Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6816. 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 12-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall) pm6 geom=connectivity integral=grid=ultr afine pop=full ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.65593 0.72953 -0.64596 C -0.65617 -0.73031 -0.64527 C -1.80178 -1.41353 -0.05832 C -2.85261 -0.72352 0.44712 C -2.85238 0.72446 0.44642 C -1.80133 1.41366 -0.05968 C 0.48561 1.41224 -0.99156 C 0.48502 -1.41387 -0.99058 H -1.78437 -2.50328 -0.05834 H -3.71928 -1.23101 0.86952 H -3.71889 1.23264 0.86834 H -1.7836 2.50341 -0.06078 H 1.17788 1.09108 -1.7641 H 1.17767 -1.09334 -1.76299 S 1.81054 0.00008 0.37059 O 1.42129 0.0012 1.74029 O 3.12569 -0.00011 -0.17992 H 0.60219 2.46466 -0.75938 H 0.60128 -2.46614 -0.75759 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.655929 0.729526 -0.645955 2 6 0 -0.656166 -0.730311 -0.645274 3 6 0 -1.801777 -1.413531 -0.058319 4 6 0 -2.852612 -0.723520 0.447116 5 6 0 -2.852381 0.724464 0.446415 6 6 0 -1.801326 1.413659 -0.059681 7 6 0 0.485614 1.412241 -0.991562 8 6 0 0.485023 -1.413866 -0.990581 9 1 0 -1.784367 -2.503283 -0.058338 10 1 0 -3.719282 -1.231008 0.869516 11 1 0 -3.718887 1.232635 0.868335 12 1 0 -1.783599 2.503406 -0.060784 13 1 0 1.177883 1.091084 -1.764098 14 1 0 1.177669 -1.093342 -1.762992 15 16 0 1.810539 0.000077 0.370588 16 8 0 1.421288 0.001204 1.740290 17 8 0 3.125686 -0.000106 -0.179918 18 1 0 0.602187 2.464663 -0.759375 19 1 0 0.601284 -2.466139 -0.757594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459837 0.000000 3 C 2.500195 1.457302 0.000000 4 C 2.851590 2.453108 1.354929 0.000000 5 C 2.453100 2.851581 2.435066 1.447984 0.000000 6 C 1.457288 2.500184 2.827190 2.435073 1.354932 7 C 1.374287 2.452367 3.753410 4.216043 3.699057 8 C 2.452482 1.374335 2.469528 3.699102 4.216121 9 H 3.474150 2.181917 1.089891 2.136396 3.437118 10 H 3.940111 3.453689 2.137994 1.089533 2.180459 11 H 3.453680 3.940105 3.396497 2.180459 1.089535 12 H 2.181906 3.474142 3.916980 3.437121 2.136394 13 H 2.178035 2.816555 4.249841 4.942383 4.611269 14 H 2.816505 2.178081 3.447540 4.611346 4.942388 15 S 2.765668 2.765877 3.902701 4.719579 4.719461 16 O 3.246452 3.246821 3.952799 4.523687 4.523435 17 O 3.879454 3.879711 5.127616 6.054465 6.054303 18 H 2.146257 3.435743 4.616374 4.853428 4.051699 19 H 3.435887 2.146368 2.715082 4.051845 4.853595 6 7 8 9 10 6 C 0.000000 7 C 2.469514 0.000000 8 C 3.753514 2.826107 0.000000 9 H 3.916979 4.621152 2.684406 0.000000 10 H 3.396502 5.303916 4.601041 2.494693 0.000000 11 H 2.137995 4.601011 5.303998 4.307920 2.463643 12 H 1.089892 2.684458 4.621276 5.006690 4.307920 13 H 3.447431 1.085905 2.711671 4.960244 6.025799 14 H 4.249792 2.711455 1.085870 3.696950 5.561401 15 S 3.902424 2.367506 2.368335 4.401606 5.687128 16 O 3.952236 3.213958 3.215069 4.447892 5.357430 17 O 5.127244 3.102172 3.103062 5.512649 7.033493 18 H 2.714969 1.084017 3.887180 5.555860 5.914927 19 H 4.616541 3.887152 1.084010 2.486296 4.779155 11 12 13 14 15 11 H 0.000000 12 H 2.494686 0.000000 13 H 5.561303 3.696797 0.000000 14 H 6.025804 4.960163 2.184426 0.000000 15 S 5.686959 4.401201 2.479402 2.479567 0.000000 16 O 5.357063 4.447042 3.678018 3.678365 1.423939 17 O 7.033254 5.512064 2.737564 2.737893 1.425717 18 H 4.779018 2.486263 1.796556 3.741367 2.968352 19 H 5.915104 5.556041 3.741571 1.796557 2.969396 16 17 18 19 16 O 0.000000 17 O 2.567523 0.000000 18 H 3.603870 3.574759 0.000000 19 H 3.605498 3.575980 4.930802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0050868 0.7011972 0.6547436 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7159702563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.400178522756E-02 A.U. after 22 cycles NFock= 21 Conv=0.31D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=2.89D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=5.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=6.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=6.