193384 2.134827 17 8 0 1.930195 1.106004 -0.501619 18 16 0 2.095087 -0.295525 -0.360432 19 8 0 1.802845 -1.422074 -1.161673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347979 0.000000 3 C 2.466158 1.470954 0.000000 4 C 2.867943 2.521255 1.483409 0.000000 5 C 2.435071 2.831511 2.523785 1.470378 0.000000 6 C 1.456599 2.439664 2.874258 2.466418 1.347523 7 H 4.041202 2.698003 2.138385 3.484849 4.661347 8 H 1.089657 2.133860 3.467517 3.956229 3.392163 9 H 2.130561 1.090034 2.187355 3.494457 3.921448 10 C 3.679126 2.445294 1.350456 2.487901 3.782903 11 C 4.213989 3.777328 2.483802 1.346758 2.439669 12 H 3.439645 3.921909 3.495662 2.185785 1.090584 13 H 2.183708 3.395228 3.961174 3.467597 2.134544 14 H 4.922772 4.225387 2.778488 2.150348 3.454806 15 H 4.870842 4.658989 3.483469 2.139068 2.697004 16 H 4.603879 3.453999 2.149601 2.782747 4.229038 17 O 5.035635 4.356345 3.210401 2.938079 3.964916 18 S 4.729191 3.848099 2.961778 3.337692 4.388945 19 O 4.456551 3.702816 3.358108 3.959263 4.693853 6 7 8 9 10 6 C 0.000000 7 H 4.876858 0.000000 8 H 2.183272 4.760486 0.000000 9 H 3.442265 2.434265 2.491569 0.000000 10 C 4.223923 1.080773 4.576706 2.642260 0.000000 11 C 3.674212 4.020233 5.301562 4.656021 2.939662 12 H 2.130957 5.610731 4.305430 5.011742 4.659149 13 H 1.088352 5.935012 2.458966 4.305996 5.310055 14 H 4.605815 3.730285 6.006989 4.931031 2.704207 15 H 4.039838 5.099990 5.930679 5.609749 4.019845 16 H 4.927913 1.801858 5.562225 3.717959 1.081138 17 O 4.865892 3.898125 6.015120 4.936959 3.121691 18 S 4.964622 3.065329 5.588945 4.151844 2.627219 19 O 4.911146 3.415585 5.106954 3.829440 3.268827 11 12 13 14 15 11 C 0.000000 12 H 2.634331 0.000000 13 H 4.571791 2.494727 0.000000 14 H 1.082171 3.716452 5.564504 0.000000 15 H 1.081560 2.429885 4.759636 1.800579 0.000000 16 H 2.711178 4.933146 6.011010 2.098599 3.736405 17 O 2.536525 4.308167 5.768875 2.352120 3.043424 18 S 3.406236 5.007508 5.917856 3.187818 4.165115 19 O 4.405692 5.417334 5.761349 4.409644 5.154217 16 17 18 19 16 H 0.000000 17 O 2.896161 0.000000 18 S 2.711617 1.418241 0.000000 19 O 3.728123 2.615925 1.412977 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5567282 0.7627374 0.6571963 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.2277639416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000504 0.000243 0.000352 Rot= 1.000000 -0.000025 0.000055 -0.000080 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) = -0.101499962537E-01 A.U. after 13 cycles NFock= 12 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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.64D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=7.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=3.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.17D-08 Max=6.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.15D-08 Max=9.31D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=1.92D-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 0.000129962 -0.000166939 -0.000324483 2 6 -0.000040361 0.000073735 -0.000023137 3 6 -0.000492997 0.000306258 0.000381068 4 6 -0.000745468 0.000296002 0.000447928 5 6 -0.000721623 0.000086845 0.000368658 6 6 -0.000213700 -0.000139246 -0.000085483 7 1 -0.000077646 0.000063519 0.000110999 8 1 0.000048732 -0.000024069 -0.000058028 9 1 0.000015400 0.000008922 -0.000010894 10 6 -0.000867077 0.000589335 0.000960192 11 6 -0.001168969 0.000544289 0.000809477 12 1 -0.000088820 0.000005868 0.000052637 13 1 -0.000006695 -0.000026601 -0.000020890 14 1 -0.000081370 0.000046451 0.000033339 15 1 -0.000145991 0.000039557 0.000132615 16 1 -0.000071206 0.000057603 0.000053560 17 8 0.002389658 -0.000374441 -0.000570628 18 16 0.001792137 -0.000852648 -0.001841041 19 8 0.000346033 -0.000534440 -0.000415890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002389658 RMS 0.000603277 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 69 Maximum DWI gradient std dev = 0.005742230 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.18806 # 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 -2.547668 -1.180865 -0.236351 2 6 0 -1.477822 -1.392853 0.555599 3 6 0 -0.569344 -0.303841 0.946974 4 6 0 -0.868392 1.050427 0.419143 5 6 0 -2.041269 1.190940 -0.456859 6 6 0 -2.835780 0.146569 -0.762766 7 1 0 0.732733 -1.552533 2.094664 8 1 0 -3.225311 -1.987411 -0.514895 9 1 0 -1.244573 -2.384456 0.943569 10 6 0 0.501483 -0.563044 1.726850 11 6 0 -0.092393 2.119319 0.679749 12 1 0 -2.235969 2.189427 -0.849893 13 1 0 -3.704774 0.252194 -1.409492 14 1 0 0.785548 2.093604 1.311837 15 1 0 -0.271782 3.097935 0.255816 16 1 0 1.145081 0.200874 2.140161 17 8 0 1.948721 1.103079 -0.505868 18 16 0 2.102061 -0.298939 -0.367352 19 8 0 1.805520 -1.426102 -1.165031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347848 0.000000 3 C 2.466414 1.471209 0.000000 4 C 2.868502 2.521834 1.483940 0.000000 5 C 2.435266 2.831701 2.524219 1.470633 0.000000 6 C 1.456778 2.439663 2.874511 2.466674 1.347418 7 H 4.041386 2.698291 2.138183 3.485165 4.661759 8 H 1.089634 2.133816 3.467799 3.956760 3.392232 9 H 2.130469 1.090047 2.187443 3.494991 3.921655 10 C 3.678747 2.445008 1.349838 2.487961 3.782940 11 C 4.214123 3.777590 2.484068 1.346336 2.439648 12 H 3.439834 3.922107 3.496105 2.185872 1.090578 13 H 2.183761 3.395154 3.961443 3.467873 2.134480 14 H 4.922333 4.224941 2.777877 2.149567 3.454560 15 H 4.871346 4.659569 3.484009 2.138903 2.697336 16 H 4.603630 3.454045 2.148880 2.781675 4.228187 17 O 5.050402 4.370079 3.229679 2.965560 3.991259 18 S 4.734442 3.855393 2.977227 3.356033 4.403968 19 O 4.457896 3.707022 3.370463 3.973992 4.706188 6 7 8 9 10 6 C 0.000000 7 H 4.877103 0.000000 8 H 2.183356 4.760780 0.000000 9 H 3.442326 2.434514 2.491603 0.000000 10 C 4.223631 1.080672 4.576378 2.641928 0.000000 11 C 3.674066 4.020611 5.301658 4.656298 2.940099 12 H 2.130876 5.611227 4.305461 5.011963 4.659329 13 H 1.088376 5.935285 2.458865 4.305973 5.309788 14 H 4.605316 3.729601 6.006548 4.930521 2.703833 15 H 4.040069 5.100712 5.931111 5.610343 4.020528 16 H 4.927188 1.801815 5.562215 3.718362 1.081025 17 O 4.885934 3.910712 6.026758 4.945796 3.139347 18 S 4.973641 3.083518 5.590492 4.155462 2.649016 19 O 4.916989 3.434017 5.103627 3.829845 3.287607 11 12 13 14 15 11 C 0.000000 12 H 2.634319 0.000000 13 H 4.571693 2.494677 0.000000 14 H 1.082117 3.716426 5.564119 0.000000 15 H 1.081475 2.430228 4.759930 1.800502 0.000000 16 H 2.710088 4.932166 6.010305 2.097096 3.735133 17 O 2.569938 4.337066 5.788139 2.374482 3.080625 18 S 3.429289 5.024272 5.925296 3.205799 4.190730 19 O 4.424399 5.431850 5.765395 4.423070 5.176959 16 17 18 19 16 H 0.000000 17 O 2.908828 0.000000 18 S 2.730063 1.417164 0.000000 19 O 3.742663 2.617586 1.412347 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5500018 0.7583582 0.6540877 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8293152797 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000505 0.000247 0.000337 Rot= 1.000000 -0.000024 0.000052 -0.000082 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) = -0.104384111353E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.11D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.56D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.10D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.01D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.05D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.12D-08 Max=9.08D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000126616 -0.000153302 -0.000303011 2 6 -0.000027059 0.000074084 -0.000031012 3 6 -0.000458965 0.000291374 0.000342011 4 6 -0.000703580 0.000275349 0.000410134 5 6 -0.000698774 0.000080978 0.000360693 6 6 -0.000216958 -0.000125718 -0.000057445 7 1 -0.000065463 0.000058247 0.000093168 8 1 0.000047704 -0.000021313 -0.000054009 9 1 0.000016341 0.000009263 -0.000011584 10 6 -0.000762360 0.000552742 0.000820851 11 6 -0.001054076 0.000488741 0.000688781 12 1 -0.000086464 0.000004501 0.000052687 13 1 -0.000009065 -0.000024289 -0.000015766 14 1 -0.000075496 0.000043935 0.000031484 15 1 -0.000128539 0.000034968 0.000109944 16 1 -0.000065839 0.000055245 0.000049885 17 8 0.002193440 -0.000368403 -0.000485392 18 16 0.001653400 -0.000817393 -0.001588886 19 8 0.000315137 -0.000459011 -0.000412531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193440 RMS 0.000546716 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005573998 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.45374 # 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 -2.546169 -1.182702 -0.239776 2 6 0 -1.478139 -1.392081 0.555120 3 6 0 -0.574322 -0.300510 0.950957 4 6 0 -0.876298 1.053878 0.423824 5 6 0 -2.049382 1.192013 -0.452654 6 6 0 -2.838512 0.145097 -0.763362 7 1 0 0.724646 -1.544906 2.106495 8 1 0 -3.219535 -1.991309 -0.522600 9 1 0 -1.242249 -2.383543 0.941887 10 6 0 0.492783 -0.556667 1.735990 11 6 0 -0.104550 2.124660 0.687416 12 1 0 -2.247973 2.190898 -0.842696 13 1 0 -3.706632 0.248778 -1.411612 14 1 0 0.776396 2.098693 1.315225 15 1 0 -0.289155 3.104654 0.269144 16 1 0 1.136919 0.208643 2.145619 17 8 0 1.967476 1.099955 -0.509845 18 16 0 2.109155 -0.302569 -0.373918 19 8 0 1.808206 -1.429905 -1.168688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347734 0.000000 3 C 2.466635 1.471428 0.000000 4 C 2.868993 2.522334 1.484393 0.000000 5 C 2.435444 2.831867 2.524589 1.470857 0.000000 6 C 1.456934 2.439657 2.874719 2.466896 1.347330 7 H 4.041585 2.698589 2.138015 3.485409 4.662102 8 H 1.089613 2.133780 3.468044 3.957227 3.392299 9 H 2.130389 1.090059 2.187518 3.495450 3.921837 10 C 3.678424 2.444771 1.349299 2.487975 3.782942 11 C 4.214241 3.777793 2.484268 1.345975 2.439663 12 H 3.440002 3.922280 3.496486 2.185951 1.090570 13 H 2.183806 3.395090 3.961668 3.468112 2.134425 14 H 4.921892 4.224476 2.777284 2.148867 3.454342 15 H 4.871811 4.660054 3.484442 2.138773 2.697701 16 H 4.603378 3.454061 2.148208 2.780655 4.227357 17 O 5.065220 4.383681 3.248997 2.993478 4.018320 18 S 4.739691 3.862490 2.992715 3.374799 4.419661 19 O 4.459212 3.711200 3.383026 3.988964 4.718913 6 7 8 9 10 6 C 0.000000 7 H 4.877324 0.000000 8 H 2.183433 4.761091 0.000000 9 H 3.442376 2.434810 2.491633 0.000000 10 C 4.223359 1.080579 4.576105 2.641668 0.000000 11 C 3.673958 4.020829 5.301743 4.656502 2.940380 12 H 2.130806 5.611633 4.305491 5.012159 4.659451 13 H 1.088398 5.935537 2.458779 4.305956 5.309541 14 H 4.604847 3.728888 6.006096 4.929985 2.703409 15 H 4.040330 5.101183 5.931512 5.610818 4.020988 16 H 4.926486 1.801787 5.562183 3.718715 1.080929 17 O 4.906480 3.922391 6.038308 4.954253 3.156405 18 S 4.983120 3.100438 5.591859 4.158570 2.670007 19 O 4.923100 3.451688 5.100077 3.830043 3.306061 11 12 13 14 15 11 C 0.000000 12 H 2.634367 0.000000 13 H 4.571635 2.494631 0.000000 14 H 1.082074 3.716440 5.563754 0.000000 15 H 1.081397 2.430660 4.760265 1.800456 0.000000 16 H 2.709008 4.931212 6.009616 2.095667 3.733862 17 O 2.603219 4.367031 5.808028 2.397297 3.117375 18 S 3.452298 5.041993 5.933310 3.224207 4.215992 19 O 4.442825 5.446933 5.769786 4.436831 5.198896 16 17 18 19 16 H 0.000000 17 O 2.921601 0.000000 18 S 2.748572 1.416200 0.000000 19 O 3.757672 2.619090 1.411778 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5436329 0.7539662 0.6509131 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.4349547218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000506 0.000252 0.000321 Rot= 1.000000 -0.000022 0.000049 -0.000084 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) = -0.106997187902E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.13D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.50D-05 Max=7.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.07D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.94D-08 Max=6.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.10D-08 Max=8.84D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.22D-09 Max=1.98D-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 0.000119628 -0.000138991 -0.000278346 2 6 -0.000012798 0.000072835 -0.000040982 3 6 -0.000422048 0.000274749 0.000301244 4 6 -0.000659027 0.000255390 0.000370822 5 6 -0.000671620 0.000074465 0.000347923 6 6 -0.000220258 -0.000112703 -0.000029907 7 1 -0.000054913 0.000053171 0.000077711 8 1 0.000045854 -0.000018469 -0.000049403 9 1 0.000017386 0.000009477 -0.000012692 10 6 -0.000668808 0.000514924 0.000698514 11 6 -0.000952274 0.000441401 0.000583200 12 1 -0.000083338 0.000002920 0.000051771 13 1 -0.000011408 -0.000022096 -0.000010817 14 1 -0.000069927 0.000041619 0.000028816 15 1 -0.000113885 0.000031067 0.000091152 16 1 -0.000060639 0.000052400 0.000046019 17 8 0.002010834 -0.000361529 -0.000409210 18 16 0.001521142 -0.000779750 -0.001360638 19 8 0.000286100 -0.000390880 -0.000405177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010834 RMS 0.000494907 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005556584 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.71943 # 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 -2.544632 -1.184540 -0.243226 2 6 0 -1.478288 -1.391250 0.554460 3 6 0 -0.579355 -0.297035 0.954797 4 6 0 -0.884459 1.057392 0.428471 5 6 0 -2.057936 1.193125 -0.448186 6 6 0 -2.841585 0.143621 -0.763673 7 1 0 0.717155 -1.537187 2.117377 8 1 0 -3.213553 -1.995280 -0.530381 9 1 0 -1.239519 -2.382575 0.939841 10 6 0 0.484381 -0.550121 1.744575 11 6 0 -0.116679 2.130015 0.694575 12 1 0 -2.260708 2.192417 -0.835001 13 1 0 -3.709016 0.245348 -1.413188 14 1 0 0.766943 2.104085 1.318553 15 1 0 -0.306216 3.111145 0.281388 16 1 0 1.128558 0.216660 2.151160 17 8 0 1.986452 1.096626 -0.513530 18 16 0 2.116354 -0.306409 -0.380106 19 8 0 1.810897 -1.433473 -1.172632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347636 0.000000 3 C 2.466827 1.471616 0.000000 4 C 2.869426 2.522767 1.484783 0.000000 5 C 2.435604 2.832011 2.524904 1.471054 0.000000 6 C 1.457071 2.439648 2.874892 2.467089 1.347255 7 H 4.041789 2.698884 2.137875 3.485601 4.662387 8 H 1.089594 2.133748 3.468255 3.957636 3.392364 9 H 2.130318 1.090071 2.187582 3.495846 3.921996 10 C 3.678145 2.444573 1.348827 2.487960 3.782919 11 C 4.214344 3.777952 2.484423 1.345667 2.439702 12 H 3.440152 3.922429 3.496812 2.186025 1.090563 13 H 2.183845 3.395032 3.961857 3.468320 2.134379 14 H 4.921456 4.224010 2.776727 2.148241 3.454151 15 H 4.872230 4.660459 3.484792 2.138668 2.698074 16 H 4.603125 3.454050 2.147587 2.779698 4.226562 17 O 5.080108 4.397107 3.268278 3.021760 4.046067 18 S 4.744959 3.869334 3.008139 3.393910 4.435982 19 O 4.460537 3.715288 3.395695 4.004107 4.731988 6 7 8 9 10 6 C 0.000000 7 H 4.877520 0.000000 8 H 2.183502 4.761402 0.000000 9 H 3.442418 2.435127 2.491659 0.000000 10 C 4.223107 1.080493 4.575874 2.641461 0.000000 11 C 3.673876 4.020948 5.301812 4.656651 2.940562 12 H 2.130745 5.611965 4.305521 5.012329 4.659532 13 H 1.088418 5.935766 2.458708 4.305943 5.309314 14 H 4.604407 3.728198 6.005639 4.929445 2.702988 15 H 4.040600 5.101484 5.931876 5.611201 4.021297 16 H 4.925811 1.801769 5.562128 3.719019 1.080846 17 O 4.927549 3.933162 6.049812 4.962259 3.172859 18 S 4.993077 3.116086 5.593101 4.161082 2.690167 19 O 4.929509 3.468600 5.096392 3.829931 3.324162 11 12 13 14 15 11 C 0.000000 12 H 2.634456 0.000000 13 H 4.571599 2.494589 0.000000 14 H 1.082040 3.716486 5.563409 0.000000 15 H 1.081325 2.431136 4.760612 1.800432 0.000000 16 H 2.707985 4.930303 6.008953 2.094366 3.732649 17 O 2.636394 4.398008 5.828586 2.420477 3.153809 18 S 3.475276 5.060606 5.941939 