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.32D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.75D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.17910 -1.10952 -1.09178 -1.03167 -0.99731 Alpha occ. eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61988 -0.60119 -0.55497 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52191 -0.51225 Alpha occ. eigenvalues -- -0.48190 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39889 -0.32947 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04676 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14857 Alpha virt. eigenvalues -- 0.15966 0.16993 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29293 Alpha virt. eigenvalues -- 0.30122 0.30210 0.33741 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09178 -1.03167 -0.99731 1 1 C 1S 0.06069 0.41307 -0.05964 -0.25030 0.30062 2 1PX 0.02544 -0.02942 0.00347 -0.18559 -0.00028 3 1PY -0.01003 -0.06032 0.00583 0.02709 0.20440 4 1PZ 0.00351 0.03340 0.00415 0.06582 0.01894 5 2 C 1S 0.06065 0.41301 -0.05965 -0.25013 -0.30082 6 1PX 0.02542 -0.02942 0.00347 -0.18556 0.00027 7 1PY 0.01005 0.06040 -0.00582 -0.02708 0.20436 8 1PZ 0.00349 0.03333 0.00416 0.06586 -0.01908 9 3 C 1S 0.01806 0.32669 -0.04906 0.17475 -0.38236 10 1PX 0.00965 0.01730 0.00022 -0.15213 -0.03738 11 1PY 0.00713 0.11649 -0.01666 0.06361 -0.00330 12 1PZ -0.00276 -0.00818 0.00172 0.06943 0.01756 13 4 C 1S 0.00848 0.29613 -0.04787 0.38782 -0.17273 14 1PX 0.00569 0.09894 -0.01418 0.03799 -0.07630 15 1PY 0.00161 0.04473 -0.00723 0.06441 0.11996 16 1PZ -0.00227 -0.04789 0.00740 -0.01988 0.03665 17 5 C 1S 0.00848 0.29614 -0.04787 0.38776 0.17290 18 1PX 0.00570 0.09893 -0.01417 0.03794 0.07633 19 1PY -0.00162 -0.04480 0.00724 -0.06448 0.11987 20 1PZ -0.00227 -0.04785 0.00739 -0.01980 -0.03676 21 6 C 1S 0.01807 0.32673 -0.04905 0.17459 0.38239 22 1PX 0.00966 0.01728 0.00023 -0.15219 0.03729 23 1PY -0.00713 -0.11651 0.01666 -0.06349 -0.00334 24 1PZ -0.00276 -0.00807 0.00170 0.06951 -0.01751 25 7 C 1S 0.06755 0.19941 -0.05043 -0.31650 0.30258 26 1PX 0.00851 -0.08857 -0.00021 0.05483 -0.09977 27 1PY -0.02723 -0.06516 0.01344 0.07965 0.00194 28 1PZ 0.01852 0.02936 0.00668 -0.00872 0.03425 29 8 C 1S 0.06744 0.19934 -0.05043 -0.31629 -0.30278 30 1PX 0.00849 -0.08850 -0.00020 0.05472 0.09979 31 1PY 0.02723 0.06521 -0.01343 -0.07968 0.00180 32 1PZ 0.01846 0.02932 0.00666 -0.00865 -0.03429 33 9 H 1S 0.00608 0.09958 -0.01540 0.04589 -0.17475 34 10 H 1S 0.00150 0.08380 -0.01419 0.14413 -0.06971 35 11 H 1S 0.00150 0.08380 -0.01418 0.14411 0.06979 36 12 H 1S 0.00609 0.09960 -0.01540 0.04582 0.17475 37 13 H 1S 0.03845 0.06966 -0.03632 -0.14308 0.09378 38 14 H 1S 0.03841 0.06964 -0.03631 -0.14302 -0.09387 39 15 S 1S 0.63389 -0.02777 -0.00742 -0.02252 -0.00002 40 1PX 0.15139 -0.12084 -0.30242 0.09623 0.00000 41 1PY 0.00020 0.00002 0.00024 0.00000 0.04854 42 1PZ 0.14325 0.00139 0.36655 0.07502 -0.00005 43 1D 0 0.04150 0.00560 0.07701 0.00422 0.00000 44 1D+1 -0.07305 0.01518 0.00925 -0.01605 0.00001 45 1D-1 0.00009 0.00000 0.00008 0.00002 -0.00367 46 1D+2 0.05206 -0.01261 -0.04378 0.00717 0.00000 47 1D-2 -0.00004 0.00000 -0.00001 0.00000 -0.00448 48 16 O 1S 0.44563 0.02146 0.58786 0.06690 -0.00004 49 1PX 0.09700 -0.01912 0.02879 0.02637 -0.00001 50 1PY -0.00019 0.00000 -0.00016 -0.00002 0.01148 51 1PZ -0.24610 -0.00879 -0.18223 -0.00623 0.00000 52 17 O 1S 0.42851 -0.15844 -0.57013 0.08781 0.00000 53 1PX -0.22787 0.04868 0.17945 -0.00867 0.00000 54 1PY 0.00007 -0.00001 0.00000 0.00000 0.01147 55 1PZ 0.12367 -0.03186 -0.04350 0.03045 -0.00001 56 18 H 1S 0.02311 0.06509 -0.01687 -0.10633 0.14074 57 19 H 1S 0.02306 0.06506 -0.01687 -0.10624 -0.14080 6 7 8 9 10 O O O O O Eigenvalues -- -0.91013 -0.85898 -0.78217 -0.73673 -0.73125 1 1 C 1S -0.13115 -0.19810 -0.20639 0.21141 -0.02908 2 1PX -0.15861 0.21370 -0.04178 -0.13347 -0.03388 3 1PY -0.08662 0.07061 0.31045 0.12620 -0.04724 4 1PZ 0.05867 -0.08261 0.03351 0.06253 0.05947 5 2 C 1S 0.13127 -0.19804 -0.20640 -0.21127 -0.03000 6 1PX 0.15855 0.21369 -0.04188 0.13366 -0.03322 7 1PY -0.08671 -0.07080 -0.31040 0.12589 0.04785 8 1PZ -0.05863 -0.08257 0.03379 -0.06295 0.05911 9 3 C 1S -0.28196 -0.18684 0.29078 -0.12667 0.03930 10 1PX 0.16703 -0.14963 -0.01813 -0.26158 -0.01145 11 1PY -0.01305 -0.01747 -0.19785 0.01181 0.01233 12 1PZ -0.07700 0.07991 0.01361 0.13111 0.01585 13 4 C 1S -0.28039 0.29487 -0.10219 0.24453 -0.03328 14 1PX -0.06400 -0.15309 0.10907 -0.06771 0.05657 15 1PY 0.18573 0.11625 -0.20266 -0.15075 -0.03159 16 1PZ 0.03178 0.07639 -0.05052 0.03400 -0.02274 17 5 C 1S 0.28031 0.29493 -0.10219 -0.24437 -0.03439 18 1PX 0.06409 -0.15312 0.10913 0.06740 0.05691 19 1PY 0.18570 -0.11609 0.20257 -0.15096 0.03087 20 1PZ -0.03198 0.07650 -0.05072 -0.03375 -0.02293 21 6 C 1S 0.28199 -0.18681 0.29079 0.12647 0.03992 22 1PX -0.16698 -0.14967 -0.01806 0.26163 -0.01027 23 1PY -0.01292 0.01759 0.19787 0.01165 -0.01226 24 1PZ 0.07697 0.07992 0.01341 -0.13119 0.01527 25 7 C 1S -0.35980 0.28074 0.16837 -0.24317 -0.08892 26 1PX 0.03077 0.10643 0.06152 -0.20072 0.06951 27 1PY -0.00320 0.00999 0.17411 -0.06861 -0.05518 28 1PZ -0.00222 -0.04933 -0.01190 0.08749 0.04813 29 8 C 1S 0.35984 0.28081 0.16838 0.24362 -0.08775 30 1PX -0.03079 0.10640 0.06145 0.20039 0.07036 31 1PY -0.00316 -0.01007 -0.17413 -0.06901 0.05482 32 1PZ 0.00225 -0.04932 -0.01175 -0.08769 0.04758 33 9 H 1S -0.11674 -0.07306 0.24977 -0.06688 0.00905 34 10 H 1S -0.13798 0.18815 -0.05355 0.19411 -0.03953 35 11 H 1S 0.13794 0.18818 -0.05355 -0.19392 -0.04043 36 12 H 1S 0.11675 -0.07305 0.24978 0.06682 0.00938 37 13 H 1S -0.14828 0.19270 0.08308 -0.20655 -0.02142 38 14 H 1S 0.14830 0.19274 0.08307 0.20670 -0.02041 39 15 S 1S -0.00002 0.09480 0.00703 -0.00116 0.50448 40 1PX 0.00005 -0.08006 0.00407 0.00020 -0.06769 41 1PY -0.06998 0.00000 0.00004 -0.09161 -0.00027 42 1PZ 0.00009 -0.07206 -0.00411 0.00024 -0.05754 43 1D 0 0.00000 0.00159 0.00217 0.00001 -0.00670 44 1D+1 -0.00001 0.01224 0.00061 -0.00003 0.00939 45 1D-1 0.00592 -0.00001 0.00000 0.00685 0.00000 46 1D+2 0.00000 -0.01093 -0.00657 0.00003 -0.00920 47 1D-2 0.00545 0.00000 0.00000 0.00140 0.00001 48 16 O 1S 0.00006 -0.06139 0.00520 0.00115 -0.49784 49 1PX 0.00001 -0.01717 0.00462 -0.00011 0.05781 50 1PY -0.01826 0.00000 0.00002 -0.03524 -0.00032 51 1PZ 0.00002 -0.02297 0.00205 0.00066 -0.28196 52 17 O 1S 0.00006 -0.12085 -0.02818 0.00116 -0.49635 53 1PX 0.00001 -0.02791 -0.00616 0.00062 -0.26854 54 1PY -0.02048 0.00000 0.00002 -0.04505 -0.00008 55 1PZ 0.00003 -0.02672 -0.00337 -0.00015 0.09313 56 18 H 1S -0.16444 0.13486 0.18089 -0.15833 -0.06309 57 19 H 1S 0.16445 0.13490 0.18089 0.15865 -0.06232 11 12 13 14 15 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11 1PY 1.07192 12 1PZ 1.00482 13 4 C 1S 1.10810 14 1PX 1.03476 15 1PY 0.99095 16 1PZ 0.99172 17 5 C 1S 1.10811 18 1PX 1.03473 19 1PY 0.99100 20 1PZ 0.99165 21 6 C 1S 1.11069 22 1PX 0.98473 23 1PY 1.07192 24 1PZ 1.00486 25 7 C 1S 1.13337 26 1PX 1.05873 27 1PY 1.13182 28 1PZ 1.08884 29 8 C 1S 1.13338 30 1PX 1.05870 31 1PY 1.13166 32 1PZ 1.08881 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84978 36 12 H 1S 0.84451 37 13 H 1S 0.82427 38 14 H 1S 0.82432 39 15 S 1S 1.80169 40 1PX 0.81605 41 1PY 0.75528 42 1PZ 0.80754 43 1D 0 0.10729 44 1D+1 0.20227 45 1D-1 0.05504 46 1D+2 0.06775 47 1D-2 0.04653 48 16 O 1S 1.87481 49 1PX 1.66809 50 1PY 1.63621 51 1PZ 1.46484 52 17 O 1S 1.87419 53 1PX 1.51506 54 1PY 1.64444 55 1PZ 1.63922 56 18 H 1S 0.83411 57 19 H 1S 0.83414 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948751 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948868 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172144 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125532 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125476 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172196 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.412765 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412559 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844519 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849776 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824272 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824316 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659440 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643944 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672909 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834115 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834136 Mulliken charges: 1 1 C 0.051249 2 C 0.051132 3 C -0.172144 4 C -0.125532 5 C -0.125476 6 C -0.172196 7 C -0.412765 8 C -0.412559 9 H 0.155481 10 H 0.150228 11 H 0.150224 12 H 0.155488 13 H 0.175728 14 H 0.175684 15 S 1.340560 16 O -0.643944 17 O -0.672909 18 H 0.165885 19 H 0.165864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051249 2 C 0.051132 3 C -0.016663 4 C 0.024696 5 C 0.024748 6 C -0.016708 7 C -0.071152 8 C -0.071011 15 S 1.340560 16 O -0.643944 17 O -0.672909 APT charges: 1 1 C 0.051249 2 C 0.051132 3 C -0.172144 4 C -0.125532 5 C -0.125476 6 C -0.172196 7 C -0.412765 8 C -0.412559 9 H 0.155481 10 H 0.150228 11 H 0.150224 12 H 0.155488 13 H 0.175728 14 H 0.175684 15 S 1.340560 16 O -0.643944 17 O -0.672909 18 H 0.165885 19 H 0.165864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051249 2 C 0.051132 3 C -0.016663 4 C 0.024696 5 C 0.024748 6 C -0.016708 7 C -0.071152 8 C -0.071011 15 S 1.340560 16 O -0.643944 17 O -0.672909 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2213 Y= -0.0025 Z= -1.9534 Tot= 3.7673 N-N= 3.377159702563D+02 E-N=-6.035309514705D+02 KE=-3.434130156049D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179098 -0.911283 