3.242967 4.241002 19 O 4.460993 5.462512 5.774578 4.450860 5.220143 16 17 18 19 16 H 0.000000 17 O 2.934433 0.000000 18 S 2.767065 1.415339 0.000000 19 O 3.773078 2.620426 1.411267 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5376376 0.7495699 0.6476752 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0452266383 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000509 0.000257 0.000306 Rot= 1.000000 -0.000020 0.000045 -0.000087 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) = -0.109364097401E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.15D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.93D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.83D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=8.59D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109879 -0.000124548 -0.000252125 2 6 0.000001634 0.000070454 -0.000051994 3 6 -0.000384063 0.000257230 0.000260477 4 6 -0.000613529 0.000236290 0.000331454 5 6 -0.000641454 0.000067714 0.000331774 6 6 -0.000223469 -0.000100648 -0.000003701 7 1 -0.000045885 0.000048469 0.000064478 8 1 0.000043365 -0.000015681 -0.000044527 9 1 0.000018450 0.000009641 -0.000014078 10 6 -0.000586087 0.000477651 0.000592020 11 6 -0.000862100 0.000400409 0.000491984 12 1 -0.000079641 0.000001253 0.000050138 13 1 -0.000013658 -0.000020074 -0.000006148 14 1 -0.000064697 0.000039406 0.000025755 15 1 -0.000101526 0.000027672 0.000075736 16 1 -0.000055738 0.000049294 0.000042094 17 8 0.001842554 -0.000353595 -0.000341025 18 16 0.001396502 -0.000740213 -0.001158305 19 8 0.000259462 -0.000330724 -0.000394006 ------------------------------------------------------------------- Cartesian Forces: Max 0.001842554 RMS 0.000447955 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.005668841 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 3.98511 # 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 -2.543092 -1.186363 -0.246650 2 6 0 -1.478240 -1.390368 0.553576 3 6 0 -0.584390 -0.293437 0.958432 4 6 0 -0.892831 1.060961 0.433032 5 6 0 -2.066907 1.194263 -0.443492 6 6 0 -2.845031 0.142149 -0.763655 7 1 0 0.710244 -1.529396 2.127337 8 1 0 -3.207449 -1.999287 -0.538130 9 1 0 -1.236329 -2.381569 0.937344 10 6 0 0.476275 -0.543429 1.752605 11 6 0 -0.128799 2.135402 0.701237 12 1 0 -2.274117 2.193954 -0.826884 13 1 0 -3.711988 0.241919 -1.414138 14 1 0 0.757231 2.109773 1.321754 15 1 0 -0.323063 3.117461 0.292649 16 1 0 1.120033 0.224899 2.156740 17 8 0 2.005639 1.093090 -0.516900 18 16 0 2.123643 -0.310450 -0.385904 19 8 0 1.813590 -1.436802 -1.176843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347550 0.000000 3 C 2.466993 1.471779 0.000000 4 C 2.869807 2.523142 1.485118 0.000000 5 C 2.435750 2.832135 2.525173 1.471229 0.000000 6 C 1.457191 2.439636 2.875033 2.467257 1.347191 7 H 4.041989 2.699169 2.137758 3.485752 4.662622 8 H 1.089576 2.133722 3.468438 3.957995 3.392426 9 H 2.130256 1.090082 2.187639 3.496188 3.922134 10 C 3.677902 2.444403 1.348413 2.487929 3.782881 11 C 4.214430 3.778074 2.484546 1.345401 2.439755 12 H 3.440286 3.922557 3.497091 2.186095 1.090555 13 H 2.183880 3.394980 3.962015 3.468502 2.134340 14 H 4.921031 4.223555 2.776215 2.147683 3.453984 15 H 4.872604 4.660798 3.485080 2.138583 2.698441 16 H 4.602872 3.454019 2.147015 2.778811 4.225808 17 O 5.095085 4.410317 3.287448 3.050333 4.074463 18 S 4.750267 3.875875 3.023404 3.413289 4.452885 19 O 4.461912 3.719227 3.408371 4.019357 4.745372 6 7 8 9 10 6 C 0.000000 7 H 4.877691 0.000000 8 H 2.183565 4.761704 0.000000 9 H 3.442451 2.435452 2.491681 0.000000 10 C 4.222873 1.080415 4.575676 2.641292 0.000000 11 C 3.673810 4.021007 5.301864 4.656758 2.940684 12 H 2.130691 5.612234 4.305550 5.012476 4.659580 13 H 1.088438 5.935969 2.458649 4.305931 5.309103 14 H 4.603995 3.727563 6.005184 4.928916 2.702601 15 H 4.040864 5.101674 5.932199 5.611508 4.021508 16 H 4.925168 1.801761 5.562052 3.719280 1.080776 17 O 4.949158 3.943028 6.061314 4.969752 3.188699 18 S 5.003525 3.130480 5.594273 4.162924 2.709487 19 O 4.936249 3.484760 5.092659 3.829410 3.341885 11 12 13 14 15 11 C 0.000000 12 H 2.634572 0.000000 13 H 4.571578 2.494551 0.000000 14 H 1.082011 3.716558 5.563084 0.000000 15 H 1.081260 2.431631 4.760953 1.800424 0.000000 16 H 2.707045 4.929447 6.008318 2.093222 3.731525 17 O 2.669475 4.429932 5.849853 2.443935 3.190031 18 S 3.498223 5.080039 5.951216 3.262002 4.265839 19 O 4.478917 5.478522 5.779829 4.465096 5.240802 16 17 18 19 16 H 0.000000 17 O 2.947271 0.000000 18 S 2.785475 1.414570 0.000000 19 O 3.788806 2.621595 1.410811 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5320305 0.7451773 0.6443771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6606776591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000512 0.000262 0.000291 Rot= 1.000000 -0.000019 0.000040 -0.000089 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) = -0.111509030279E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.16D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=7.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.01D-06 Max=6.00D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.89D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.73D-08 Max=6.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.05D-08 Max=8.35D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.01D-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 0.000098325 -0.000110422 -0.000225759 2 6 0.000015460 0.000067366 -0.000063038 3 6 -0.000346510 0.000239457 0.000221162 4 6 -0.000568433 0.000218171 0.000293276 5 6 -0.000609454 0.000061067 0.000313637 6 6 -0.000226284 -0.000089837 0.000020448 7 1 -0.000038223 0.000044217 0.000053241 8 1 0.000040439 -0.000013046 -0.000039656 9 1 0.000019423 0.000009831 -0.000015582 10 6 -0.000513401 0.000441897 0.000499813 11 6 -0.000781912 0.000364310 0.000413684 12 1 -0.000075569 -0.000000395 0.000048032 13 1 -0.000015725 -0.000018253 -0.000001851 14 1 -0.000059799 0.000037226 0.000022543 15 1 -0.000090999 0.000024653 0.000063146 16 1 -0.000051196 0.000046069 0.000038199 17 8 0.001688292 -0.000344586 -0.000279981 18 16 0.001280099 -0.000699320 -0.000981886 19 8 0.000235466 -0.000278406 -0.000379428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688292 RMS 0.000405693 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.005890114 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.25079 # 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 -2.541586 -1.188160 -0.250006 2 6 0 -1.477975 -1.389444 0.552430 3 6 0 -0.589385 -0.289734 0.961812 4 6 0 -0.901376 1.064575 0.437462 5 6 0 -2.076266 1.195416 -0.438603 6 6 0 -2.848873 0.140691 -0.763275 7 1 0 0.703894 -1.521545 2.136403 8 1 0 -3.201297 -2.003299 -0.545756 9 1 0 -1.232640 -2.380536 0.934329 10 6 0 0.468466 -0.536610 1.760083 11 6 0 -0.140919 2.140827 0.707409 12 1 0 -2.288141 2.195487 -0.818415 13 1 0 -3.715597 0.238502 -1.414396 14 1 0 0.747303 2.115744 1.324768 15 1 0 -0.339764 3.123642 0.303021 16 1 0 1.111377 0.233340 2.162318 17 8 0 2.025021 1.089352 -0.519928 18 16 0 2.131007 -0.314676 -0.391311 19 8 0 1.816287 -1.439894 -1.181296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347474 0.000000 3 C 2.467136 1.471920 0.000000 4 C 2.870142 2.523469 1.485407 0.000000 5 C 2.435882 2.832242 2.525401 1.471386 0.000000 6 C 1.457297 2.439621 2.875148 2.467402 1.347136 7 H 4.042182 2.699440 2.137661 3.485873 4.662813 8 H 1.089560 2.133698 3.468596 3.958309 3.392485 9 H 2.130200 1.090092 2.187690 3.496485 3.922255 10 C 3.677688 2.444256 1.348048 2.487888 3.782829 11 C 4.214498 3.778167 2.484646 1.345171 2.439819 12 H 3.440405 3.922666 3.497328 2.186162 1.090546 13 H 2.183911 3.394931 3.962146 3.468662 2.134306 14 H 4.920618 4.223116 2.775751 2.147186 3.453842 15 H 4.872934 4.661080 3.485319 2.138512 2.698796 16 H 4.602620 3.453971 2.146488 2.777995 4.225098 17 O 5.110168 4.423275 3.306441 3.079125 4.103465 18 S 4.755635 3.882077 3.038437 3.432862 4.470321 19 O 4.463375 3.722971 3.420970 4.034654 4.759036 6 7 8 9 10 6 C 0.000000 7 H 4.877839 0.000000 8 H 2.183624 4.761993 0.000000 9 H 3.442478 2.435777 2.491701 0.000000 10 C 4.222654 1.080343 4.575503 2.641154 0.000000 11 C 3.673754 4.021033 5.301898 4.656831 2.940772 12 H 2.130645 5.612446 4.305578 5.012602 4.659602 13 H 1.088456 5.936147 2.458600 4.305920 5.308907 14 H 4.603611 3.726997 6.004733 4.928402 2.702264 15 H 4.041114 5.101791 5.932480 5.611751 4.021654 16 H 4.924556 1.801760 5.561958 3.719505 1.080718 17 O 4.971320 3.951994 6.072855 4.976680 3.203914 18 S 5.014471 3.143649 5.595424 4.164039 2.727965 19 O 4.943349 3.500173 5.088957 3.828397 3.359204 11 12 13 14 15 11 C 0.000000 12 H 2.634709 0.000000 13 H 4.571566 2.494517 0.000000 14 H 1.081989 3.716654 5.562781 0.000000 15 H 1.081200 2.432131 4.761281 1.800428 0.000000 16 H 2.706199 4.928642 6.007711 2.092244 3.730501 17 O 2.702454 4.462735 5.871858 2.467579 3.226111 18 S 3.521127 5.100217 5.961165 3.281235 4.290552 19 O 4.496602 5.494908 5.785593 4.479469 5.260951 16 17 18 19 16 H 0.000000 17 O 2.960059 0.000000 18 S 2.803746 1.413885 0.000000 19 O 3.804782 2.622606 1.410404 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5268240 0.7407957 0.6410226 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2818402556 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000516 0.000267 0.000276 Rot= 1.000000 -0.000017 0.000036 -0.000091 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) = -0.113454607333E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.96D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=2.01D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=7.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.97D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.25D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.85D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.64D-08 Max=6.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=8.11D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085885 -0.000096953 -0.000200320 2 6 0.000027981 0.000063921 -0.000073297 3 6 -0.000310540 0.000221915 0.000184408 4 6 -0.000524738 0.000201070 0.000257231 5 6 -0.000576645 0.000054764 0.000294735 6 6 -0.000228304 -0.000080374 0.000041976 7 1 -0.000031748 0.000040413 0.000043740 8 1 0.000037266 -0.000010628 -0.000034993 9 1 0.000020206 0.000010103 -0.000017065 10 6 -0.000449747 0.000408094 0.000420247 11 6 -0.000710100 0.000332022 0.000346543 12 1 -0.000071295 -0.000001953 0.000045677 13 1 -0.000017523 -0.000016646 0.000002012 14 1 -0.000055195 0.000035048 0.000019309 15 1 -0.000081912 0.000021925 0.000052846 16 1 -0.000047028 0.000042806 0.000034397 17 8 0.001547104 -0.000334619 -0.000225414 18 16 0.001172216 -0.000657569 -0.000829949 19 8 0.000214117 -0.000233339 -0.000362081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547104 RMS 0.000367787 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006211621 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.51647 # 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 -2.540142 -1.189919 -0.253262 2 6 0 -1.477482 -1.388482 0.550996 3 6 0 -0.594303 -0.285943 0.964896 4 6 0 -0.910056 1.068226 0.441724 5 6 0 -2.085991 1.196575 -0.433544 6 6 0 -2.853130 0.139252 -0.762506 7 1 0 0.698085 -1.513647 2.144609 8 1 0 -3.195166 -2.007290 -0.553188 9 1 0 -1.228426 -2.379483 0.930748 10 6 0 0.460952 -0.529682 1.767012 11 6 0 -0.153036 2.146290 0.713098 12 1 0 -2.302731 2.196997 -0.809643 13 1 0 -3.719880 0.235106 -1.413912 14 1 0 0.737209 2.121968 1.327534 15 1 0 -0.356365 3.129712 0.312581 16 1 0 1.102622 0.241962 2.167851 17 8 0 2.044581 1.085419 -0.522586 18 16 0 2.138433 -0.319071 -0.396335 19 8 0 1.818989 -1.442758 -1.185959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 C 2.467260 1.472043 0.000000 4 C 2.870436 2.523752 1.485658 0.000000 5 C 2.436003 2.832336 2.525594 1.471527 0.000000 6 C 1.457391 2.439604 2.875240 2.467529 1.347089 7 H 4.042363 2.699696 2.137580 3.485972 4.662966 8 H 1.089544 2.133678 3.468731 3.958582 3.392541 9 H 2.130151 1.090102 2.187736 3.496741 3.922360 10 C 3.677497 2.444127 1.347725 2.487842 3.782767 11 C 4.214549 3.778234 2.484729 1.344971 2.439890 12 H 3.440512 3.922759 3.497528 2.186227 1.090537 13 H 2.183939 3.394887 3.962253 3.468802 2.134277 14 H 4.920218 4.222692 2.775332 2.146745 3.453724 15 H 4.873221 4.661312 3.485517 2.138453 2.699135 16 H 4.602369 3.453911 2.146006 2.777246 4.224428 17 O 5.125367 4.435955 3.325199 3.108066 4.133027 18 S 4.761083 3.887919 3.053177 3.452567 4.488243 19 O 4.464961 3.726483 3.433420 4.049948 4.772952 6 7 8 9 10 6 C 0.000000 7 H 4.877963 0.000000 8 H 2.183677 4.762267 0.000000 9 H 3.442499 2.436098 2.491718 0.000000 10 C 4.222448 1.080277 4.575352 2.641041 0.000000 11 C 3.673706 4.021041 5.301912 4.656873 2.940840 12 H 2.130604 5.612609 4.305606 5.012710 4.659600 13 H 1.088473 5.936297 2.458560 4.305909 5.308722 14 H 4.603256 3.726505 6.004287 4.927903 2.701982 15 H 4.041349 5.101860 5.932718 5.611939 4.021758 16 H 4.923973 1.801764 5.561849 3.719702 1.080669 17 O 4.994033 3.960066 6.084467 4.983001 3.218492 18 S 5.025916 3.155631 5.596602 4.164394 2.745609 19 O 4.950834 3.514846 5.085356 3.826831 3.376094 11 12 13 14 15 11 C 0.000000 12 H 2.634863 0.000000 13 H 4.571562 2.494487 0.000000 14 H 1.081970 3.716772 5.562501 0.000000 15 H 1.081145 2.432630 4.761592 1.800439 0.000000 16 H 2.705448 4.927886 6.007129 2.091431 3.729580 17 O 2.735304 4.496347 5.894617 2.491305 3.262082 18 S 3.543964 5.121070 5.971801 3.300580 4.315169 19 O 4.514041 5.511624 5.791913 4.493903 5.280650 16 17 18 19 16 H 0.000000 17 O 2.972736 0.000000 18 S 2.821828 1.413273 0.000000 19 O 3.820930 2.623477 1.410043 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5220283 0.7364312 0.6376162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9092153222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000520 0.000271 0.000262 Rot= 1.000000 -0.000016 0.000031 -0.000093 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) = -0.115221415870E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=7.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.94D-06 Max=5.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.81D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.56D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=8.03D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-09 Max=2.03D-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 0.000073347 -0.000084358 -0.000176564 2 6 0.000038658 0.000060379 -0.000082186 3 6 -0.000276924 0.000204937 0.000150945 4 6 -0.000483108 0.000184997 0.000223942 5 6 -0.000543858 0.000048944 0.000276026 6 6 -0.000229187 -0.000072238 0.000060569 7 1 -0.000026293 0.000037020 0.000035720 8 1 0.000034015 -0.000008444 -0.000030680 9 1 0.000020718 0.000010488 -0.000018416 10 6 -0.000394086 0.000376337 0.000351744 11 6 -0.000645232 0.000302751 0.000288778 12 1 -0.000066956 -0.000003387 0.000043259 13 1 -0.000018973 -0.000015253 0.000005400 14 1 -0.000050838 0.000032855 0.000016090 15 1 -0.000073941 0.000019431 0.000044360 16 1 -0.000043217 0.000039554 0.000030729 17 8 0.001417726 -0.000323857 -0.000176788 18 16 0.001072866 -0.000615462 -0.000700234 19 8 0.000195285 -0.000194693 -0.000342697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417726 RMS 0.000333820 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000034 at pt 37 Maximum DWI gradient std dev = 0.006625486 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 4.78215 # 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 -2.538787 -1.191635 -0.256395 2 6 0 -1.476757 -1.387488 0.549260 3 6 0 -0.599122 -0.282080 0.967655 4 6 0 -0.918842 1.071902 0.445794 5 6 0 -2.096060 1.197733 -0.428330 6 6 0 -2.857812 0.137836 -0.761333 7 1 0 0.692795 -1.505711 2.151987 8 1 0 -3.189107 -2.011240 -0.560380 9 1 0 -1.223682 -2.378413 0.926571 10 6 0 0.453728 -0.522662 1.773396 11 6 0 -0.165136 2.151784 0.718302 12 1 0 -2.317844 2.198471 -0.800602 13 1 0 -3.724859 0.231738 -1.412657 14 1 0 0.727008 2.128413 1.329986 15 1 0 -0.372886 3.135688 0.321388 16 1 0 1.093797 0.250741 2.173297 17 8 0 2.064295 1.081302 -0.524847 18 16 0 2.145909 -0.323617 -0.400988 19 8 0 1.821701 -1.445400 -1.190803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347348 0.000000 3 C 2.467365 1.472150 0.000000 4 C 2.870695 2.523999 1.485876 0.000000 5 C 2.436113 2.832417 2.525756 1.471655 0.000000 6 C 1.457475 2.439586 2.875311 2.467638 1.347048 7 H 4.042533 2.699938 2.137513 3.486052 4.663084 8 H 1.089530 2.133661 3.468849 3.958819 3.392594 9 H 2.130107 1.090112 2.187779 3.496963 3.922451 10 C 3.677326 2.444015 1.347439 2.487792 3.782695 11 C 4.214582 3.778276 2.484797 1.344797 2.439968 12 H 3.440609 3.922837 3.497695 2.186290 1.090528 13 H 2.183964 3.394845 3.962339 3.468926 2.134252 14 H 4.919831 4.222283 2.774956 2.146354 3.453629 15 H 4.873467 4.661499 3.485682 2.138401 2.699458 16 H 4.602121 3.453844 2.145564 2.776561 4.223795 17 O 5.140688 4.448334 3.343675 3.137091 4.163103 18 S 4.766628 3.893392 3.067589 3.472349 4.506612 19 O 4.466696 3.729745 3.445669 4.065198 4.787104 6 7 8 9 10 6 C 0.000000 7 H 4.878062 0.000000 8 H 2.183728 4.762526 0.000000 9 H 3.442516 2.436419 2.491734 0.000000 10 C 4.222252 1.080217 4.575219 2.640952 0.000000 11 C 3.673664 4.021041 5.301905 4.656886 2.940898 12 H 2.130569 5.612726 4.305632 5.012802 4.659575 13 H 1.088490 5.936420 2.458527 4.305899 5.308545 14 H 4.602928 3.726085 6.003846 4.927415 2.701758 15 H 4.041566 5.101896 5.932915 5.612077 4.021833 16 H 4.923415 1.801771 5.561728 3.719877 1.080630 17 O 5.017289 3.967252 6.096172 4.988690 3.232421 18 S 5.037858 3.166475 5.597845 4.163981 2.762434 19 O 4.958722 3.528783 5.081909 3.824675 3.392532 11 12 13 14 15 11 C 0.000000 12 H 2.635033 0.000000 13 H 4.571563 2.494462 0.000000 14 H 1.081954 3.716912 5.562246 0.000000 15 H 1.081095 2.433125 4.761886 1.800455 0.000000 16 H 2.704790 4.927172 6.006569 2.090780 3.728759 17 O 2.767981 4.530701 5.918131 2.514992 3.297949 18 S 3.566700 5.142539 5.983127 3.319940 4.339693 19 O 4.531218 5.528642 5.798822 4.508311 5.299933 16 17 18 19 16 H 0.000000 17 O 2.985243 0.000000 18 S 2.839677 1.412727 0.000000 19 O 3.837174 2.624227 1.409722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176505 0.7320889 0.6341628 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.5432568036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000524 0.000275 0.000247 Rot= 1.000000 -0.000014 0.000026 -0.000094 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) = -0.116827820709E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=7.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.22D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.78D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.48D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.09D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.01D-09 Max=2.03D-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 0.000061290 -0.000072733 -0.000154921 2 6 0.000047187 0.000056916 -0.000089378 3 6 -0.000246132 0.000188705 0.000121142 4 6 -0.000443919 0.000169903 0.000193714 5 6 -0.000511710 0.000043662 0.000258176 6 6 -0.000228689 -0.000065319 0.000076135 7 1 -0.000021705 0.000033987 0.000028959 8 1 0.000030819 -0.000006492 -0.000026787 9 1 0.000020912 0.000010995 -0.000019566 10 6 -0.000345431 0.000346563 0.000292867 11 6 -0.000586079 0.000275927 0.000238728 12 1 -0.000062659 -0.000004696 0.000040915 13 1 -0.000020032 -0.000014056 0.000008314 14 1 -0.000046687 0.000030647 0.000012902 15 1 -0.000066845 0.000017134 0.000037302 16 1 -0.000039731 0.000036349 0.000027241 17 8 0.001298798 -0.000312458 -0.000133632 18 16 0.000981864 -0.000573476 -0.000590103 19 8 0.000178749 -0.000161559 -0.000322008 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298798 RMS 0.000303348 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.007145574 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.04783 # 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 -2.537540 -1.193300 -0.259393 2 6 0 -1.475808 -1.386461 0.547216 3 6 0 -0.603823 -0.278159 0.970074 4 6 0 -0.927709 1.075594 0.449652 5 6 0 -2.106457 1.198886 -0.422965 6 6 0 -2.862925 0.136446 -0.759747 7 1 0 0.688001 -1.497749 2.158568 8 1 0 -3.183162 -2.015132 -0.567308 9 1 0 -1.218418 -2.377324 0.921791 10 6 0 0.446790 -0.515569 1.779243 11 6 0 -0.177197 2.157296 0.723010 12 1 0 -2.333448 2.199902 -0.791302 13 1 0 -3.730542 0.228401 -1.410615 14 1 0 0.716768 2.135038 1.332048 15 1 0 -0.389330 3.141573 0.329481 16 1 0 1.084932 0.259652 2.178616 17 8 0 2.084133 1.077011 -0.526687 18 16 0 2.153429 -0.328292 -0.405286 19 8 0 1.824429 -1.447828 -1.195798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347296 0.000000 3 C 2.467455 1.472243 0.000000 4 C 2.870921 2.524213 1.486065 0.000000 5 C 2.436214 2.832488 2.525892 1.471771 0.000000 6 C 1.457550 2.439568 2.875364 2.467733 1.347013 7 H 4.042690 2.700168 2.137458 3.486117 4.663169 8 H 1.089517 2.133647 3.468949 3.959023 3.392645 9 H 2.130069 1.090121 2.187819 3.497152 3.922532 10 C 3.677171 2.443916 1.347184 2.487742 3.782611 11 C 4.214597 3.778294 2.484852 1.344645 2.440052 12 H 3.440697 3.922904 3.497832 2.186352 1.090518 13 H 2.183987 3.394806 3.962405 3.469035 2.134231 14 H 4.919456 4.221885 2.774618 2.146008 3.453557 15 H 4.873675 4.661645 3.485819 2.138355 2.699766 16 H 4.601876 3.453773 2.145159 2.775933 4.223192 17 O 5.156125 4.460397 3.361828 3.166138 4.193645 18 S 4.772286 3.898505 3.081650 3.492166 4.525397 19 O 4.468603 3.732751 3.457678 4.080371 4.801482 6 7 8 9 10 6 C 0.000000 7 H 4.878138 0.000000 8 H 2.183775 4.762771 0.000000 9 H 3.442530 2.436740 2.491749 0.000000 10 C 4.222062 1.080161 4.575100 2.640885 0.000000 11 C 3.673627 4.021038 5.301877 4.656869 2.940951 12 H 2.130538 5.612798 4.305659 5.012881 4.659528 13 H 1.088506 5.936513 2.458502 4.305890 5.308370 14 H 4.602628 3.725736 6.003409 4.926933 2.701590 15 H 4.041767 5.101912 5.933071 5.612169 4.021889 16 H 4.922878 1.801781 5.561598 3.720037 1.080598 17 O 5.041067 3.973558 6.107978 4.993733 3.245692 18 S 5.050289 3.176233 5.599186 4.162814 2.778463 19 O 4.967026 3.541995 5.078662 3.821919 3.408499 11 12 13 14 15 11 C 0.000000 12 H 2.635217 0.000000 13 H 4.571570 2.494441 0.000000 14 H 1.081941 3.717074 5.562017 0.000000 15 H 1.081049 2.433617 4.762164 1.800474 0.000000 16 H 2.704221 4.926490 6.006026 2.090286 3.728031 17 O 2.800424 4.565734 5.942383 2.538504 3.333685 18 S 3.589292 5.164575 5.995140 3.339209 4.364111 19 O 4.548104 5.545944 5.806341 4.522593 5.318816 16 17 18 19 16 H 0.000000 17 O 2.997523 0.000000 18 S 2.857257 1.412239 0.000000 19 O 3.853442 2.624875 1.409436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5136960 0.7277726 0.6306674 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.1843623593 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000528 0.000279 0.000232 Rot= 1.000000 -0.000013 0.000021 -0.000096 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) = -0.118289974375E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=7.40D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.91D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.20D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.75D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.42D-08 Max=6.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.89D-09 Max=8.14D-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 0.000050082 -0.000062106 -0.000135553 2 6 0.000053475 0.000053619 -0.000094793 3 6 -0.000218339 0.000173313 0.000095064 4 6 -0.000407330 0.000155735 0.000166598 5 6 -0.000480608 0.000038910 0.000241581 6 6 -0.000226723 -0.000059452 0.000088787 7 1 -0.000017860 0.000031260 0.000023258 8 1 0.000027769 -0.000004749 -0.000023337 9 1 0.000020780 0.000011615 -0.000020487 10 6 -0.000302909 0.000318647 0.000242385 11 6 -0.000531644 0.000251142 0.000194963 12 1 -0.000058466 -0.000005894 0.000038736 13 1 -0.000020691 -0.000013038 0.000010782 14 1 -0.000042718 0.000028431 0.000009749 15 1 -0.000060428 0.000015006 0.000031353 16 1 -0.000036543 0.000033212 0.000023945 17 8 0.001189037 -0.000300529 -0.000095490 18 16 0.000898836 -0.000532060 -0.000496868 19 8 0.000164280 -0.000133063 -0.000300675 ------------------------------------------------------------------- Cartesian Forces: Max 0.001189037 RMS 0.000275943 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 43 Maximum DWI gradient std dev = 0.007789630 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.31351 # 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 -2.536417 -1.194911 -0.262253 2 6 0 -1.474646 -1.385404 0.544863 3 6 0 -0.608399 -0.274193 0.972146 4 6 0 -0.936634 1.079294 0.453286 5 6 0 -2.117171 1.200030 -0.417447 6 6 0 -2.868467 0.135082 -0.757745 7 1 0 0.683676 -1.489775 2.164384 8 1 0 -3.177361 -2.018955 -0.573962 9 1 0 -1.212658 -2.376212 0.916409 10 6 0 0.440128 -0.508420 1.784562 11 6 0 -0.189188 2.162809 0.727204 12 1 0 -2.349522 2.201287 -0.781735 13 1 0 -3.736930 0.225098 -1.407780 14 1 0 0.706570 2.141798 1.333630 15 1 0 -0.405681 3.147366 0.336879 16 1 0 1.076052 0.268668 2.183775 17 8 0 2.104063 1.072560 -0.528081 18 16 0 2.160990 -0.333079 -0.409248 19 8 0 1.827182 -1.450049 -1.200916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347249 0.000000 3 C 2.467532 1.472326 0.000000 4 C 2.871117 2.524397 1.486230 0.000000 5 C 2.436308 2.832551 2.526003 1.471876 0.000000 6 C 1.457618 2.439549 2.875401 2.467815 1.346982 7 H 4.042834 2.700387 2.137412 3.486169 4.663222 8 H 1.089504 2.133634 3.469035 3.959197 3.392692 9 H 2.130035 1.090130 2.187857 3.497313 3.922603 10 C 3.677029 2.443831 1.346957 2.487691 3.782515 11 C 4.214593 3.778289 2.484897 1.344511 2.440141 12 H 3.440778 3.922961 3.497943 2.186411 1.090508 13 H 2.184008 3.394770 3.962454 3.469132 2.134214 14 H 4.919088 4.221493 2.774315 2.145702 3.453507 15 H 4.873845 4.661753 3.485932 2.138313 2.700060 16 H 4.601635 3.453700 2.144789 2.775358 4.222613 17 O 5.171667 4.472131 3.379626 3.195147 4.224607 18 S 4.778074 3.903276 3.095356 3.511985 4.544573 19 O 4.470702 3.735504 3.469422 4.095442 4.816084 6 7 8 9 10 6 C 0.000000 7 H 4.878187 0.000000 8 H 2.183819 4.763000 0.000000 9 H 3.442541 2.437067 2.491765 0.000000 10 C 4.221874 1.080110 4.574995 2.640841 0.000000 11 C 3.673593 4.021038 5.301826 4.656823 2.941005 12 H 2.130512 5.612828 4.305685 5.012948 4.659457 13 H 1.088521 5.936573 2.458484 4.305881 5.308193 14 H 4.602352 3.725453 6.002973 4.926451 2.701479 15 H 4.041951 5.101915 5.933187 5.612217 4.021933 16 H 4.922358 1.801792 5.561461 3.720188 1.080572 17 O 5.065339 3.978998 6.119886 4.998121 3.258296 18 S 5.063206 3.184961 5.600651 4.160920 2.793727 19 O 4.975757 3.554494 5.075645 3.818569 3.423984 11 12 13 14 15 11 C 0.000000 12 H 2.635416 0.000000 13 H 4.571581 2.494425 0.000000 14 H 1.081931 3.717257 5.561812 0.000000 15 H 1.081006 2.434108 4.762427 1.800494 0.000000 16 H 2.703739 4.925832 6.005494 2.089948 3.727393 17 O 2.832557 4.601389 5.967350 2.561684 3.369242 18 S 3.611691 5.187145 6.007835 3.358270 4.388393 19 O 4.564662 5.563526 5.814486 4.536636 5.337295 16 17 18 19 16 H 0.000000 17 O 3.009520 0.000000 18 S 2.874536 1.411801 0.000000 19 O 3.869666 2.625439 1.409181 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5101686 0.7234849 0.6271350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.8328730899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000531 0.000282 0.000217 Rot= 1.000000 -0.000011 0.000015 -0.000097 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) = -0.119621970807E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.14D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.84D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.35D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.78D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039904 -0.000052427 -0.000118431 2 6 0.000057606 0.000050518 -0.000098537 3 6 -0.000193515 0.000158771 0.000072560 4 6 -0.000373317 0.000142410 0.000142434 5 6 -0.000450785 0.000034658 0.000226423 6 6 -0.000223364 -0.000054466 0.000098812 7 1 -0.000014650 0.000028795 0.000018463 8 1 0.000024917 -0.000003186 -0.000020319 9 1 0.000020338 0.000012327 -0.000021170 10 6 -0.000265770 0.000292444 0.000199203 11 6 -0.000481157 0.000228091 0.000156314 12 1 -0.000054415 -0.000007011 0.000036770 13 1 -0.000020963 -0.000012172 0.000012852 14 1 -0.000038914 0.000026222 0.000006619 15 1 -0.000054552 0.000013034 0.000026274 16 1 -0.000033622 0.000030166 0.000020871 17 8 0.001087317 -0.000288160 -0.000061903 18 16 0.000823289 -0.000491602 -0.000417984 19 8 0.000151652 -0.000108410 -0.000279250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087317 RMS 0.000251210 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 45 Maximum DWI gradient std dev = 0.008573048 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.57919 # 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 -2.535429 -1.196466 -0.264973 2 6 0 -1.473288 -1.384315 0.542207 3 6 0 -0.612848 -0.270193 0.973869 4 6 0 -0.945600 1.082992 0.456689 5 6 0 -2.128195 1.201164 -0.411764 6 6 0 -2.874437 0.133746 -0.755323 7 1 0 0.679790 -1.481801 2.169468 8 1 0 -3.171726 -2.022698 -0.580347 9 1 0 -1.206432 -2.375072 0.910434 10 6 0 0.433731 -0.501235 1.789366 11 6 0 -0.201069 2.168304 0.730853 12 1 0 -2.366054 2.202625 -0.771880 13 1 0 -3.744018 0.221829 -1.404151 14 1 0 0.696498 2.148645 1.334630 15 1 0 -0.421911 3.153058 0.343584 16 1 0 1.067178 0.277761 2.188744 17 8 0 2.124048 1.067961 -0.529006 18 16 0 2.168592 -0.337957 -0.412889 19 8 0 1.829968 -1.452066 -1.206136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347208 0.000000 3 C 2.467595 1.472398 0.000000 4 C 2.871286 2.524554 1.486374 0.000000 5 C 2.436394 2.832607 2.526092 1.471973 0.000000 6 C 1.457681 2.439531 2.875422 2.467884 1.346956 7 H 4.042963 2.700598 2.137374 3.486211 4.663243 8 H 1.089493 2.133624 3.469109 3.959343 3.392737 9 H 2.130006 1.090139 2.187894 3.497446 3.922667 10 C 3.676896 2.443759 1.346753 2.487640 3.782406 11 C 4.214568 3.778258 2.484932 1.344394 2.440236 12 H 3.440852 3.923009 3.498028 2.186470 1.090498 13 H 2.184028 3.394735 3.962485 3.469218 2.134201 14 H 4.918724 4.221104 2.774043 2.145433 3.453477 15 H 4.873978 4.661824 3.486024 2.138274 2.700342 16 H 4.601397 3.453629 2.144450 2.774831 4.222052 17 O 5.187298 4.483523 3.397041 3.224060 4.255943 18 S 4.784008 3.907732 3.108714 3.531778 4.564129 19 O 4.473009 3.738020 3.480890 4.110388 4.830912 6 7 8 9 10 6 C 0.000000 7 H 4.878209 0.000000 8 H 2.183861 4.763216 0.000000 9 H 3.442550 2.437403 2.491782 0.000000 10 C 4.221684 1.080062 4.574900 2.640818 0.000000 11 C 3.673560 4.021043 5.301750 4.656745 2.941064 12 H 2.130491 5.612815 4.305712 5.013005 4.659360 13 H 1.088535 5.936598 2.458470 4.305873 5.308009 14 H 4.602097 3.725235 6.002533 4.925962 2.701424 15 H 4.042119 5.101913 5.933261 5.612220 4.021972 16 H 4.921849 1.801804 5.561321 3.720337 1.080552 17 O 5.090071 3.983582 6.131886 5.001856 3.270228 18 S 5.076604 3.192723 5.602267 4.158343 2.808261 19 O 4.984923 3.566300 5.072887 3.814648 3.438980 11 12 13 14 15 11 C 0.000000 12 H 2.635630 0.000000 13 H 4.571597 2.494415 0.000000 14 H 1.081923 3.717462 5.561629 0.000000 15 H 1.080967 2.434600 4.762675 1.800515 0.000000 16 H 2.703340 4.925189 6.004967 2.089766 3.726840 17 O 2.864292 4.637614 5.992997 2.584360 3.404548 18 S 3.633839 5.210226 6.021206 3.376992 4.412498 19 O 4.580842 5.581393 5.823269 4.550315 5.355348 16 17 18 19 16 H 0.000000 17 O 3.021184 0.000000 18 S 2.891491 1.411408 0.000000 19 O 3.885789 2.625932 1.408951 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5070715 0.7192275 0.6235707 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4890827322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000533 0.000283 0.000201 Rot= 1.000000 -0.000009 0.000010 -0.000097 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) = -0.120836093695E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.05D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.10D-05 Max=7.