2 O -1.109515 -1.101010 3 O -1.091783 -0.871276 4 O -1.031669 -1.024895 5 O -0.997313 -1.002852 6 O -0.910130 -0.910243 7 O -0.858975 -0.859483 8 O -0.782174 -0.777058 9 O -0.736732 -0.735605 10 O -0.731252 -0.607871 11 O -0.640868 -0.624416 12 O -0.619883 -0.575845 13 O -0.601192 -0.606865 14 O -0.554970 -0.472116 15 O -0.552544 -0.403006 16 O -0.541595 -0.426777 17 O -0.537171 -0.519989 18 O -0.532720 -0.426739 19 O -0.521909 -0.533826 20 O -0.512249 -0.481308 21 O -0.481900 -0.442141 22 O -0.466794 -0.448297 23 O -0.443621 -0.438847 24 O -0.435144 -0.269253 25 O -0.431660 -0.268669 26 O -0.415215 -0.381815 27 O -0.398891 -0.404874 28 O -0.329469 -0.310403 29 O -0.329407 -0.333888 30 V -0.054840 -0.293496 31 V -0.015584 -0.176856 32 V 0.016248 -0.263529 33 V 0.027783 -0.230574 34 V 0.046758 -0.097459 35 V 0.082054 -0.238587 36 V 0.102036 -0.037348 37 V 0.130769 -0.214236 38 V 0.134074 -0.206931 39 V 0.148566 -0.229264 40 V 0.159659 -0.196010 41 V 0.169928 -0.217945 42 V 0.175801 -0.197586 43 V 0.183568 -0.207573 44 V 0.196616 -0.235349 45 V 0.197517 -0.222742 46 V 0.201912 -0.240596 47 V 0.204243 -0.244161 48 V 0.208173 -0.268418 49 V 0.213881 -0.230421 50 V 0.215101 -0.230324 51 V 0.215319 -0.232411 52 V 0.220599 -0.224938 53 V 0.289525 -0.077396 54 V 0.292929 -0.123735 55 V 0.301219 -0.085597 56 V 0.302097 -0.106766 57 V 0.337412 -0.036230 Total kinetic energy from orbitals=-3.434130156049D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.070 -0.019 83.335 -27.278 0.007 56.617 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011838 -0.000044374 0.000019836 2 6 0.000044164 -0.000022891 -0.000026668 3 6 -0.000007896 0.000009636 -0.000004213 4 6 0.000013302 -0.000002023 -0.000008562 5 6 0.000011239 0.000001854 -0.000007412 6 6 -0.000012809 -0.000007089 -0.000003830 7 6 0.000019198 0.000056593 -0.000007721 8 6 -0.000038493 0.000010044 0.000048234 9 1 0.000001575 0.000001571 0.000008434 10 1 0.000000469 -0.000000740 -0.000001893 11 1 0.000000324 0.000000601 -0.000003352 12 1 0.000002661 -0.000001352 0.000010473 13 1 -0.000007563 -0.000009947 0.000007824 14 1 -0.000009807 0.000006985 -0.000002225 15 16 -0.000009806 -0.000000771 -0.000021693 16 8 -0.000002861 -0.000003932 -0.000000636 17 8 0.000001692 -0.000003203 -0.000001873 18 1 0.000007328 0.000005593 -0.000002696 19 1 -0.000000879 0.000003445 -0.000002029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056593 RMS 0.000016418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2444 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701606 0.726716 -0.664178 2 6 0 -0.701841 -0.727520 -0.663497 3 6 0 -1.844099 -1.412864 -0.079802 4 6 0 -2.896544 -0.722345 0.426697 5 6 0 -2.896314 0.723265 0.425996 6 6 0 -1.843649 1.412967 -0.081165 7 6 0 0.454400 1.403539 -0.999045 8 6 0 0.453806 -1.405185 -0.998080 9 1 0 -1.826965 -2.502483 -0.079667 10 1 0 -3.762366 -1.231427 0.848844 11 1 0 -3.761971 1.233030 0.847662 12 1 0 -1.826198 2.502582 -0.082113 13 1 0 1.126095 1.094053 -1.795203 14 1 0 1.125889 -1.096324 -1.794100 15 16 0 1.758760 0.000066 0.341560 16 8 0 1.378806 0.001186 1.716098 17 8 0 3.080147 -0.000120 -0.198339 18 1 0 0.572847 2.454326 -0.759585 19 1 0 0.571956 -2.455811 -0.757811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454236 0.000000 3 C 2.494913 1.454356 0.000000 4 C 2.847374 2.450566 1.356834 0.000000 5 C 2.450558 2.847364 2.434345 1.445610 0.000000 6 C 1.454340 2.494899 2.825832 2.434352 1.356837 7 C 1.380788 2.447631 3.749698 4.216746 3.704159 8 C 2.447748 1.380832 2.474603 3.704201 4.216823 9 H 3.469267 2.181114 1.089754 2.137592 3.435791 10 H 3.935964 3.450784 2.138937 1.089504 2.179373 11 H 3.450775 3.935956 3.396936 2.179372 1.089506 12 H 2.181102 3.469257 3.915488 3.435794 2.137590 13 H 2.180515 2.817843 4.248446 4.941434 4.609879 14 H 2.817790 2.180568 3.443813 4.609965 4.941443 15 S 2.755527 2.755736 3.892880 4.711792 4.711673 16 O 3.243489 3.243852 3.951191 4.523790 4.523540 17 O 3.879040 3.879293 5.124265 6.052530 6.052368 18 H 2.148945 3.429024 4.610736 4.851306 4.054288 19 H 3.429170 2.149057 2.717491 4.054437 4.851476 6 7 8 9 10 6 C 0.000000 7 C 2.474594 0.000000 8 C 3.749802 2.808725 0.000000 9 H 3.915487 4.615939 2.692482 0.000000 10 H 3.396942 5.304607 4.606238 2.494694 0.000000 11 H 2.138938 4.606211 5.304688 4.307929 2.464457 12 H 1.089755 2.692542 4.616065 5.005066 4.307929 13 H 3.443692 1.086658 2.708056 4.959708 6.024608 14 H 4.248393 2.707827 1.086618 3.692684 5.558637 15 S 3.892600 2.338442 2.339289 4.392904 5.679502 16 O 3.950632 3.192667 3.193786 4.446358 5.357529 