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.30D-08 Max=6.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.69D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030772 -0.000043623 -0.000103392 2 6 0.000059790 0.000047589 -0.000100823 3 6 -0.000171494 0.000145064 0.000053340 4 6 -0.000341772 0.000129868 0.000120933 5 6 -0.000422333 0.000030860 0.000212739 6 6 -0.000218776 -0.000050198 0.000106573 7 1 -0.000011986 0.000026554 0.000014441 8 1 0.000022283 -0.000001776 -0.000017696 9 1 0.000019621 0.000013103 -0.000021644 10 6 -0.000233369 0.000267828 0.000162377 11 6 -0.000434027 0.000206541 0.000121831 12 1 -0.000050511 -0.000008081 0.000035035 13 1 -0.000020891 -0.000011440 0.000014586 14 1 -0.000035287 0.000024035 0.000003522 15 1 -0.000049118 0.000011204 0.000021881 16 1 -0.000030945 0.000027231 0.000018039 17 8 0.000992742 -0.000275408 -0.000032411 18 16 0.000754632 -0.000452438 -0.000351188 19 8 0.000140670 -0.000086913 -0.000258143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992742 RMS 0.000228811 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 47 Maximum DWI gradient std dev = 0.009522612 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 5.84488 # 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 -2.534588 -1.197961 -0.267559 2 6 0 -1.471754 -1.383197 0.539252 3 6 0 -0.617171 -0.266172 0.975246 4 6 0 -0.954589 1.086678 0.459855 5 6 0 -2.139525 1.202287 -0.405899 6 6 0 -2.880834 0.132439 -0.752479 7 1 0 0.676311 -1.473842 2.173856 8 1 0 -3.166276 -2.026354 -0.586474 9 1 0 -1.199775 -2.373901 0.903877 10 6 0 0.427584 -0.494032 1.793668 11 6 0 -0.212794 2.173758 0.733920 12 1 0 -2.383039 2.203920 -0.761703 13 1 0 -3.751804 0.218601 -1.399723 14 1 0 0.686648 2.155529 1.334934 15 1 0 -0.437977 3.158636 0.349580 16 1 0 1.058326 0.286902 2.193502 17 8 0 2.144047 1.063228 -0.529439 18 16 0 2.176241 -0.342909 -0.416227 19 8 0 1.832801 -1.453878 -1.211437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347172 0.000000 3 C 2.467647 1.472463 0.000000 4 C 2.871429 2.524687 1.486500 0.000000 5 C 2.436474 2.832658 2.526162 1.472062 0.000000 6 C 1.457738 2.439513 2.875429 2.467942 1.346934 7 H 4.043079 2.700802 2.137342 3.486244 4.663232 8 H 1.089482 2.133616 3.469171 3.959461 3.392779 9 H 2.129982 1.090146 2.187931 3.497553 3.922724 10 C 3.676770 2.443698 1.346569 2.487590 3.782280 11 C 4.214520 3.778201 2.484958 1.344290 2.440335 12 H 3.440922 3.923051 3.498090 2.186527 1.090488 13 H 2.184046 3.394702 3.962500 3.469293 2.134190 14 H 4.918357 4.220709 2.773797 2.145196 3.453465 15 H 4.874072 4.661857 3.486097 2.138237 2.700613 16 H 4.601160 3.453560 2.144138 2.774347 4.221501 17 O 5.202998 4.494565 3.414046 3.252815 4.287609 18 S 4.790107 3.911906 3.121736 3.551526 4.584056 19 O 4.475544 3.740320 3.492076 4.125189 4.845975 6 7 8 9 10 6 C 0.000000 7 H 4.878202 0.000000 8 H 2.183901 4.763420 0.000000 9 H 3.442559 2.437755 2.491799 0.000000 10 C 4.221488 1.080017 4.574814 2.640820 0.000000 11 C 3.673527 4.021058 5.301645 4.656631 2.941131 12 H 2.130473 5.612759 4.305739 5.013054 4.659235 13 H 1.088548 5.936584 2.458463 4.305867 5.307813 14 H 4.601859 3.725081 6.002081 4.925457 2.701430 15 H 4.042270 5.101909 5.933290 5.612178 4.022011 16 H 4.921345 1.801816 5.561177 3.720487 1.080537 17 O 5.115227 3.987327 6.143965 5.004937 3.281483 18 S 5.090484 3.199583 5.604057 4.155127 2.822105 19 O 4.994537 3.577440 5.070413 3.810186 3.453491 11 12 13 14 15 11 C 0.000000 12 H 2.635861 0.000000 13 H 4.571615 2.494410 0.000000 14 H 1.081918 3.717688 5.561465 0.000000 15 H 1.080930 2.435097 4.762910 1.800536 0.000000 16 H 2.703026 4.924550 6.004438 2.089749 3.726369 17 O 2.895523 4.674359 6.019290 2.606342 3.439514 18 S 3.655672 5.233806 6.035252 3.395238 4.436374 19 O 4.596587 5.599558 5.832705 4.563495 5.372941 16 17 18 19 16 H 0.000000 17 O 3.032470 0.000000 18 S 2.908106 1.411054 0.000000 19 O 3.901761 2.626370 1.408745 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5044093 0.7150009 0.6199791 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1532575688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000534 0.000284 0.000184 Rot= 1.000000 -0.000007 0.000005 -0.000098 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) = -0.121943112060E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.06D-05 Max=7.51D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.24D-08 Max=6.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.60D-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 0.000022618 -0.000035587 -0.000090211 2 6 0.000060301 0.000044798 -0.000101921 3 6 -0.000152029 0.000132125 0.000037024 4 6 -0.000312521 0.000118073 0.000101777 5 6 -0.000395252 0.000027480 0.000200466 6 6 -0.000213216 -0.000046540 0.000112483 7 1 -0.000009792 0.000024500 0.000011079 8 1 0.000019865 -0.000000496 -0.000015427 9 1 0.000018673 0.000013928 -0.000021943 10 6 -0.000205167 0.000244695 0.000131093 11 6 -0.000389842 0.000186311 0.000090771 12 1 -0.000046756 -0.000009127 0.000033540 13 1 -0.000020519 -0.000010820 0.000016053 14 1 -0.000031858 0.000021885 0.000000458 15 1 -0.000044045 0.000009506 0.000018032 16 1 -0.000028496 0.000024423 0.000015459 17 8 0.000904616 -0.000262321 -0.000006564 18 16 0.000692263 -0.000414804 -0.000294488 19 8 0.000131158 -0.000068028 -0.000237682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000904616 RMS 0.000208464 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 47 Maximum DWI gradient std dev = 0.010663297 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.11056 # 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 -2.533907 -1.199395 -0.270013 2 6 0 -1.470064 -1.382048 0.536001 3 6 0 -0.621371 -0.262142 0.976280 4 6 0 -0.963584 1.090341 0.462773 5 6 0 -2.151160 1.203399 -0.399833 6 6 0 -2.887660 0.131165 -0.749204 7 1 0 0.673201 -1.465914 2.177584 8 1 0 -3.161029 -2.029913 -0.592358 9 1 0 -1.192721 -2.372694 0.896744 10 6 0 0.421671 -0.486831 1.797487 11 6 0 -0.224311 2.179146 0.736352 12 1 0 -2.400475 2.205173 -0.751163 13 1 0 -3.760289 0.215417 -1.394483 14 1 0 0.677122 2.162396 1.334413 15 1 0 -0.453828 3.164083 0.354832 16 1 0 1.049507 0.296061 2.198032 17 8 0 2.164020 1.058377 -0.529353 18 16 0 2.183941 -0.347916 -0.419275 19 8 0 1.835695 -1.455482 -1.216807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347139 0.000000 3 C 2.467688 1.472521 0.000000 4 C 2.871546 2.524795 1.486609 0.000000 5 C 2.436548 2.832705 2.526213 1.472144 0.000000 6 C 1.457791 2.439497 2.875422 2.467990 1.346914 7 H 4.043180 2.701002 2.137315 3.486270 4.663188 8 H 1.089472 2.133609 3.469223 3.959552 3.392818 9 H 2.129961 1.090153 2.187967 3.497634 3.922775 10 C 3.676648 2.443649 1.346403 2.487541 3.782136 11 C 4.214444 3.778114 2.484976 1.344197 2.440440 12 H 3.440987 3.923087 3.498130 2.186584 1.090478 13 H 2.184065 3.394672 3.962497 3.469359 2.134182 14 H 4.917980 4.220303 2.773576 2.144988 3.453471 15 H 4.874125 4.661852 3.486156 2.138202 2.700877 16 H 4.600923 3.453496 2.143852 2.773903 4.220952 17 O 5.218746 4.505244 3.430612 3.281347 4.319558 18 S 4.796393 3.915831 3.134439 3.571205 4.604352 19 O 4.478328 3.742428 3.502979 4.139826 4.861286 6 7 8 9 10 6 C 0.000000 7 H 4.878163 0.000000 8 H 2.183939 4.763611 0.000000 9 H 3.442568 2.438127 2.491819 0.000000 10 C 4.221282 1.079975 4.574735 2.640848 0.000000 11 C 3.673490 4.021087 5.301506 4.656478 2.941213 12 H 2.130461 5.612658 4.305766 5.013097 4.659078 13 H 1.088561 5.936528 2.458460 4.305862 5.307599 14 H 4.601633 3.724995 6.001609 4.924927 2.701499 15 H 4.042403 5.101910 5.933271 5.612088 4.022054 16 H 4.920840 1.801828 5.561030 3.720644 1.080525 17 O 5.140771 3.990250 6.156107 5.007366 3.292056 18 S 5.104851 3.205610 5.606048 4.151322 2.835300 19 O 5.004616 3.587950 5.068250 3.805217 3.467523 11 12 13 14 15 11 C 0.000000 12 H 2.636109 0.000000 13 H 4.571633 2.494411 0.000000 14 H 1.081915 3.717938 5.561314 0.000000 15 H 1.080896 2.435604 4.763131 1.800556 0.000000 16 H 2.702800 4.923904 6.003899 2.089907 3.725983 17 O 2.926133 4.711576 6.046194 2.627422 3.474033 18 S 3.677117 5.257878 6.049978 3.412857 4.459955 19 O 4.611829 5.618038 5.842816 4.576030 5.390022 16 17 18 19 16 H 0.000000 17 O 3.043336 0.000000 18 S 2.924370 1.410735 0.000000 19 O 3.917539 2.626762 1.408558 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021880 0.7108051 0.6163650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8256639974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000535 0.000284 0.000166 Rot= 1.000000 -0.000005 -0.000001 -0.000098 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) = -0.122952584873E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=7.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.63D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.76D-06 Max=5.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.65D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-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 0.000015327 -0.000028227 -0.000078641 2 6 0.000059418 0.000042102 -0.000102108 3 6 -0.000134843 0.000119901 0.000023217 4 6 -0.000285390 0.000107010 0.000084622 5 6 -0.000369499 0.000024490 0.000189528 6 6 -0.000206957 -0.000043403 0.000116943 7 1 -0.000008004 0.000022609 0.000008285 8 1 0.000017641 0.000000677 -0.000013461 9 1 0.000017539 0.000014791 -0.000022114 10 6 -0.000180691 0.000222950 0.000104624 11 6 -0.000348300 0.000167251 0.000062553 12 1 -0.000043132 -0.000010177 0.000032268 13 1 -0.000019891 -0.000010305 0.000017322 14 1 -0.000028661 0.000019782 -0.000002575 15 1 -0.000039292 0.000007938 0.000014628 16 1 -0.000026264 0.000021753 0.000013135 17 8 0.000822443 -0.000248958 0.000016052 18 16 0.000635592 -0.000378879 -0.000246189 19 8 0.000122964 -0.000051304 -0.000218089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000822443 RMS 0.000189944 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 63 Maximum DWI gradient std dev = 0.012027842 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.37624 # 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 -2.533401 -1.200764 -0.272340 2 6 0 -1.468239 -1.380874 0.532456 3 6 0 -0.625452 -0.258117 0.976973 4 6 0 -0.972564 1.093968 0.465434 5 6 0 -2.163101 1.204500 -0.393541 6 6 0 -2.894921 0.129927 -0.745485 7 1 0 0.670418 -1.458036 2.180689 8 1 0 -3.156007 -2.033366 -0.598012 9 1 0 -1.185304 -2.371453 0.889034 10 6 0 0.415970 -0.479654 1.800839 11 6 0 -0.235559 2.184439 0.738088 12 1 0 -2.418363 2.206389 -0.740210 13 1 0 -3.769481 0.212287 -1.388410 14 1 0 0.668029 2.169191 1.332928 15 1 0 -0.469397 3.169377 0.359293 16 1 0 1.040724 0.305207 2.202326 17 8 0 2.183918 1.053425 -0.528720 18 16 0 2.191699 -0.352959 -0.422043 19 8 0 1.838665 -1.456871 -1.222231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347110 0.000000 3 C 2.467718 1.472572 0.000000 4 C 2.871640 2.524881 1.486705 0.000000 5 C 2.436618 2.832748 2.526246 1.472220 0.000000 6 C 1.457841 2.439482 2.875400 2.468026 1.346898 7 H 4.043266 2.701200 2.137292 3.486289 4.663109 8 H 1.089463 2.133604 3.469265 3.959616 3.392853 9 H 2.129945 1.090160 2.188003 3.497690 3.922821 10 C 3.676528 2.443612 1.346252 2.487493 3.781969 11 C 4.214337 3.777994 2.484987 1.344115 2.440549 12 H 3.441050 3.923120 3.498148 2.186640 1.090467 13 H 2.184082 3.394642 3.962478 3.469415 2.134176 14 H 4.917584 4.219876 2.773377 2.144807 3.453494 15 H 4.874135 4.661807 3.486200 2.138168 2.701135 16 H 4.600684 3.453438 2.143588 2.773493 4.220396 17 O 5.234519 4.515546 3.446711 3.309586 4.351743 18 S 4.802890 3.919544 3.146837 3.590790 4.625016 19 O 4.481388 3.744371 3.513600 4.154274 4.876859 6 7 8 9 10 6 C 0.000000 7 H 4.878090 0.000000 8 H 2.183976 4.763792 0.000000 9 H 3.442578 2.438526 2.491843 0.000000 10 C 4.221061 1.079935 4.574662 2.640904 0.000000 11 C 3.673447 4.021134 5.301327 4.656281 2.941314 12 H 2.130452 5.612507 4.305794 5.013134 4.658885 13 H 1.088573 5.936425 2.458462 4.305860 5.307362 14 H 4.601414 3.724980 6.001106 4.924361 2.701639 15 H 4.042518 5.101922 5.933198 5.611946 4.022109 16 H 4.920326 1.801838 5.560879 3.720813 1.080517 17 O 5.166666 3.992370 6.168297 5.009139 3.301942 18 S 5.119716 3.210872 5.608270 4.146974 2.847889 19 O 5.015182 3.597869 5.066434 3.799775 3.481087 11 12 13 14 15 11 C 0.000000 12 H 2.636377 0.000000 13 H 4.571650 2.494418 0.000000 14 H 1.081914 3.718213 5.561173 0.000000 15 H 1.080864 2.436129 4.763339 1.800576 0.000000 16 H 2.702666 4.923241 6.003340 2.090260 3.725681 17 O 2.955987 4.749215 6.073675 2.647373 3.507976 18 S 3.698091 5.282440 6.065396 3.429684 4.483165 19 O 4.626488 5.636852 5.853631 4.587760 5.406527 16 17 18 19 16 H 0.000000 17 O 3.053741 0.000000 18 S 2.940278 1.410446 0.000000 19 O 3.933092 2.627117 1.408387 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5004170 0.7066403 0.6127333 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5066014456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000534 0.000282 0.000147 Rot= 1.000000 -0.000003 -0.000007 -0.000097 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) = -0.123873145047E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.09D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.26D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.64D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.15D-08 Max=6.