17 O 5.123895 3.083170 3.084066 5.509596 7.030839 18 H 2.717376 1.084215 3.868705 5.548994 5.913196 19 H 4.610905 3.868669 1.084207 2.493366 4.781924 11 12 13 14 15 11 H 0.000000 12 H 2.494687 0.000000 13 H 5.558529 3.692515 0.000000 14 H 6.024614 4.959621 2.190377 0.000000 15 S 5.679331 4.392494 2.482504 2.482668 0.000000 16 O 5.357164 4.445514 3.686117 3.686460 1.426086 17 O 7.030601 5.509014 2.750546 2.750862 1.427429 18 H 4.781783 2.493333 1.796923 3.739411 2.939779 19 H 5.913376 5.549178 3.739624 1.796926 2.940826 16 17 18 19 16 O 0.000000 17 O 2.561177 0.000000 18 H 3.577216 3.553288 0.000000 19 H 3.578836 3.554498 4.910137 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0205459 0.7030514 0.6561967 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0069470142 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.082117 -0.000022 -0.037867 Rot= 1.000000 0.000000 -0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369854806274E-02 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=6.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.69D-03 Max=2.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.52D-04 Max=5.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.13D-04 Max=1.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.44D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.01D-05 Max=8.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.35D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.62D-07 Max=3.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=7.64D-08 Max=6.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.60D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.58D-09 Max=3.98D-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 -0.001061296 -0.001016950 0.000659606 2 6 -0.001004980 0.000951262 0.000612671 3 6 0.000515780 0.000149121 -0.000497843 4 6 -0.000218254 0.000526103 -0.000011718 5 6 -0.000220506 -0.000526012 -0.000010202 6 6 0.000510862 -0.000146998 -0.000497657 7 6 0.003578116 -0.001949782 0.002772757 8 6 0.003519783 0.002016640 0.002825163 9 1 0.000019870 0.000018242 -0.000007044 10 1 0.000015458 -0.000005387 -0.000006343 11 1 0.000015337 0.000005252 -0.000007816 12 1 0.000020945 -0.000018016 -0.000004982 13 1 -0.000371389 0.000202713 -0.000120184 14 1 -0.000373522 -0.000205357 -0.000130453 15 16 -0.005042758 -0.000000410 -0.005425368 16 8 0.000313404 -0.000006004 -0.001241045 17 8 -0.000666197 -0.000003832 0.000505703 18 1 0.000228638 -0.000197067 0.000292088 19 1 0.000220707 0.000206482 0.000292665 ------------------------------------------------------------------- Cartesian Forces: Max 0.005425368 RMS 0.001409753 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004812 at pt 43 Maximum DWI gradient std dev = 0.054880495 at pt 41 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.24431 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704551 0.723381 -0.661884 2 6 0 -0.704791 -0.724213 -0.661251 3 6 0 -1.842624 -1.412103 -0.081504 4 6 0 -2.897157 -0.720726 0.426492 5 6 0 -2.896935 0.721643 0.425791 6 6 0 -1.842169 1.412194 -0.082852 7 6 0 0.467496 1.394804 -0.986837 8 6 0 0.466913 -1.396359 -0.985788 9 1 0 -1.825917 -2.501555 -0.080426 10 1 0 -3.761706 -1.231883 0.848626 11 1 0 -3.761333 1.233481 0.847407 12 1 0 -1.825115 2.501642 -0.082828 13 1 0 1.115220 1.099411 -1.808215 14 1 0 1.114962 -1.101707 -1.807152 15 16 0 1.750812 0.000065 0.333011 16 8 0 1.379826 0.001164 1.712328 17 8 0 3.078144 -0.000135 -0.196745 18 1 0 0.584753 2.444873 -0.743035 19 1 0 0.583855 -2.446250 -0.741126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447594 0.000000 3 C 2.488442 1.450505 0.000000 4 C 2.842099 2.447379 1.359449 0.000000 5 C 2.447363 2.842122 2.433473 1.442369 0.000000 6 C 1.450488 2.488456 2.824298 2.433470 1.359452 7 C 1.389280 2.443460 3.746333 4.218276 3.710533 8 C 2.443469 1.389243 2.480311 3.710523 4.218289 9 H 3.463490 2.180189 1.089581 2.139129 3.433998 10 H 3.930762 3.447054 2.140209 1.089460 2.177815 11 H 3.447039 3.930784 3.397563 2.177818 1.089460 12 H 2.180179 3.463501 3.913784 3.433997 2.139133 13 H 2.183355 2.820207 4.247125 4.940240 4.607697 14 H 2.820144 2.183367 3.438244 4.607755 4.940238 15 S 2.746236 2.746474 3.883146 4.704454 4.704342 16 O 3.240851 3.241247 3.949600 4.524056 4.523821 17 O 3.879255 3.879517 5.120634 6.050777 6.050627 18 H 2.152307 3.422385 4.605002 4.848969 4.056824 19 H 3.422402 2.152301 2.718890 4.056872 4.849035 6 7 8 9 10 6 C 0.000000 7 C 2.480332 0.000000 8 C 3.746348 2.791163 0.000000 9 H 3.913784 4.611175 2.701519 0.000000 10 H 3.397560 5.306087 4.612304 2.494491 0.000000 11 H 2.140213 4.612318 5.306103 4.307807 2.465363 12 H 1.089581 2.701553 4.611197 5.003198 4.307806 13 H 3.438148 1.086952 2.706576 4.960089 6.023133 14 H 4.247062 2.706418 1.086934 3.686451 5.554457 15 S 3.882855 2.309587 2.310331 4.384292 5.671984 16 O 3.949042 3.171762 3.172745 4.444587 5.357400 17 O 5.120267 3.063590 3.064402 5.506400 7.028055 18 H 2.718863 1.084358 3.850698 5.542339 5.911312 19 H 4.605053 3.850664 1.084346 2.499317 4.783921 11 12 13 14 15 11 H 0.000000 12 H 2.494497 0.000000 13 H 5.554374 3.686296 0.000000 14 H 6.023125 4.959987 2.201118 0.000000 15 S 5.671830 4.383840 2.489454 2.489679 0.000000 16 O 5.357072 4.443717 3.697348 3.697731 1.428337 17 O 7.027839 5.505798 2.767473 2.767843 1.429144 18 H 4.783873 2.499311 1.796183 3.740547 2.914558 19 H 5.911389 5.542394 3.740687 1.796186 2.915478 16 17 18 19 16 O 0.000000 17 O 2.555161 0.000000 18 H 3.554246 3.534614 0.000000 19 H 3.555677 3.535719 4.891123 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0358334 0.7047669 0.6576089 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2820881741 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000057 0.000001 0.000050 Rot= 1.000000 0.000000 -0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.263207323815E-02 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.53D-03 Max=7.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.68D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.72D-04 Max=7.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.28D-04 Max=1.17D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.78D-05 Max=3.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.03D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.42D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.88D-07 Max=5.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.45D-08 Max=6.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=1.47D-08 Max=1.65D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.34D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002110067 -0.001978393 0.001456567 2 6 -0.002106978 0.001979305 0.001452792 3 6 0.001060185 0.000385820 -0.001118558 4 6 -0.000487346 0.001130821 -0.000043304 5 6 -0.000487879 -0.001131558 -0.000042691 6 6 0.001060838 -0.000387571 -0.001115433 7 6 0.008007087 -0.004958774 0.006715314 8 6 0.008011178 0.004972709 0.006720725 9 1 0.000046701 0.000042815 -0.000037875 10 1 0.000035778 -0.000017683 -0.000004758 11 1 0.000035650 0.000017603 -0.000005014 12 1 0.000046829 -0.000042906 -0.000037250 13 1 -0.000714258 0.000393410 -0.000449058 14 1 -0.000715441 -0.000393772 -0.000447245 15 16 -0.011931324 -0.000000656 -0.012797344 16 8 0.000748570 -0.000008415 -0.002876633 17 8 -0.001573329 -0.000004699 0.001175413 18 1 0.000536249 -0.000452408 0.000726370 19 1 0.000537558 0.000454353 0.000727982 ------------------------------------------------------------------- Cartesian Forces: Max 0.012797344 RMS 0.003296795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005553 at pt 69 Maximum DWI gradient std dev = 0.025413544 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 = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.48859 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707954 0.720023 -0.659381 2 6 0 -0.708192 -0.720850 -0.658752 3 6 0 -1.840976 -1.411372 -0.083403 4 6 0 -2.897921 -0.718847 0.426376 5 6 0 -2.897700 0.719763 0.425677 6 6 0 -1.840520 1.411460 -0.084747 7 6 0 0.481035 1.386055 -0.974865 8 6 0 0.480459 -1.387591 -0.973811 9 1 0 -1.824959 -2.500645 -0.081187 10 1 0 -3.760954 -1.232349 0.848621 11 1 0 -3.760583 1.233945 0.847399 12 1 0 -1.824155 2.500731 -0.083578 13 1 0 1.103133 1.106205 -1.821485 14 1 0 1.102878 -1.108498 -1.820415 15 16 0 1.743047 0.000065 0.324679 16 8 0 1.380782 0.001154 1.708642 17 8 0 3.076102 -0.000140 -0.195240 18 1 0 0.595624 2.435865 -0.727958 19 1 0 0.594752 -2.437212 -0.726019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440873 0.000000 3 C 2.481599 1.446045 0.000000 4 C 2.836401 2.443854 1.362570 0.000000 5 C 2.443837 2.836424 2.432604 1.438610 0.000000 6 C 1.446028 2.481612 2.822832 2.432602 1.362573 7 C 1.398864 2.439925 3.743265 4.220359 3.717702 8 C 2.439924 1.398820 2.486454 3.717686 4.220363 9 H 3.457559 2.179087 1.089394 2.140951 3.432013 10 H 3.925129 3.442842 2.141736 1.089404 2.175967 11 H 3.442826 3.925151 3.398380 2.175970 1.089404 12 H 2.179077 3.457569 3.912139 3.432012 2.140954 13 H 2.186243 2.823292 4.245810 4.938839 4.604969 14 H 2.823225 2.186254 3.431504 4.605029 4.938835 15 S 2.737539 2.737778 3.873488 