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-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 0.000008767 -0.000021450 -0.000068429 2 6 0.000057406 0.000039463 -0.000101663 3 6 -0.000119674 0.000108346 0.000011562 4 6 -0.000260196 0.000096697 0.000069159 5 6 -0.000345005 0.000021876 0.000179827 6 6 -0.000200280 -0.000040737 0.000120318 7 1 -0.000006568 0.000020856 0.000005981 8 1 0.000015595 0.000001748 -0.000011762 9 1 0.000016257 0.000015687 -0.000022203 10 6 -0.000159525 0.000202532 0.000082320 11 6 -0.000309209 0.000149220 0.000036717 12 1 -0.000039626 -0.000011244 0.000031212 13 1 -0.000019045 -0.000009885 0.000018461 14 1 -0.000025751 0.000017732 -0.000005578 15 1 -0.000034821 0.000006495 0.000011585 16 1 -0.000024236 0.000019223 0.000011058 17 8 0.000745877 -0.000235368 0.000035826 18 16 0.000584071 -0.000344821 -0.000204890 19 8 0.000115964 -0.000036370 -0.000199502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745877 RMS 0.000173076 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 18 Maximum DWI gradient std dev = 0.013650081 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26568 NET REACTION COORDINATE UP TO THIS POINT = 6.64191 # 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 -2.533087 -1.202064 -0.274540 2 6 0 -1.466301 -1.379677 0.528613 3 6 0 -0.629419 -0.254114 0.977325 4 6 0 -0.981505 1.097544 0.467820 5 6 0 -2.175346 1.205591 -0.386997 6 6 0 -2.902626 0.128731 -0.741302 7 1 0 0.667919 -1.450228 2.183210 8 1 0 -3.151236 -2.036702 -0.603447 9 1 0 -1.177560 -2.370179 0.880739 10 6 0 0.410461 -0.472527 1.803744 11 6 0 -0.246468 2.189605 0.739052 12 1 0 -2.436702 2.207570 -0.728794 13 1 0 -3.779395 0.209222 -1.381466 14 1 0 0.659487 2.175853 1.330324 15 1 0 -0.484607 3.174491 0.362897 16 1 0 1.031979 0.314306 2.206380 17 8 0 2.203690 1.048393 -0.527508 18 16 0 2.199522 -0.358021 -0.424536 19 8 0 1.841731 -1.458033 -1.227699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347084 0.000000 3 C 2.467738 1.472619 0.000000 4 C 2.871707 2.524945 1.486788 0.000000 5 C 2.436683 2.832789 2.526262 1.472291 0.000000 6 C 1.457889 2.439468 2.875364 2.468052 1.346883 7 H 4.043335 2.701400 2.137272 3.486302 4.662991 8 H 1.089453 2.133600 3.469297 3.959652 3.392886 9 H 2.129934 1.090165 2.188041 3.497720 3.922864 10 C 3.676407 2.443587 1.346114 2.487446 3.781775 11 C 4.214192 3.777837 2.484993 1.344040 2.440664 12 H 3.441110 3.923148 3.498143 2.186696 1.090456 13 H 2.184101 3.394614 3.962440 3.469462 2.134173 14 H 4.917158 4.219420 2.773197 2.144648 3.453531 15 H 4.874097 4.661719 3.486233 2.138135 2.701389 16 H 4.600439 3.453387 2.143343 2.773116 4.219825 17 O 5.250296 4.525456 3.462304 3.337449 4.384109 18 S 4.809626 3.923077 3.158942 3.610250 4.646048 19 O 4.484759 3.746178 3.523937 4.168503 4.892706 6 7 8 9 10 6 C 0.000000 7 H 4.877977 0.000000 8 H 2.184012 4.763964 0.000000 9 H 3.442589 2.438961 2.491870 0.000000 10 C 4.220819 1.079897 4.574593 2.640991 0.000000 11 C 3.673394 4.021204 5.301100 4.656033 2.941441 12 H 2.130449 5.612301 4.305823 5.013165 4.658649 13 H 1.088584 5.936269 2.458469 4.305860 5.307094 14 H 4.601194 3.725043 6.000558 4.923746 2.701861 15 H 4.042613 5.101948 5.933065 5.611748 4.022179 16 H 4.919795 1.801847 5.560724 3.721001 1.080512 17 O 5.192875 3.993707 6.180519 5.010254 3.311134 18 S 5.135093 3.215441 5.610757 4.142126 2.859910 19 O 5.026263 3.607242 5.065004 3.793895 3.494196 11 12 13 14 15 11 C 0.000000 12 H 2.636669 0.000000 13 H 4.571662 2.494434 0.000000 14 H 1.081918 3.718516 5.561036 0.000000 15 H 1.080834 2.436678 4.763533 1.800596 0.000000 16 H 2.702633 4.922545 6.002750 2.090833 3.725470 17 O 2.984932 4.787217 6.101702 2.665946 3.541194 18 S 3.718495 5.307486 6.081524 3.445542 4.505912 19 O 4.640469 5.656018 5.865189 4.598511 5.422372 16 17 18 19 16 H 0.000000 17 O 3.063648 0.000000 18 S 2.955824 1.410185 0.000000 19 O 3.948390 2.627442 1.408230 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4991091 0.7025066 0.6090891 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1964386995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000534 0.000279 0.000127 Rot= 1.000000 -0.000001 -0.000012 -0.000096 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) = -0.124712746709E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.00D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.71D-06 Max=5.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.62D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.11D-08 Max=6.83D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.42D-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 0.000002820 -0.000015178 -0.000059354 2 6 0.000054480 0.000036850 -0.000100819 3 6 -0.000106271 0.000097410 0.000001709 4 6 -0.000236794 0.000087202 0.000055126 5 6 -0.000321709 0.000019639 0.000171308 6 6 -0.000193413 -0.000038518 0.000122898 7 1 -0.000005432 0.000019219 0.000004099 8 1 0.000013695 0.000002730 -0.000010285 9 1 0.000014858 0.000016621 -0.000022248 10 6 -0.000141296 0.000183380 0.000063604 11 6 -0.000272461 0.000132077 0.000012906 12 1 -0.000036219 -0.000012338 0.000030361 13 1 -0.000018007 -0.000009557 0.000019533 14 1 -0.000023183 0.000015736 -0.000008571 15 1 -0.000030610 0.000005173 0.000008843 16 1 -0.000022407 0.000016843 0.000009216 17 8 0.000674683 -0.000221599 0.000053106 18 16 0.000537219 -0.000312741 -0.000169411 19 8 0.000110047 -0.000022951 -0.000182023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674683 RMS 0.000157732 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 10 Maximum DWI gradient std dev = 0.015579918 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26567 NET REACTION COORDINATE UP TO THIS POINT = 6.90758 # 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 -2.532989 -1.203291 -0.276612 2 6 0 -1.464271 -1.378464 0.524468 3 6 0 -0.633273 -0.250152 0.977331 4 6 0 -0.990379 1.101053 0.469911 5 6 0 -2.187893 1.206669 -0.380173 6 6 0 -2.910787 0.127584 -0.736629 7 1 0 0.665655 -1.442517 2.185183 8 1 0 -3.146750 -2.039906 -0.608669 9 1 0 -1.169520 -2.368878 0.871844 10 6 0 0.405121 -0.465477 1.806219 11 6 0 -0.256959 2.194608 0.739159 12 1 0 -2.455485 2.208720 -0.716861 13 1 0 -3.790055 0.206238 -1.373605 14 1 0 0.651621 2.182317 1.326434 15 1 0 -0.499366 3.179394 0.365559 16 1 0 1.023269 0.323316 2.210194 17 8 0 2.223281 1.043304 -0.525683 18 16 0 2.207415 -0.363079 -0.426756 19 8 0 1.844912 -1.458952 -1.233204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347061 0.000000 3 C 2.467746 1.472662 0.000000 4 C 2.871749 2.524986 1.486861 0.000000 5 C 2.436744 2.832829 2.526260 1.472358 0.000000 6 C 1.457935 2.439457 2.875311 2.468065 1.346871 7 H 4.043388 2.701604 2.137254 3.486310 4.662829 8 H 1.089444 2.133598 3.469321 3.959658 3.392914 9 H 2.129928 1.090169 2.188079 3.497723 3.922903 10 C 3.676282 2.443575 1.345987 2.487400 3.781548 11 C 4.214003 3.777637 2.484992 1.343973 2.440786 12 H 3.441169 3.923174 3.498113 2.186753 1.090445 13 H 2.184119 3.394588 3.962381 3.469499 2.134172 14 H 4.916689 4.218923 2.773036 2.144511 3.453583 15 H 4.874005 4.661584 3.486256 2.138103 2.701644 16 H 4.600185 3.453344 2.143116 2.772767 4.219227 17 O 5.266054 4.534955 3.477352 3.364841 4.416596 18 S 4.816631 3.926464 3.170760 3.629543 4.667442 19 O 4.488480 3.747877 3.533987 4.182476 4.908841 6 7 8 9 10 6 C 0.000000 7 H 4.877821 0.000000 8 H 2.184047 4.764128 0.000000 9 H 3.442603 2.439441 2.491903 0.000000 10 C 4.220550 1.079861 4.574527 2.641115 0.000000 11 C 3.673328 4.021303 5.300815 4.655725 2.941601 12 H 2.130450 5.612033 4.305853 5.013192 4.658362 13 H 1.088594 5.936052 2.458481 4.305864 5.306786 14 H 4.600968 3.725194 5.999951 4.923066 2.702178 15 H 4.042686 5.101996 5.932862 5.611484 4.022273 16 H 4.919235 1.801855 5.560563 3.721212 1.080508 17 O 5.219357 3.994283 6.192762 5.010705 3.319622 18 S 5.150996 3.219385 5.613548 4.136821 2.871398 19 O 5.037892 3.616115 5.064014 3.787611 3.506862 11 12 13 14 15 11 C 0.000000 12 H 2.636989 0.000000 13 H 4.571668 2.494458 0.000000 14 H 1.081924 3.718852 5.560897 0.000000 15 H 1.080806 2.437262 4.763715 1.800615 0.000000 16 H 2.702713 4.921801 6.002116 2.091659 3.725355 17 O 3.012792 4.825515 6.130241 2.682871 3.573513 18 S 3.738216 5.333006 6.098384 3.460232 4.528083 19 O 4.653663 5.675548 5.877535 4.608094 5.437457 16 17 18 19 16 H 0.000000 17 O 3.073016 0.000000 18 S 2.971000 1.409947 0.000000 19 O 3.963403 2.627744 1.408086 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4982813 0.6984053 0.6054386 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8956510136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000532 0.000275 0.000105 Rot= 1.000000 0.000002 -0.000018 -0.000095 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) = -0.125478866859E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.70D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.27D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.69D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.60D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.08D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-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 -0.000002596 -0.000009349 -0.000051218 2 6 0.000050804 0.000034246 -0.000099790 3 6 -0.000094422 0.000087080 -0.000006627 4 6 -0.000215052 0.000078618 0.000042301 5 6 -0.000299519 0.000017791 0.000163899 6 6 -0.000186595 -0.000036729 0.000124966 7 1 -0.000004550 0.000017681 0.000002576 8 1 0.000011921 0.000003618 -0.000009003 9 1 0.000013367 0.000017594 -0.000022286 10 6 -0.000125674 0.000165454 0.000047964 11 6 -0.000237998 0.000115673 -0.000009168 12 1 -0.000032896 -0.000013468 0.000029706 13 1 -0.000016786 -0.000009319 0.000020596 14 1 -0.000021030 0.000013786 -0.000011574 15 1 -0.000026649 0.000003972 0.000006355 16 1 -0.000020762 0.000014612 0.000007589 17 8 0.000608689 -0.000207753 0.000068213 18 16 0.000494630 -0.000282714 -0.000138814 19 8 0.000105119 -0.000010790 -0.000165685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608689 RMS 0.000143818 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 20 Maximum DWI gradient std dev = 0.017882068 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26566 NET REACTION COORDINATE UP TO THIS POINT = 7.17325 # 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 -2.533132 -1.204439 -0.278550 2 6 0 -1.462173 -1.377244 0.520013 3 6 0 -0.637015 -0.246255 0.976987 4 6 0 -0.999152 1.104473 0.471680 5 6 0 -2.200734 1.207735 -0.373044 6 6 0 -2.919419 0.126494 -0.731434 7 1 0 0.663576 -1.434937 2.186647 8 1 0 -3.142590 -2.042962 -0.613678 9 1 0 -1.161222 -2.367558 0.862330 10 6 0 0.399929 -0.458540 1.808279 11 6 0 -0.266942 2.199403 0.738310 12 1 0 -2.474698 2.209842 -0.704357 13 1 0 -3.801484 0.203354 -1.364765 14 1 0 0.644565 2.188510 1.321081 15 1 0 -0.513567 3.184048 0.367185 16 1 0 1.014591 0.332195 2.213769 17 8 0 2.242622 1.038188 -0.523206 18 16 0 2.215380 -0.368109 -0.428701 19 8 0 1.848231 -1.459611 -1.238733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347040 0.000000 3 C 2.467742 1.472701 0.000000 4 C 2.871762 2.525004 1.486924 0.000000 5 C 2.436802 2.832868 2.526240 1.472420 0.000000 6 C 1.457980 2.439449 2.875241 2.468066 1.346861 7 H 4.043423 2.701816 2.137237 3.486313 4.662618 8 H 1.089435 2.133597 3.469334 3.959631 3.392938 9 H 2.129927 1.090172 2.188120 3.497696 3.922940 10 C 3.676149 2.443578 1.345870 2.487355 3.781282 11 C 4.213759 3.777385 2.484988 1.343911 2.440915 12 H 3.441227 3.923197 3.498058 2.186811 1.090433 13 H 2.184139 3.394562 3.962299 3.469526 2.134173 14 H 4.916165 4.218371 2.772891 2.144393 3.453651 15 H 4.873853 4.661394 3.486269 2.138070 2.701904 16 H 4.599917 3.453310 2.142904 2.772444 4.218588 17 O 5.281766 4.544020 3.491801 3.391649 4.449124 18 S 4.823936 3.929734 3.182289 3.648615 4.689183 19 O 4.492595 3.749500 3.543741 4.196144 4.925269 6 7 8 9 10 6 C 0.000000 7 H 4.877614 0.000000 8 H 2.184082 4.764285 0.000000 9 H 3.442621 2.439977 2.491943 0.000000 10 C 4.220246 1.079826 4.574463 2.641281 0.000000 11 C 3.673245 4.021439 5.300461 4.655347 2.941804 12 H 2.130457 5.611692 4.305885 5.013215 4.658013 13 H 1.088603 5.935764 2.458498 4.305871 5.306429 14 H 4.600729 3.725444 5.999266 4.922304 2.702606 15 H 4.042737 5.102071 5.932579 5.611146 4.022396 16 H 4.918634 1.801861 5.560394 3.721454 1.080505 17 O 5.246066 3.994125 6.205012 5.010486 3.327391 18 S 5.167440 3.222772 5.616688 4.131101 2.882380 19 O 5.050106 3.624534 5.063525 3.780958 3.519092 11 12 13 14 15 11 C 0.000000 12 H 2.637344 0.000000 13 H 4.571666 2.494493 0.000000 14 H 1.081936 3.719228 5.560752 0.000000 15 H 1.080779 2.437892 4.763884 1.800634 0.000000 16 H 2.702919 4.920991 6.001424 2.092777 3.725346 17 O 3.039367 4.864020 6.159252 2.697854 3.604731 18 S 3.757120 5.358978 6.115998 3.473542 4.549549 19 O 4.665945 5.695451 5.890723 4.616302 5.451663 16 17 18 19 16 H 0.000000 17 O 3.081804 0.000000 18 S 2.985793 1.409732 0.000000 19 O 3.978102 2.628026 1.407952 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4979543 0.6943389 0.6017893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6048579739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000529 0.000268 0.000082 Rot= 1.000000 0.000005 -0.000025 -0.000093 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) = -0.126178661919E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=7.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.68D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=2.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.04D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.34D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007557 -0.000003910 -0.000043843 2 6 0.000046509 0.000031628 -0.000098755 3 6 -0.000083942 0.000077350 -0.000013691 4 6 -0.000194853 0.000071080 0.000030522 5 6 -0.000278382 0.000016353 0.000157597 6 6 -0.000179983 -0.000035363 0.000126702 7 1 -0.000003881 0.000016222 0.000001359 8 1 0.000010250 0.000004412 -0.000007884 9 1 0.000011796 0.000018610 -0.000022340 10 6 -0.000112345 0.000148722 0.000034930 11 6 -0.000205819 0.000099830 -0.000029752 12 1 -0.000029641 -0.000014630 0.000029237 13 1 -0.000015382 -0.000009174 0.000021696 14 1 -0.000019368 0.000011867 -0.000014618 15 1 -0.000022930 0.000002887 0.000004076 16 1 -0.000019292 0.000012535 0.000006160 17 8 0.000547762 -0.000193883 0.000081436 18 16 0.000455966 -0.000254812 -0.000112305 19 8 0.000101092 0.000000278 -0.000150528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547762 RMS 0.000131268 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 22 Maximum DWI gradient std dev = 0.020632332 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26565 NET REACTION COORDINATE UP TO THIS POINT = 7.43890 # 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 -2.533547 -1.205503 -0.280346 2 6 0 -1.460033 -1.376027 0.515240 3 6 0 -0.640645 -0.242449 0.976283 4 6 0 -1.007779 1.107780 0.473095 5 6 0 -2.213851 1.208788 -0.365584 6 6 0 -2.928533 0.125474 -0.725681 7 1 0 0.661630 -1.427528 2.187637 8 1 0 -3.138806 -2.045851 -0.618468 9 1 0 -1.152708 -2.366231 0.852177 10 6 0 0.394863 -0.451755 1.809940 11 6 0 -0.276317 2.203944 0.736399 12 1 0 -2.494311 2.210941 -0.691233 13 1 0 -3.813709 0.200596 -1.354883 14 1 0 0.638459 2.194352 1.314080 15 1 0 -0.527086 3.188411 0.367662 16 1 0 1.005944 0.340888 2.217107 17 8 0 2.261636 1.033078 -0.520039 18 16 0 2.223412 -0.373083 -0.430363 19 8 0 1.851709 -1.459985 -1.244277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347022 0.000000 3 C 2.467725 1.472738 0.000000 4 C 2.871745 2.524996 1.486978 0.000000 5 C 2.436857 2.832907 2.526198 1.472479 0.000000 6 C 1.458025 2.439444 2.875150 2.468053 1.346852 7 H 4.043438 2.702040 2.137220 3.486311 4.662349 8 H 1.089426 2.133597 3.469337 3.959567 3.392959 9 H 2.129933 1.090174 2.188163 3.497636 3.922974 10 C 3.676006 2.443597 1.345760 2.487310 3.780966 11 C 4.213453 3.777074 2.484978 1.343853 2.441053 12 H 3.441287 3.923219 3.497973 2.186870 1.090419 13 H 2.184160 3.394538 3.962191 3.469543 2.134176 14 H 4.915570 4.217750 2.772763 2.144293 3.453734 15 H 4.873630 4.661144 3.486275 2.138038 2.702172 16 H 4.599630 3.453287 2.142705 2.772144 4.217894 17 O 5.297403 4.552627 3.505593 3.417744 4.481598 18 S 4.831572 3.932916 3.193515 3.667396 4.711244 19 O 4.497155 3.751078 3.553183 4.209449 4.941987 6 7 8 9 10 6 C 0.000000 7 H 4.877347 0.000000 8 H 2.184116 4.764437 0.000000 9 H 3.442642 2.440582 2.491992 0.000000 10 C 4.219898 1.079792 4.574399 2.641496 0.000000 11 C 3.673141 4.021619 5.300025 4.654885 2.942059 12 H 2.130471 5.611267 4.305920 5.013234 4.657590 13 H 1.088611 5.935393 2.458520 4.305884 5.306010 14 H 4.600469 3.725809 5.998482 4.921437 2.703165 15 H 4.042762 5.102180 5.932203 5.610721 4.022557 16 H 4.917979 1.801865 5.560213 3.721734 1.080504 17 O 5.272940 3.993259 6.217256 5.009593 3.334423 18 S 5.184430 3.225670 5.620224 4.125013 2.892877 19 O 5.062938 3.632544 5.063607 3.773979 3.530888 11 12 13 14 15 11 C 0.000000 12 H 2.637742 0.000000 13 H 4.571653 2.494540 0.000000 14 H 1.081953 3.719651 5.560596 0.000000 15 H 1.080753 2.438582 4.764041 1.800654 0.000000 16 H 2.703269 4.920094 6.000654 2.094237 3.725455 17 O 3.064436 4.902622 6.188684 2.710582 3.634617 18 S 3.775056 5.385364 6.134385 3.485237 4.570155 19 O 4.677173 5.715720 5.904805 4.622915 5.464851 16 17 18 19 16 H 0.000000 17 O 3.089961 0.000000 18 S 3.000181 1.409536 0.000000 19 O 3.992448 2.628293 1.407826 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4981519 0.6903122 0.5981508 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.3248527972 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000525 0.000260 0.000057 Rot= 1.000000 0.000009 -0.000031 -0.000090 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) = -0.126819079509E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.05D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.66D-06 Max=5.