4.697421 4.697308 16 O 3.238383 3.238774 3.947959 4.524368 4.524136 17 O 3.879837 3.880096 5.116809 6.049123 6.048975 18 H 2.155952 3.416076 4.599315 4.846602 4.059457 19 H 3.416082 2.155942 2.719940 4.059502 4.846660 6 7 8 9 10 6 C 0.000000 7 C 2.486478 0.000000 8 C 3.743270 2.773646 0.000000 9 H 3.912138 4.606811 2.711203 0.000000 10 H 3.398378 5.308070 4.618977 2.494232 0.000000 11 H 2.141740 4.618994 5.308079 4.307677 2.466295 12 H 1.089394 2.711235 4.606822 5.001377 4.307676 13 H 3.431404 1.087239 2.706528 4.961021 6.021432 14 H 4.245742 2.706370 1.087215 3.679024 5.549410 15 S 3.873193 2.280890 2.281621 4.375951 5.664573 16 O 3.947404 3.150985 3.151943 4.442889 5.357109 17 O 5.116443 3.043637 3.044430 5.503266 7.025191 18 H 2.719912 1.084526 3.833083 5.535943 5.909413 19 H 4.599354 3.833043 1.084512 2.504963 4.785746 11 12 13 14 15 11 H 0.000000 12 H 2.494237 0.000000 13 H 5.549324 3.678864 0.000000 14 H 6.021423 4.960913 2.214703 0.000000 15 S 5.664419 4.375493 2.497811 2.498031 0.000000 16 O 5.356786 4.442022 3.709451 3.709825 1.430591 17 O 7.024979 5.502667 2.785907 2.786263 1.430856 18 H 4.785697 2.504948 1.794816 3.743432 2.890977 19 H 5.909483 5.535984 3.743567 1.794819 2.891862 16 17 18 19 16 O 0.000000 17 O 2.549289 0.000000 18 H 3.532890 3.517198 0.000000 19 H 3.534267 3.518258 4.873077 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0509607 0.7064022 0.6589739 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5465913886 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000010 0.000000 0.000016 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.602600896002E-03 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=7.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.62D-03 Max=3.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.76D-04 Max=7.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.81D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.92D-06 Max=1.35D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.37D-06 Max=2.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.00D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=8.86D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.54D-08 Max=1.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.84D-09 Max=3.23D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003435921 -0.003027866 0.002547626 2 6 -0.003434768 0.003033684 0.002545779 3 6 0.001732095 0.000670963 -0.001963134 4 6 -0.000846669 0.001956941 -0.000070895 5 6 -0.000847472 -0.001957545 -0.000069181 6 6 0.001732368 -0.000673326 -0.001960106 7 6 0.013403891 -0.008526281 0.011361909 8 6 0.013410486 0.008539097 0.011362323 9 1 0.000078405 0.000073243 -0.000056460 10 1 0.000066278 -0.000036224 0.000006233 11 1 0.000066237 0.000036118 0.000006119 12 1 0.000078455 -0.000073313 -0.000055823 13 1 -0.001154719 0.000666195 -0.000859149 14 1 -0.001154614 -0.000665767 -0.000858911 15 16 -0.019867688 -0.000001151 -0.021331042 16 8 0.001178986 -0.000011254 -0.004814514 17 8 -0.002724716 -0.000005617 0.001875873 18 1 0.000858701 -0.000734704 0.001165832 19 1 0.000860668 0.000736805 0.001167520 ------------------------------------------------------------------- Cartesian Forces: Max 0.021331042 RMS 0.005521206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003310 at pt 70 Maximum DWI gradient std dev = 0.010973987 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 0.73291 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711488 0.716920 -0.656682 2 6 0 -0.711725 -0.717741 -0.656054 3 6 0 -1.839228 -1.410676 -0.085455 4 6 0 -2.898790 -0.716806 0.426290 5 6 0 -2.898570 0.717722 0.425592 6 6 0 -1.838772 1.410762 -0.086797 7 6 0 0.494792 1.377259 -0.962995 8 6 0 0.494223 -1.378783 -0.961942 9 1 0 -1.824050 -2.499771 -0.081823 10 1 0 -3.760119 -1.232847 0.848768 11 1 0 -3.759748 1.234442 0.847545 12 1 0 -1.823245 2.499856 -0.084207 13 1 0 1.090324 1.113940 -1.834203 14 1 0 1.090070 -1.116230 -1.833133 15 16 0 1.735393 0.000064 0.316452 16 8 0 1.381653 0.001146 1.704913 17 8 0 3.073962 -0.000144 -0.193833 18 1 0 0.605938 2.427135 -0.713857 19 1 0 0.605089 -2.428458 -0.711900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434662 0.000000 3 C 2.474826 1.441182 0.000000 4 C 2.830669 2.440231 1.366020 0.000000 5 C 2.440215 2.830691 2.431759 1.434528 0.000000 6 C 1.441165 2.474837 2.821438 2.431757 1.366023 7 C 1.408896 2.436991 3.740362 4.222751 3.725329 8 C 2.436985 1.408848 2.492838 3.725311 4.222752 9 H 3.451863 2.177760 1.089207 2.142944 3.429916 10 H 3.919454 3.438391 2.143413 1.089345 2.173951 11 H 3.438375 3.919475 