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.57D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.01D-08 Max=6.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012098 0.000001157 -0.000037079 2 6 0.000041660 0.000029002 -0.000097844 3 6 -0.000074658 0.000068232 -0.000019706 4 6 -0.000176083 0.000064758 0.000019638 5 6 -0.000258214 0.000015337 0.000152376 6 6 -0.000173725 -0.000034386 0.000128280 7 1 -0.000003385 0.000014828 0.000000403 8 1 0.000008668 0.000005103 -0.000006913 9 1 0.000010166 0.000019656 -0.000022430 10 6 -0.000101037 0.000133153 0.000024094 11 6 -0.000175969 0.000084358 -0.000049040 12 1 -0.000026435 -0.000015815 0.000028943 13 1 -0.000013787 -0.000009117 0.000022878 14 1 -0.000018277 0.000009958 -0.000017738 15 1 -0.000019456 0.000001914 0.000001980 16 1 -0.000017982 0.000010617 0.000004905 17 8 0.000491762 -0.000180111 0.000093065 18 16 0.000420963 -0.000229048 -0.000089259 19 8 0.000097888 0.000010405 -0.000136554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491762 RMS 0.000120035 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 20 Maximum DWI gradient std dev = 0.023925554 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26564 NET REACTION COORDINATE UP TO THIS POINT = 7.70455 # 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 -2.534268 -1.206472 -0.281986 2 6 0 -1.457879 -1.374826 0.510145 3 6 0 -0.644157 -0.238768 0.975210 4 6 0 -1.016212 1.110947 0.474123 5 6 0 -2.227217 1.209827 -0.357774 6 6 0 -2.938137 0.124537 -0.719337 7 1 0 0.659764 -1.420338 2.188189 8 1 0 -3.135457 -2.048549 -0.623026 9 1 0 -1.144026 -2.364910 0.841367 10 6 0 0.389906 -0.445172 1.811214 11 6 0 -0.284975 2.208174 0.733315 12 1 0 -2.514276 2.212019 -0.677449 13 1 0 -3.826746 0.197990 -1.343891 14 1 0 0.633445 2.199754 1.305247 15 1 0 -0.539788 3.192433 0.366873 16 1 0 0.997332 0.349337 2.220210 17 8 0 2.280233 1.028016 -0.516146 18 16 0 2.231505 -0.377969 -0.431734 19 8 0 1.855368 -1.460051 -1.249820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347006 0.000000 3 C 2.467693 1.472772 0.000000 4 C 2.871694 2.524963 1.487025 0.000000 5 C 2.436909 2.832948 2.526134 1.472536 0.000000 6 C 1.458071 2.439442 2.875034 2.468025 1.346844 7 H 4.043432 2.702280 2.137202 3.486305 4.662012 8 H 1.089417 2.133599 3.469329 3.959463 3.392974 9 H 2.129946 1.090173 2.188209 3.497540 3.923007 10 C 3.675848 2.443635 1.345657 2.487265 3.780591 11 C 4.213071 3.776692 2.484965 1.343799 2.441204 12 H 3.441348 3.923240 3.497854 2.186932 1.090405 13 H 2.184183 3.394514 3.962052 3.469548 2.134182 14 H 4.914885 4.217043 2.772649 2.144210 3.453836 15 H 4.873329 4.660823 3.486274 2.138005 2.702454 16 H 4.599317 3.453277 2.142517 2.771864 4.217127 17 O 5.312926 4.560746 3.518656 3.442973 4.513895 18 S 4.839569 3.936041 3.204419 3.685800 4.733579 19 O 4.502211 3.752646 3.562291 4.222320 4.958981 6 7 8 9 10 6 C 0.000000 7 H 4.877011 0.000000 8 H 2.184150 4.764587 0.000000 9 H 3.442670 2.441271 2.492054 0.000000 10 C 4.219494 1.079760 4.574334 2.641769 0.000000 11 C 3.673011 4.021851 5.299491 4.654325 2.942376 12 H 2.130492 5.610742 4.305957 5.013249 4.657079 13 H 1.088618 5.934926 2.458548 4.305902 5.305516 14 H 4.600181 3.726304 5.997578 4.920442 2.703877 15 H 4.042761 5.102329 5.931719 5.610196 4.022763 16 H 4.917254 1.801867 5.560017 3.722063 1.080503 17 O 5.299901 3.991714 6.229476 5.008027 3.340692 18 S 5.201964 3.228142 5.624208 4.118608 2.902898 19 O 5.076418 3.640186 5.064340 3.766723 3.542243 11 12 13 14 15 11 C 0.000000 12 H 2.638191 0.000000 13 H 4.571626 2.494601 0.000000 14 H 1.081976 3.720132 5.560422 0.000000 15 H 1.080728 2.439349 4.764189 1.800675 0.000000 16 H 2.703783 4.919085 5.999787 2.096095 3.725693 17 O 3.087754 4.941174 6.218464 2.720727 3.662915 18 S 3.791854 5.412102 6.153549 3.495077 4.589729 19 O 4.687192 5.736331 5.919828 4.627704 5.476867 16 17 18 19 16 H 0.000000 17 O 3.097432 0.000000 18 S 3.014127 1.409359 0.000000 19 O 4.006397 2.628548 1.407709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4988995 0.6863325 0.5945350 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0566227051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000519 0.000249 0.000030 Rot= 1.000000 0.000013 -0.000038 -0.000087 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) = -0.127406928917E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.69D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.30D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.09D-05 Max=7.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.99D-08 Max=6.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.29D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016264 0.000005874 -0.000030786 2 6 0.000036347 0.000026383 -0.000097161 3 6 -0.000066475 0.000059736 -0.000024854 4 6 -0.000158603 0.000059825 0.000009579 5 6 -0.000238956 0.000014753 0.000148230 6 6 -0.000167898 -0.000033760 0.000129782 7 1 -0.000003036 0.000013485 -0.000000333 8 1 0.000007162 0.000005681 -0.000006063 9 1 0.000008483 0.000020720 -0.000022562 10 6 -0.000091460 0.000118724 0.000015077 11 6 -0.000148529 0.000069036 -0.000067208 12 1 -0.000023287 -0.000016993 0.000028816 13 1 -0.000011995 -0.000009138 0.000024170 14 1 -0.000017830 0.000008036 -0.000020966 15 1 -0.000016233 0.000001040 0.000000035 16 1 -0.000016808 0.000008864 0.000003799 17 8 0.000440536 -0.000166486 0.000103359 18 16 0.000389422 -0.000205454 -0.000069124 19 8 0.000095423 0.000019675 -0.000123791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000440536 RMS 0.000110089 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 8 Maximum DWI gradient std dev = 0.027856352 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26563 NET REACTION COORDINATE UP TO THIS POINT = 7.97017 # 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 -2.535328 -1.207340 -0.283455 2 6 0 -1.455746 -1.373656 0.504728 3 6 0 -0.647546 -0.235248 0.973760 4 6 0 -1.024393 1.113944 0.474726 5 6 0 -2.240787 1.210850 -0.349602 6 6 0 -2.948227 0.123696 -0.712369 7 1 0 0.657928 -1.413422 2.188336 8 1 0 -3.132609 -2.051030 -0.627332 9 1 0 -1.135240 -2.363612 0.829897 10 6 0 0.385045 -0.438844 1.812110 11 6 0 -0.292805 2.212036 0.728951 12 1 0 -2.534519 2.213080 -0.662979 13 1 0 -3.840599 0.195568 -1.331730 14 1 0 0.629658 2.204623 1.294412 15 1 0 -0.551528 3.196062 0.364700 16 1 0 0.988766 0.357471 2.223071 17 8 0 2.298306 1.023046 -0.511494 18 16 0 2.239642 -0.382731 -0.432803 19 8 0 1.859225 -1.459783 -1.255346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346993 0.000000 3 C 2.467645 1.472804 0.000000 4 C 2.871606 2.524900 1.487066 0.000000 5 C 2.436960 2.832991 2.526044 1.472591 0.000000 6 C 1.458119 2.439444 2.874891 2.467979 1.346838 7 H 4.043402 2.702543 2.137184 3.486293 4.661597 8 H 1.089408 2.133604 3.469308 3.959314 3.392984 9 H 2.129968 1.090171 2.188259 3.497403 3.923038 10 C 3.675671 2.443693 1.345559 2.487220 3.780144 11 C 4.212601 3.776228 2.484949 1.343748 2.441369 12 H 3.441411 3.923259 3.497697 2.186997 1.090389 13 H 2.184208 3.394490 3.961877 3.469541 2.134190 14 H 4.914091 4.216229 2.772550 2.144143 3.453957 15 H 4.872937 4.660423 3.486267 2.137972 2.702756 16 H 4.598972 3.453281 2.142338 2.771600 4.216268 17 O 5.328287 4.568347 3.530910 3.467163 4.545861 18 S 4.847950 3.939136 3.214969 3.703724 4.756119 19 O 4.507815 3.754239 3.571036 4.234675 4.976219 6 7 8 9 10 6 C 0.000000 7 H 4.876594 0.000000 8 H 2.184184 4.764735 0.000000 9 H 3.442703 2.442062 2.492129 0.000000 10 C 4.219022 1.079728 4.574267 2.642110 0.000000 11 C 3.672850 4.022145 5.298841 4.653648 2.942768 12 H 2.130520 5.610101 4.305997 5.013259 4.656461 13 H 1.088624 5.934346 2.458583 4.305926 5.304930 14 H 4.599856 3.726949 5.996527 4.919289 2.704767 15 H 4.042731 5.102526 5.931111 5.609555 4.023022 16 H 4.916439 1.801867 5.559803 3.722450 1.080503 17 O 5.326846 3.989524 6.241651 5.005799 3.346166 18 S 5.220020 3.230250 5.628690 4.111950 2.912441 19 O 5.090562 3.647494 5.065805 3.759251 3.553141 11 12 13 14 15 11 C 0.000000 12 H 2.638702 0.000000 13 H 4.571585 2.494679 0.000000 14 H 1.082007 3.720680 5.560226 0.000000 15 H 1.080705 2.440212 4.764328 1.800698 0.000000 16 H 2.704483 4.917937 5.998799 2.098413 3.726076 17 O 3.109061 4.979491 6.248493 2.727968 3.689345 18 S 3.807333 5.439102 6.173478 3.502816 4.608080 19 O 4.695841 5.757240 5.935825 4.630439 5.487547 16 17 18 19 16 H 0.000000 17 O 3.104147 0.000000 18 S 3.027582 1.409200 0.000000 19 O 4.019887 2.628792 1.407598 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5002215 0.6824103 0.5909569 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.8013447233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000512 0.000236 0.000001 Rot= 1.000000 0.000017 -0.000045 -0.000082 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) = -0.127948908882E-01 A.U. after 13 cycles NFock= 12 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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.69D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.58D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.55D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.96D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.27D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020060 0.000010224 -0.000024850 2 6 0.000030601 0.000023779 -0.000096776 3 6 -0.000059247 0.000051894 -0.000029290 4 6 -0.000142291 0.000056472 0.000000269 5 6 -0.000220537 0.000014594 0.000145114 6 6 -0.000162594 -0.000033398 0.000131323 7 1 -0.000002794 0.000012183 -0.000000892 8 1 0.000005723 0.000006131 -0.000005316 9 1 0.000006770 0.000021761 -0.000022734 10 6 -0.000083378 0.000105407 0.000007539 11 6 -0.000123599 0.000053649 -0.000084398 12 1 -0.000020192 -0.000018129 0.000028828 13 1 -0.000009999 -0.000009223 0.000025589 14 1 -0.000018084 0.000006068 -0.000024319 15 1 -0.000013263 0.000000254 -0.000001789 16 1 -0.000015753 0.000007287 0.000002826 17 8 0.000393891 -0.000153125 0.000112578 18 16 0.000361171 -0.000184011 -0.000051476 19 8 0.000093635 0.000028184 -0.000112224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393891 RMS 0.000101404 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 21 Maximum DWI gradient std dev = 0.032516984 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26561 NET REACTION COORDINATE UP TO THIS POINT = 8.23579 # 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 -2.536761 -1.208096 -0.284732 2 6 0 -1.453670 -1.372533 0.498998 3 6 0 -0.650802 -0.231925 0.971927 4 6 0 -1.032257 1.116738 0.474870 5 6 0 -2.254500 1.211855 -0.341067 6 6 0 -2.958784 0.122968 -0.704756 7 1 0 0.656075 -1.406844 2.188110 8 1 0 -3.130331 -2.053267 -0.631357 9 1 0 -1.126424 -2.362357 0.817777 10 6 0 0.380274 -0.432831 1.812637 11 6 0 -0.299698 2.215468 0.723212 12 1 0 -2.554940 2.214128 -0.647816 13 1 0 -3.855249 0.193365 -1.318357 14 1 0 0.627217 2.208860 1.281430 15 1 0 -0.562160 3.199243 0.361035 16 1 0 0.980271 0.365220 2.225680 17 8 0 2.315737 1.018219 -0.506059 18 16 0 2.247800 -0.387331 -0.433558 19 8 0 1.863295 -1.459157 -1.260833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346981 0.000000 3 C 2.467578 1.472836 0.000000 4 C 2.871478 2.524805 1.487100 0.000000 5 C 2.437009 2.833037 2.525926 1.472644 0.000000 6 C 1.458169 2.439449 2.874716 2.467915 1.346834 7 H 4.043347 2.702833 2.137163 3.486276 4.661091 8 H 1.089397 2.133610 3.469275 3.959114 3.392988 9 H 2.129999 1.090166 2.188313 3.497220 3.923068 10 C 3.675472 2.443776 1.345465 2.487173 3.779613 11 C 4.212030 3.775669 2.484928 1.343698 2.441552 12 H 3.441479 3.923278 3.497497 2.187065 1.090371 13 H 2.184236 3.394466 3.961660 3.469520 2.134202 14 H 4.913167 4.215290 2.772464 2.144090 3.454100 15 H 4.872444 4.659932 3.486254 2.137938 2.703086 16 H 4.598588 3.453301 2.142167 2.771350 4.215297 17 O 5.343426 4.575398 3.542267 3.490128 4.577312 18 S 4.856730 3.942228 3.225125 3.721053 4.778771 19 O 4.514011 3.755897 3.579384 4.246424 4.993647 6 7 8 9 10 6 C 0.000000 7 H 4.876085 0.000000 8 H 2.184219 4.764885 0.000000 9 H 3.442744 2.442974 2.492222 0.000000 10 C 4.218470 1.079698 4.574196 2.642528 0.000000 11 C 3.672654 4.022508 5.298059 4.652837 2.943246 12 H 2.130559 5.609326 4.306042 5.013266 4.655718 13 H 1.088629 5.933636 2.458623 4.305958 5.304235 14 H 4.599487 3.727762 5.995302 4.917952 2.705862 15 H 4.042670 5.102778 5.930363 5.608779 4.023344 16 H 4.915516 1.801867 5.559567 3.722906 1.080502 17 O 5.353646 3.986722 6.253749 5.002930 3.350808 18 S 5.238556 3.232049 5.633716 4.105113 2.921492 19 O 5.105368 3.654494 5.068086 3.751640 3.563554 11 12 13 14 15 11 C 0.000000 12 H 2.639287 0.000000 13 H 4.571526 2.494777 0.000000 14 H 1.082046 3.721309 5.560001 0.000000 15 H 1.080682 2.441189 4.764462 1.800724 0.000000 16 H 2.705393 4.916621 5.997665 2.101253 3.726618 17 O 3.128100 5.017348 6.278637 2.732003 3.713625 18 S 3.821311 5.466242 6.194133 3.508230 4.625015 19 O 4.702960 5.778374 5.952804 4.630911 5.496724 16 17 18 19 16 H 0.000000 17 O 3.110029 0.000000 18 S 3.040479 1.409057 0.000000 19 O 4.032847 2.629026 1.407494 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5021385 0.6785591 0.5874341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.5603456504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000502 0.000220 -0.000029 Rot= 1.000000 0.000022 -0.000052 -0.000077 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) = -0.128451591855E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.68D-03 Max=1.43D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=7.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.54D-07 Max=2.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.94D-08 Max=6.58D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.25D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023513 0.000014171 -0.000019152 2 6 0.000024470 0.000021210 -0.000096725 3 6 -0.000052889 0.000044755 -0.000033163 4 6 -0.000126985 0.000054804 -0.000008347 5 6 -0.000202920 0.000014836 0.000142975 6 6 -0.000157844 -0.000033184 0.000132936 7 1 -0.000002639 0.000010916 -0.000001311 8 1 0.000004351 0.000006440 -0.000004653 9 1 0.000005044 0.000022724 -0.000022925 10 6 -0.000076531 0.000093162 0.000001170 11 6 -0.000101274 0.000038016 -0.000100720 12 1 -0.000017171 -0.000019166 0.000028946 13 1 -0.000007808 -0.000009341 0.000027133 14 1 -0.000019060 0.000004036 -0.000027789 15 1 -0.000010565 -0.000000464 -0.000003507 16 1 -0.000014789 0.000005894 0.000001965 17 8 0.000351603 -0.000140140 0.000120960 18 16 0.000336067 -0.000164664 -0.000035938 19 8 0.000092452 0.000035994 -0.000101854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351603 RMS 0.000093957 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000018 at pt 7 Maximum DWI gradient std dev = 0.037951419 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26560 NET REACTION COORDINATE UP TO THIS POINT = 8.50139 # 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 -2.538597 -1.208731 -0.285797 2 6 0 -1.451693 -1.371473 0.492976 3 6 0 -0.653914 -0.228841 0.969710 4 6 0 -1.039739 1.119299 0.474525 5 6 0 -2.268275 1.212843 -0.332184 6 6 0 -2.969772 0.122369 -0.696492 7 1 0 0.654170 -1.400665 2.187539 8 1 0 -3.128691 -2.055231 -0.635067 9 1 0 -1.117666 -2.361162 0.805044 10 6 0 0.375595 -0.427192 1.812799 11 6 0 -0.305559 2.218410 0.716030 12 1 0 -2.575406 2.215167 -0.631987 13 1 0 -3.870649 0.191414 -1.303760 14 1 0 0.626211 2.212370 1.266209 15 1 0 -0.571552 3.201925 0.355794 16 1 0 0.971881 0.372507 2.228019 17 8 0 2.332396 1.013588 -0.499832 18 16 0 2.255948 -0.391726 -0.433991 19 8 0 1.867584 -1.458155 -1.266256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346971 0.000000 3 C 2.467491 1.472866 0.000000 4 C 2.871304 2.524676 1.487128 0.000000 5 C 2.437057 2.833087 2.525775 1.472695 0.000000 6 C 1.458222 2.439460 2.874504 2.467829 1.346830 7 H 4.043264 2.703156 2.137139 3.486254 4.660484 8 H 1.089386 2.133619 3.469226 3.958858 3.392986 9 H 2.130040 1.090158 2.188372 3.496987 3.923097 10 C 3.675244 2.443886 1.345374 2.487124 3.778984 11 C 4.211343 3.775002 2.484903 1.343648 2.441756 12 H 3.441552 3.923297 3.497247 2.187137 1.090351 13 H 2.184266 3.394440 3.961396 3.469484 2.134216 14 H 4.912094 4.214203 2.772390 2.144052 3.454268 15 H 4.871837 4.659339 3.486235 2.137903 2.703448 16 H 4.598156 3.453339 2.142002 2.771110 4.214192 17 O 5.358272 4.581868 3.552637 3.511672 4.608035 18 S 4.865914 3.945348 3.234843 3.737667 4.801417 19 O 4.520834 3.757660 3.587298 4.257477 5.011192 6 7 8 9 10 6 C 0.000000 7 H 4.875472 0.000000 8 H 2.184255 4.765039 0.000000 9 H 3.442794 2.444023 2.492335 0.000000 10 C 4.217824 1.079668 4.574121 2.643035 0.000000 11 C 3.672416 4.022949 5.297126 4.651872 2.943821 12 H 2.130608 5.608398 4.306092 5.013267 4.654831 13 H 1.088632 5.932779 2.458671 4.305996 5.303414 14 H 4.599065 3.728761 5.993877 4.916399 2.707187 15 H 4.042577 5.103089 5.929456 5.607852 4.023735 16 H 4.914465 1.801866 5.559304 3.723441 1.080502 17 O 5.380143 3.983344 6.265733 4.999457 3.354576 18 S 5.257505 3.233586 5.639328 4.098190 2.930026 19 O 5.120811 3.661200 5.071258 3.743985 3.573443 11 12 13 14 15 11 C 0.000000 12 H 2.639956 0.000000 13 H 4.571447 2.494896 0.000000 14 H 1.082094 3.722030 5.559744 0.000000 15 H 1.080659 2.442301 4.764592 1.800753 0.000000 16 H 2.706533 4.915107 5.996361 2.104676 3.727334 17 O 3.144634 5.054481 6.308727 2.732590 3.735483 18 S 3.833624 5.493367 6.215443 3.511131 4.640350 19 O 4.708411 5.799633 5.970745 4.628946 5.504251 16 17 18 19 16 H 0.000000 17 O 3.114989 0.000000 18 S 3.052733 1.408931 0.000000 19 O 4.045190 2.629252 1.407395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5046633 0.6747952 0.5839868 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3350077455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000490 0.000201 -0.000060 Rot= 1.000000 0.000026 -0.000059 -0.000071 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) = -0.128921360007E-01 A.U. after 14 cycles NFock= 13 Conv=0.22D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.53D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.92D-08 Max=6.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.24D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026642 0.000017663 -0.000013613 2 6 0.000017999 0.000018698 -0.000096967 3 6 -0.000047290 0.000038336 -0.000036609 4 6 -0.000112545 0.000054853 -0.000016305 5 6 -0.000186121 0.000015416 0.000141686 6 6 -0.000153641 -0.000032946 0.000134632 7 1 -0.000002547 0.000009685 -0.000001620 8 1 0.000003043 0.000006598 -0.000004046 9 1 0.000003344 0.000023533 -0.000023115 10 6 -0.000070683 0.000081943 -0.000004322 11 6 -0.000081638 0.000022041 -0.000116228 12 1 -0.000014262 -0.000020036 0.000029126 13 1 -0.000005458 -0.000009463 0.000028771 14 1 -0.000020714 0.000001928 -0.000031327 15 1 -0.000008148 -0.000001138 -0.000005131 16 1 -0.000013886 0.000004699 0.000001201 17 8 0.000313409 -0.000127665 0.000128719 18 16 0.000313966 -0.000147297 -0.000022193 19 8 0.000091816 0.000043151 -0.000092661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313966 RMS 0.000087716 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 7 Maximum DWI gradient std dev = 0.044314714 at pt 50 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 8.76697 # 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 -2.540857 -1.209236 -0.286626 2 6 0 -1.449857 -1.370491 0.486697 3 6 0 -0.656870 -0.226031 0.967116 4 6 0 -1.046777 1.121599 0.473670 5 6 0 -2.282016 1.213811 -0.322986 6 6 0 -2.981136 0.121913 -0.687589 7 1 0 0.652186 -1.394947 2.186647 8 1 0 -3.127753 -2.056897 -0.638422 9 1 0 -1.109068 -2.360045 0.791761 10 6 0 0.371020 -0.421986 1.812596 11 6 0 -0.310318 2.220811 0.707376 12 1 0 -2.595762 2.216201 -0.615546 13 1 0 -3.886718 0.189745 -1.287959 14 1 0 0.626681 2.215072 1.248721 15 1 0 -0.579600 3.204064 0.348936 16 1 0 0.963649 0.379264 2.230055 17 8 0 2.348158 1.009201 -0.492820 18 16 0 2.264052 -0.395881 -0.434098 19 8 0 1.872093 -1.456764 -1.271591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346964 0.000000 3 C 2.467380 1.472895 0.000000 4 C 2.871083 2.524512 1.487152 0.000000 5 C 2.437104 2.833142 2.525589 1.472745 0.000000 6 C 1.458278 2.439474 2.874252 2.467720 1.346828 7 H 4.043153 2.703518 2.137112 3.486225 4.659765 8 H 1.089375 2.133631 3.469162 3.958541 3.392979 9 H 2.130094 1.090146 2.188435 3.496700 3.923125 10 C 3.674986 2.444026 1.345286 2.487071 3.778245 11 C 4.210530 3.774215 2.484874 1.343598 2.441984 12 H 3.441631 3.923315 3.496944 2.187213 1.090328 13 H 2.184298 3.394412 3.961079 3.469431 2.134233 14 H 4.910852 4.212951 2.772325 2.144026 3.454461 15 H 4.871107 4.658635 3.486211 2.137866 2.703850 16 H 4.597670 3.453397 2.141840 2.770877 4.212935 17 O 5.372750 4.587735 3.561938 3.531617 4.637803 18 S 4.875493 3.948525 3.244077 3.753448 4.823917 19 O 4.528305 3.759570 3.594741 4.267750 5.028761 6 7 8 9 10 6 C 0.000000 7 H 4.874743 0.000000 8 H 2.184291 4.765200 0.000000 9 H 3.442852 2.445227 2.492471 0.000000 10 C 4.217072 1.079640 4.574040 2.643641 0.000000 11 C 3.672134 4.023476 5.296027 4.650738 2.944504 12 H 2.130668 5.607302 4.306148 5.013263 4.653783 13 H 1.088634 5.931760 2.458725 4.306043 5.302451 14 H 4.598581 3.729958 5.992228 4.914604 2.708762 15 H 4.042451 5.103467 5.928378 5.606758 4.024203 16 H 4.913268 1.801865 5.559012 3.724065 1.080501 17 O 5.406162 3.979421 6.277560 4.995436 3.357426 18 S 5.276776 3.234896 5.645554 4.091284 2.938007 19 O 5.136838 3.667615 5.075384 3.736396 3.582763 11 12 13 14 15 11 C 0.000000 12 H 2.640719 0.000000 13 H 4.571348 2.495041 0.000000 14 H 1.082152 3.722852 5.559447 0.000000 15 H 1.080638 2.443564 4.764721 1.800786 0.000000 16 H 2.707921 4.913368 5.994864 2.108733 3.728232 17 O 3.158475 5.090604 6.338567 2.729573 3.754695 18 S 3.844141 5.520297 6.237307 3.511400 4.653933 19 O 4.712089 5.820893 5.989587 4.624435 5.510011 16 17 18 19 16 H 0.000000 17 O 3.118931 0.000000 18 S 3.064247 1.408821 0.000000 19 O 4.056821 2.629469 1.407302 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5077977 0.6711359 0.5806355 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.1266230791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000475 0.000180 -0.000092 Rot= 1.000000 0.000031 -0.000066 -0.000065 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) = -0.129364293271E-01 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.67D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=7.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.90D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.23D-09 Max=8.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029502 0.000020641 -0.000008156 2 6 0.000011292 0.000016285 -0.000097450 3 6 -0.000042397 0.000032650 -0.000039739 4 6 -0.000098872 0.000056459 -0.000023625 5 6 -0.000170168 0.000016235 0.000141061 6 6 -0.000149981 -0.000032502 0.000136430 7 1 -0.000002500 0.000008494 -0.000001854 8 1 0.000001807 0.000006603 -0.000003476 9 1 0.000001701 0.000024110 -0.000023259 10 6 -0.000065585 0.000071683 -0.000009202 11 6 -0.000064702 0.000005780 -0.000130919 12 1 -0.000011504 -0.000020666 0.000029296 13 1 -0.000003013 -0.000009542 0.000030446 14 1 -0.000022938 -0.000000238 -0.000034834 15 1 -0.000006015 -0.000001793 -0.000006681 16 1 -0.000013011 0.000003703 0.000000515 17 8 0.000279010 -0.000115889 0.000136023 18 16 0.000294716 -0.000131732 -0.000009979 19 8 0.000091664 0.000049718 -0.000084597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294716 RMS 0.000082634 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 23 Maximum DWI gradient std dev = 0.051125663 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.03255 # 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 -2.543555 -1.209603 -0.287196 2 6 0 -1.448207 -1.369601 0.480208 3 6 0 -0.659659 -0.223524 0.964157 4 6 0 -1.053317 1.123617 0.472298 5 6 0 -2.295615 1.214761 -0.313520 6 6 0 -2.992801 0.121613 -0.678081 7 1 0 0.650114 -1.389740 2.185448 8 1 0 -3.127570 -2.058245 -0.641378 9 1 0 -1.100735 -2.359023 0.778019 10 6 0 0.366571 -0.417258 1.812024 11 6 0 -0.313944 2.222632 0.697269 12 1 0 -2.615834 2.217236 -0.598585 13 1 0 -3.903347 0.188386 -1.271016 14 1 0 0.628612 2.216900 1.229019 15 1 0 -0.586240 3.205627 0.340466 16 1 0 0.955637 0.385433 2.231747 17 8 0 2.362909 1.005103 -0.485049 18 16 0 2.272074 -0.399762 -0.433882 19 8 0 1.876814 -1.454984 -1.276811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346958 0.000000 3 C 2.467245 1.472924 0.000000 4 C 2.870811 2.524309 1.487172 0.000000 5 C 2.437152 2.833201 2.525366 1.472794 0.000000 6 C 1.458338 2.439492 2.873955 2.467586 1.346827 7 H 4.043011 2.703923 2.137082 3.486190 4.658926 8 H 1.089362 2.133646 3.469081 3.958162 3.392964 9 H 2.130159 1.090130 2.188504 3.496354 3.923153 10 C 3.674693 2.444199 1.345199 2.487015 3.777388 11 C 4.209582 3.773302 2.484840 1.343547 2.442237 12 H 3.441717 3.923333 3.496583 2.187293 1.090302 13 H 2.184333 3.394380 3.960704 3.469361 2.134254 14 H 4.909428 4.211518 2.772267 2.144011 3.454681 15 H 4.870247 4.657814 3.486181 2.137828 2.704295 16 H 4.597126 3.453477 2.141681 2.770645 4.211510 17 O 5.386785 4.592988 3.570104 3.549811 4.666394 18 S 4.885452 3.951789 3.252788 3.768298 4.846128 19 O 4.536432 3.761672 3.601684 4.277176 5.046250 6 7 8 9 10 6 C 0.000000 7 H 4.873891 0.000000 8 H 2.184329 4.765369 0.000000 9 H 3.442920 2.446597 2.492632 0.000000 10 C 4.216205 1.079612 4.573952 2.644353 0.000000 11 C 3.671804 4.024092 5.294750 4.649422 2.945302 12 H 2.130741 5.606026 4.306210 5.013253 4.652562 13 H 1.088634 5.930567 2.458786 4.306097 5.301333 14 H 4.598032 3.731363 5.990339 4.912547 2.710600 15 H 4.042291 5.103913 5.927118 5.605487 4.024752 16 H 4.911911 1.801867 5.558686 3.724786 1.080500 17 O 5.431524 3.974983 6.289189 4.990943 3.359319 18 S 5.296260 3.236000 5.652412 4.084513 2.945394 19 O 5.153377 3.673729 5.080508 3.728996 3.591464 11 12 13 14 15 11 C 0.000000 12 H 2.641584 0.000000 13 H 4.571227 2.495212 0.000000 14 H 1.082222 3.723784 5.559109 0.000000 15 H 1.080617 2.444992 4.764852 1.800826 0.000000 16 H 2.709569 4.911384 5.993155 2.113453 3.729320 17 O 3.169510 5.125430 6.367945 2.722915 3.771109 18 S 3.852784 5.546841 6.259595 3.509007 4.665663 19 O 4.713945 5.842010 6.009240 4.617351 5.513939 16 17 18 19 16 H 0.000000 17 O 3.121760 0.000000 18 S 3.074917 1.408728 0.000000 19 O 4.067638 2.629677 1.407214 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5115304 0.6675979 0.5773995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9362205864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000458 0.000157 -0.000123 Rot= 1.000000 0.000036 -0.000072 -0.000057 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) = -0.129786018907E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.33D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=7.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.89D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.88D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.22D-09 Max=8.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032153 0.000023050 -0.000002724 2 6 0.000004417 0.000013999 -0.000098034 3 6 -0.000038140 0.000027688 -0.000042667 4 6 -0.000085924 0.000059293 -0.000030338 5 6 -0.000155150 0.000017168 0.000140846 6 6 -0.000146791 -0.000031667 0.000138276 7 1 -0.000002477 0.000007357 -0.000002051 8 1 0.000000650 0.000006463 -0.000002918 9 1 0.000000162 0.000024380 -0.000023323 10 6 -0.000061005 0.000062297 -0.000013708 11 6 -0.000050396 -0.000010540 -0.000144724 12 1 -0.000008961 -0.000020989 0.000029398 13 1 -0.000000563 -0.000009536 0.000032083 14 1 -0.000025536 -0.000002422 -0.000038171 15 1 -0.000004173 -0.000002445 -0.000008145 16 1 -0.000012133 0.000002908 -0.000000103 17 8 0.000248107 -0.000104946 0.000142965 18 16 0.000278139 -0.000117749 0.000000974 19 8 0.000091928 0.000055692 -0.000077636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278139 RMS 0.000078635 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 29 Maximum DWI gradient std dev = 0.058144914 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26557 NET REACTION COORDINATE UP TO THIS POINT = 9.29812 # 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 -2.546697 -1.209830 -0.287486 2 6 0 -1.446785 -1.368810 0.473568 3 6 0 -0.662274 -0.221340 0.960854 4 6 0 -1.059324 1.125340 0.470414 5 6 0 -2.308969 1.215693 -0.303852 6 6 0 -3.004685 0.121478 -0.668020 7 1 0 0.647964 -1.385079 2.183948 8 1 0 -3.128180 -2.059263 -0.643889 9 1 0 -1.092775 -2.358105 0.763934 10 6 0 0.362276 -0.413043 1.811074 11 6 0 -0.316450 2.223853 0.685777 12 1 0 -2.635451 2.218275 -0.581222 13 1 0 -3.920405 0.187353 -1.253030 14 1 0 0.631926 2.217822 1.207240 15 1 0 -0.591467 3.206603 0.330449 16 1 0 0.947921 0.390973 2.233042 17 8 0 2.376565 1.001323 -0.476566 18 16 0 2.279981 -0.403349 -0.433352 19 8 0 1.881737 -1.452823 -1.281895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.467086 1.472953 0.000000 4 C 2.870489 2.524068 1.487188 0.000000 5 C 2.437200 2.833267 2.525104 1.472842 0.000000 6 C 1.458403 2.439515 2.873612 2.467428 1.346828 7 H 4.042840 2.704374 2.137047 3.486149 4.657963 8 H 1.089349 2.133664 3.468984 3.957717 3.392944 9 H 2.130237 1.090111 2.188578 3.495950 3.923179 10 C 3.674363 2.444405 1.345113 2.486954 3.776407 11 C 4.208494 3.772257 2.484800 1.343494 2.442516 12 H 3.441810 3.923351 3.496162 2.187377 1.090272 13 H 2.184369 3.394345 3.960269 3.469273 2.134279 14 H 4.907815 4.209898 2.772214 2.144005 3.454928 15 H 4.869255 4.656872 3.486146 2.137788 2.704787 16 H 4.596519 3.453578 2.141523 2.770413 4.209909 17 O 5.400320 4.597640 3.577097 3.566159 4.693615 18 S 4.895764 3.955175 3.260951 3.782148 4.867908 19 O 4.545208 3.764010 3.608110 4.285715 5.063552 6 7 8 9 10 6 C 0.000000 7 H 4.872913 0.000000 8 H 2.184368 4.765548 0.000000 9 H 3.442996 2.448141 2.492818 0.000000 10 C 4.215216 1.079586 4.573856 2.645173 0.000000 11 C 3.671424 4.024799 5.293290 4.647917 2.946216 12 H 2.130827 5.604564 4.306278 5.013237 4.651159 13 H 1.088632 5.929195 2.458853 4.306158 5.300053 14 H 4.597412 3.732976 5.988199 4.910216 2.712707 15 H 4.042098 5.104428 5.925671 5.604034 4.025384 16 H 4.910386 1.801873 5.558326 3.725608 1.080500 17 O 5.456064 3.970051 6.300587 4.986072 3.360221 18 S 5.315845 3.236902 5.659910 4.077996 2.952141 19 O 5.170337 3.679517 5.086657 3.721918 3.599494 11 12 13 14 15 11 C 0.000000 12 H 2.642552 0.000000 13 H 4.571082 2.495410 0.000000 14 H 1.082302 3.724829 5.558727 0.000000 15 H 1.080596 2.446591 4.764986 1.800872 0.000000 16 H 2.711479 4.909142 5.991223 2.118844 3.730596 17 O 3.177728 5.158704 6.396661 2.712718 3.784673 18 S 3.859546 5.572813 6.282164 3.504021 4.675506 19 O 4.713990 5.862839 6.029582 4.607760 5.516035 16 17 18 19 16 H 0.000000 17 O 3.123384 0.000000 18 S 3.084638 1.408651 0.000000 19 O 4.077546 2.629875 1.407132 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5158368 0.6641946 0.5742945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7643748641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000439 0.000133 -0.000154 Rot= 1.000000 0.000041 -0.000078 -0.000050 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) = -0.130191539509E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.66D-03 Max=1.42D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.51D-07 Max=2.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.86D-08 Max=6.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-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 -0.000034675 0.000024860 0.000002700 2 6 -0.000002516 0.000011875 -0.000098560 3 6 -0.000034477 0.000023402 -0.000045482 4 6 -0.000073736 0.000062858 -0.000036482 5 6 -0.000141168 0.000018071 0.000140741 6 6 -0.000143980 -0.000030299 0.000140099 7 1 -0.000002456 0.000006282 -0.000002241 8 1 -0.000000424 0.000006199 -0.000002347 9 1 -0.000001243 0.000024293 -0.000023265 10 6 -0.000056716 0.000053695 -0.000018049 11 6 -0.000038573 -0.000026510 -0.000157474 12 1 -0.000006690 -0.000020967 0.000029375 13 1 0.000001785 -0.000009410 0.000033599 14 1 -0.000028272 -0.000004550 -0.000041168 15 1 -0.000002608 -0.000003106 -0.000009515 16 1 -0.000011224 0.000002310 -0.000000667 17 8 0.000220410 -0.000095050 0.000149565 18 16 0.000263997 -0.000105087 0.000010824 19 8 0.000092567 0.000061135 -0.000071652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263997 RMS 0.000075602 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 31 Maximum DWI gradient std dev = 0.064849394 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26558 NET REACTION COORDINATE UP TO THIS POINT = 9.56370 # 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 -2.550279 -1.209913 -0.287476 2 6 0 -1.445631 -1.368123 0.466843 3 6 0 -0.664710 -0.219488 0.957230 4 6 0 -1.064785 1.126766 0.468039 5 6 0 -2.321982 1.216611 -0.294052 6 6 0 -3.016700 0.121511 -0.657475 7 1 0 0.645761 -1.380982 2.182141 8 1 0 -3.129606 -2.059946 -0.645910 9 1 0 -1.085287 -2.357300 0.749634 10 6 0 0.358173 -0.409357 1.809730 11 6 0 -0.317897 2.224475 0.673017 12 1 0 -2.654457 2.219323 -0.563594 13 1 0 -3.937752 0.186655 -1.234128 14 1 0 0.636483 2.217835 1.183596 15 1 0 -0.595333 3.206996 0.318999 16 1 0 0.940577 0.395867 2.233877 17 8 0 2.389083 0.997877 -0.467433 18 16 0 2.287748 -0.406630 -0.432524 19 8 0 1.886846 -1.450299 -1.286827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870116 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524804 1.472889 0.000000 6 C 1.458472 2.439541 2.873222 2.467244 1.346830 7 H 4.042640 2.704871 2.137009 3.486102 4.656878 8 H 1.089335 2.133685 3.468869 3.957210 3.392917 9 H 2.130327 1.090087 2.188657 3.495487 3.923204 10 C 3.673997 2.444644 1.345027 2.486889 3.775302 11 C 4.207268 3.771081 2.484756 1.343437 2.442820 12 H 3.441911 3.923369 3.495682 2.187465 1.090240 13 H 2.184408 3.394305 3.959773 3.469167 2.134306 14 H 4.906013 4.208091 2.772163 2.144007 3.455201 15 H 4.868132 4.655811 3.486107 2.137745 2.705325 16 H 4.595849 3.453702 2.141364 2.770176 4.208128 17 O 5.413319 4.601723 3.582917 3.580632 4.719327 18 S 4.906405 3.958718 3.268555 3.794970 4.889141 19 O 4.554620 3.766631 3.614018 4.293360 5.080575 6 7 8 9 10 6 C 0.000000 7 H 4.871809 0.000000 8 H 2.184408 4.765738 0.000000 9 H 3.443082 2.449857 2.493031 0.000000 10 C 4.214106 1.079561 4.573753 2.646103 0.000000 11 C 3.670995 4.025595 5.291649 4.646226 2.947246 12 H 2.130926 5.602917 4.306354 5.013216 4.649576 13 H 1.088627 5.927644 2.458926 4.306225 5.298611 14 H 4.596723 3.734790 5.985811 4.907614 2.715076 15 H 4.041873 5.105012 5.924042 5.602400 4.026097 16 H 4.908689 1.801883 5.557930 3.726530 1.080500 17 O 5.479656 3.964642 6.311741 4.980935 3.360116 18 S 5.335420 3.237585 5.668044 4.071852 2.958205 19 O 5.187623 3.684947 5.093843 3.715293 3.606809 11 12 13 14 15 11 C 0.000000 12 H 2.643623 0.000000 13 H 4.570914 2.495636 0.000000 14 H 1.082394 3.725984 5.558301 0.000000 15 H 1.080576 2.448358 4.765126 1.800927 0.000000 16 H 2.713642 4.906639 5.989067 2.124884 3.732053 17 O 3.183224 5.190229 6.424543 2.699223 3.795448 18 S 3.864495 5.598053 6.304872 3.496618 4.683507 19 O 4.712308 5.883249 6.050482 4.595825 5.516365 16 17 18 19 16 H 0.000000 17 O 3.123726 0.000000 18 S 3.093310 1.408590 0.000000 19 O 4.086454 2.630059 1.407054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206808 0.6609335 0.5713298 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6110716950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\EndoIRCExcercise3.chk" B after Tr= -0.000419 0.000108 -0.000182 Rot= 1.000000 0.000046 -0.000083 -0.000042 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) = -0.130585061176E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.65D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.40D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.90D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.63D-06 Max=5.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.85D-08 Max=6.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.20D-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 -0.000037142 0.000026084 0.000008130 2 6 -0.000009423 0.000009952 -0.000098844 3 6 -0.000031380 0.000019712 -0.000048248 4 6 -0.000062435 0.000066554 -0.000042090 5 6 -0.000128316 0.000018808 0.000140437 6 6 -0.000141448 -0.000028324 0.000141831 7 1 -0.000002428 0.000005291 -0.000002446 8 1 -0.000001404 0.000005842 -0.000001749 9 1 -0.000002487 0.000023839 -0.000023065 10 6 -0.000052513 0.000045789 -0.000022401 11 6 -0.000029020 -0.000041599 -0.000168935 12 1 -0.000004719 -0.000020593 0.000029166 13 1 0.000003947 -0.000009144 0.000034905 14 1 -0.000030881 -0.000006539 -0.000043648 15 1 -0.000001314 -0.000003761 -0.000010768 16 1 -0.000010268 0.000001875 -0.000001199 17 8 0.000195671 -0.000086333 0.000155738 18 16 0.000252040 -0.000093507 0.000019727 19 8 0.000093521 0.000066053 -0.000066541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252040 RMS 0.000073383 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 50 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.070761660 at pt 101 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26559 NET REACTION COORDINATE UP TO THIS POINT = 9.82929 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001463 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005408 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00765 -9.82929 2 -0.00761 -9.56370 3 -0.00757 -9.29812 4 -0.00753 -9.03255 5 -0.00748 -8.76697 6 -0.00744 -8.50139 7 -0.00739 -8.23579 8 -0.00733 -7.97017 9 -0.00727 -7.70455 10 -0.00721 -7.43890 11 -0.00714 -7.17325 12 -0.00706 -6.90758 13 -0.00698 -6.64191 14 -0.00689 -6.37624 15 -0.00679 -6.11056 16 -0.00668 -5.84488 17 -0.00655 -5.57919 18 -0.00642 -5.31351 19 -0.00627 -5.04783 20 -0.00611 -4.78215 21 -0.00594 -4.51647 22 -0.00574 -4.25079 23 -0.00553 -3.98511 24 -0.00529 -3.71943 25 -0.00503 -3.45374 26 -0.00474 -3.18806 27 -0.00442 -2.92238 28 -0.00407 -2.65670 29 -0.00369 -2.39102 30 -0.00328 -2.12533 31 -0.00283 -1.85965 32 -0.00235 -1.59397 33 -0.00186 -1.32829 34 -0.00136 -1.06262 35 -0.00087 -0.79695 36 -0.00045 -0.53129 37 -0.00013 -0.26567 38 0.00000 0.00000 39 -0.00017 0.26565 40 -0.00079 0.53123 41 -0.00204 0.79687 42 -0.00412 1.06253 43 -0.00716 1.32820 44 -0.01119 1.59388 45 -0.01613 1.85957 46 -0.02176 2.12527 47 -0.02783 2.39096 48 -0.03403 2.65665 49 -0.04006 2.92232 50 -0.04563 3.18795 51 -0.05047 3.45345 52 -0.05438 3.71859 53 -0.05737 3.98309 54 -0.05960 4.24737 55 -0.06129 4.51183 56 -0.06261 4.77633 57 -0.06368 5.04120 58 -0.06461 5.30645 59 -0.06541 5.57188 60 -0.06612 5.83736 61 -0.06676 6.10288 62 -0.06732 6.36840 63 -0.06782 6.63395 64 -0.06828 6.89951 65 -0.06869 7.16510 66 -0.06906 7.43071 67 -0.06940 7.69635 68 -0.06971 7.96201 69 -0.06999 8.22767 70 -0.07024 8.49335 71 -0.07046 8.75904 72 -0.07067 9.02474 73 -0.07085 9.29044 74 -0.07101 9.55615 75 -0.07115 9.82185 76 -0.07127 10.08756 77 -0.07138 10.35327 78 -0.07147 10.61897 79 -0.07155 10.88466 80 -0.07161 11.15035 81 -0.07167 11.41603 82 -0.07172 11.68172 83 -0.07176 11.94741 84 -0.07180 12.21310 -------------------------------------------------------------------------- Total number of points: 83 Total number of gradient calculations: 84 Total number of Hessian calculations: 84 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550279 -1.209913 -0.287476 2 6 0 -1.445631 -1.368123 0.466843 3 6 0 -0.664710 -0.219488 0.957230 4 6 0 -1.064785 1.126766 0.468039 5 6 0 -2.321982 1.216611 -0.294052 6 6 0 -3.016700 0.121511 -0.657475 7 1 0 0.645761 -1.380982 2.182141 8 1 0 -3.129606 -2.059946 -0.645910 9 1 0 -1.085287 -2.357300 0.749634 10 6 0 0.358173 -0.409357 1.809730 11 6 0 -0.317897 2.224475 0.673017 12 1 0 -2.654457 2.219323 -0.563594 13 1 0 -3.937752 0.186655 -1.234128 14 1 0 0.636483 2.217835 1.183596 15 1 0 -0.595333 3.206996 0.318999 16 1 0 0.940577 0.395867 2.233877 17 8 0 2.389083 0.997877 -0.467433 18 16 0 2.287748 -0.406630 -0.432524 19 8 0 1.886846 -1.450299 -1.286827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346950 0.000000 3 C 2.466901 1.472982 0.000000 4 C 2.870116 2.523790 1.487201 0.000000 5 C 2.437249 2.833337 2.524804 1.472889 0.000000 6 C 1.458472 2.439541 2.873222 2.467244 1.346830 7 H 4.042640 2.704871 2.137009 3.486102 4.656878 8 H 1.089335 2.133685 3.468869 3.957210 3.392917 9 H 2.130327 1.090087 2.188657 3.495487 3.923204 10 C 3.673997 2.444644 1.345027 2.486889 3.775302 11 C 4.207268 3.771081 2.484756 1.343437 2.442820 12 H 3.441911 3.923369 3.495682 2.187465 1.090240 13 H 2.184408 3.394305 3.959773 3.469167 2.134306 14 H 4.906013 4.208091 2.772163 2.144007 3.455201 15 H 4.868132 4.655811 3.486107 2.137745 2.705325 16 H 4.595849 3.453702 2.141364 2.770176 4.208128 17 O 5.413319 4.601723 3.582917 3.580632 4.719327 18 S 4.906405 3.958718 3.268555 3.794970 4.889141 19 O 4.554620 3.766631 3.614018 4.293360 5.080575 6 7 8 9 10 6 C 0.000000 7 H 4.871809 0.000000 8 H 2.184408 4.765738 0.000000 9 H 3.443082 2.449857 2.493031 0.000000 10 C 4.214106 1.079561 4.573753 2.646103 0.000000 11 C 3.670995 4.025595 5.291649 4.646226 2.947246 12 H 2.130926 5.602917 4.306354 5.013216 4.649576 13 H 1.088627 5.927644 2.458926 4.306225 5.298611 14 H 4.596723 3.734790 5.985811 4.907614 2.715076 15 H 4.041873 5.105012 5.924042 5.602400 4.026097 16 H 4.908689 1.801883 5.557930 3.726530 1.080500 17 O 5.479656 3.964642 6.311741 4.980935 3.360116 18 S 5.335420 3.237585 5.668044 4.071852 2.958205 19 O 5.187623 3.684947 5.093843 3.715293 3.606809 11 12 13 14 15 11 C 0.000000 12 H 2.643623 0.000000 13 H 4.570914 2.495636 0.000000 14 H 1.082394 3.725984 5.558301 0.000000 15 H 1.080576 2.448358 4.765126 1.800927 0.000000 16 H 2.713642 4.906639 5.989067 2.124884 3.732053 17 O 3.183224 5.190229 6.424543 2.699223 3.795448 18 S 3.864495 5.598053 6.304872 3.496618 4.683507 19 O 4.712308 5.883249 6.050482 4.595825 5.516365 16 17 18 19 16 H 0.000000 17 O 3.123726 0.000000 18 S 3.093310 1.408590 0.000000 19 O 4.086454 2.630059 1.407054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5206808 0.6609335 0.5713298 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18659 -1.11844 -1.09018 -1.01278 -0.99030 Alpha occ. eigenvalues -- -0.90302 -0.83589 -0.76733 -0.73671 -0.71991 Alpha occ. eigenvalues -- -0.62809 -0.60557 -0.59299 -0.56112 -0.54510 Alpha occ. eigenvalues -- -0.54125 -0.52735 -0.52364 -0.50841 -0.49100 Alpha occ. eigenvalues -- -0.48655 -0.44860 -0.44032 -0.43999 -0.42681 Alpha occ. eigenvalues -- -0.40057 -0.39696 -0.35204 -0.31919 Alpha virt. eigenvalues -- -0.02976 -0.01290 0.01531 0.03718 0.03973 Alpha virt. eigenvalues -- 0.09352 0.11225 0.13954 0.14317 0.15385 Alpha virt. eigenvalues -- 0.16796 0.18938 0.19574 0.19906 0.21106 Alpha virt. eigenvalues -- 0.21447 0.21705 0.22046 0.22288 0.22488 Alpha virt. eigenvalues -- 0.22668 0.22792 0.23885 0.30516 0.31330 Alpha virt. eigenvalues -- 0.31678 0.32812 0.35404 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194930 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.901491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.984095 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148148 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155989 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839116 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853630 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843955 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.428331 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.317304 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849569 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850885 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834793 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843924 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834477 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.582265 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.855095 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.571766 Mulliken charges: 1 1 C -0.110236 2 C -0.194930 3 C 0.098509 4 C 0.015905 5 C -0.148148 6 C -0.155989 7 H 0.160884 8 H 0.146370 9 H 0.156045 10 C -0.428331 11 C -0.317304 12 H 0.150431 13 H 0.149115 14 H 0.165207 15 H 0.156076 16 H 0.165523 17 O -0.582265 18 S 1.144905 19 O -0.571766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.036134 2 C -0.038885 3 C 0.098509 4 C 0.015905 5 C 0.002283 6 C -0.006875 10 C -0.101924 11 C 0.003979 17 O -0.582265 18 S 1.144905 19 O -0.571766 APT charges: 1 1 C -0.110236 2 C -0.194930 3 C 0.098509 4 C 0.015905 5 C -0.148148 6 C -0.155989 7 H 0.160884 8 H 0.146370 9 H 0.156045 10 C -0.428331 11 C -0.317304 12 H 0.150431 13 H 0.149115 14 H 0.165207 15 H 0.156076 16 H 0.165523 17 O -0.582265 18 S 1.144905 19 O -0.571766 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.036134 2 C -0.038885 3 C 0.098509 4 C 0.015905 5 C 0.002283 6 C -0.006875 10 C -0.101924 11 C 0.003979 17 O -0.582265 18 S 1.144905 19 O -0.571766 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1276 Y= 0.2627 Z= 1.4867 Tot= 1.5151 N-N= 3.286110716950D+02 E-N=-5.858624731953D+02 KE=-3.419242019477D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.541 17.871 120.033 34.995 10.026 44.928 This type of calculation cannot be archived. ONLY A FOOL KNOWS EVERYTHING. -- THE CHEMIST ANALYST, SEPTEMBER 1946 Job cpu time: 0 days 0 hours 5 minutes 23.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 14:50:43 2017.