3.399344 2.173953 1.089344 12 H 2.177749 3.451872 3.910565 3.429915 2.142947 13 H 2.188768 2.826742 4.244300 4.937053 4.601624 14 H 2.826674 2.188783 3.423721 4.601689 4.937051 15 S 2.729120 2.729358 3.863888 4.690588 4.690475 16 O 3.235846 3.236232 3.946231 4.524658 4.524429 17 O 3.880469 3.880724 5.112806 6.047473 6.047327 18 H 2.159564 3.410253 4.593748 4.844319 4.062268 19 H 3.410254 2.159553 2.720846 4.062315 4.844375 6 7 8 9 10 6 C 0.000000 7 C 2.492863 0.000000 8 C 3.740362 2.756043 0.000000 9 H 3.910564 4.602701 2.721325 0.000000 10 H 3.399341 5.310311 4.625948 2.493885 0.000000 11 H 2.143416 4.625967 5.310316 4.307552 2.467289 12 H 1.089208 2.721358 4.602708 4.999628 4.307551 13 H 3.423615 1.087658 2.707369 4.962189 6.019347 14 H 4.244231 2.707210 1.087632 3.670609 5.543512 15 S 3.863591 2.252274 2.253001 4.367772 5.657215 16 O 3.945679 3.130166 3.131110 4.441119 5.356636 17 O 5.112443 3.023403 3.024185 5.500109 7.022196 18 H 2.720814 1.084741 3.815632 5.529802 5.907598 19 H 4.593782 3.815587 1.084726 2.510538 4.787506 11 12 13 14 15 11 H 0.000000 12 H 2.493889 0.000000 13 H 5.543419 3.670440 0.000000 14 H 6.019338 4.962079 2.230170 0.000000 15 S 5.657060 4.367309 2.506422 2.506645 0.000000 16 O 5.356315 4.440256 3.721361 3.721735 1.432814 17 O 7.021985 5.499514 2.804785 2.805134 1.432536 18 H 4.787454 2.510513 1.792844 3.747346 2.868428 19 H 5.907666 5.529836 3.747480 1.792851 2.869288 16 17 18 19 16 O 0.000000 17 O 2.543451 0.000000 18 H 3.512493 3.500465 0.000000 19 H 3.513831 3.501491 4.855594 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0660869 0.7080083 0.6603096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8084818572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000016 0.000000 0.000012 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.247553107965E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.09D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.51D-03 Max=3.19D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.64D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.47D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.95D-06 Max=1.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.56D-08 Max=8.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=1.51D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.50D-09 Max=4.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004655184 -0.003719744 0.003781975 2 6 -0.004653875 0.003727556 0.003780018 3 6 0.002411792 0.000907284 -0.002884820 4 6 -0.001253827 0.002832854 -0.000112945 5 6 -0.001254891 -0.002833214 -0.000110259 6 6 0.002411553 -0.000910303 -0.002881814 7 6 0.018861826 -0.012191465 0.016075434 8 6 0.018870368 0.012207851 0.016072172 9 1 0.000105104 0.000098902 -0.000067591 10 1 0.000100760 -0.000058436 0.000024038 11 1 0.000100760 0.000058337 0.000023999 12 1 0.000105110 -0.000098960 -0.000066913 13 1 -0.001601630 0.000978353 -0.001203242 14 1 -0.001601725 -0.000977926 -0.001203379 15 16 -0.027750424 -0.000002827 -0.029918157 16 8 0.001501454 -0.000014257 -0.006947595 17 8 -0.004047930 -0.000006635 0.002479291 18 1 0.001174124 -0.001010854 0.001578999 19 1 0.001176636 0.001013485 0.001580789 ------------------------------------------------------------------- Cartesian Forces: Max 0.029918157 RMS 0.007760795 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002995 at pt 13 Maximum DWI gradient std dev = 0.007486202 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.97725 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714866 0.714290 -0.653821 2 6 0 -0.715102 -0.715106 -0.653196 3 6 0 -1.837470 -1.410034 -0.087604 4 6 0 -2.899722 -0.714708 0.426192 5 6 0 -2.899503 0.715624 0.425497 6 6 0 -1.837014 1.410118 -0.088944 7 6 0 0.508585 1.368323 -0.951087 8 6 0 0.508022 -1.369835 -0.950037 9 1 0 -1.823202 -2.498958 -0.082364 10 1 0 -3.759222 -1.233389 0.849023 11 1 0 -3.758851 1.234983 0.847800 12 1 0 -1.822398 2.499043 -0.084743 13 1 0 1.077289 1.122260 -1.845739 14 1 0 1.077034 -1.124548 -1.844671 15 16 0 1.727779 0.000063 0.308222 16 8 0 1.382429 0.001138 1.701023 17 8 0 3.071674 -0.000148 -0.192517 18 1 0 0.616111 2.418469 -0.700183 19 1 0 0.615284 -2.419769 -0.698211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429395 0.000000 3 C 2.468520 1.436151 0.000000 4 C 2.825254 2.436728 1.369615 0.000000 5 C 2.436713 2.825274 2.430969 1.430333 0.000000 6 C 1.436134 2.468530 2.820152 2.430967 1.369618 7 C 1.418788 2.434507 3.737492 4.225219 3.733104 8 C 2.434497 1.418738 2.499347 3.733084 4.225217 9 H 3.446728 2.176205 1.089031 2.145011 3.427811 10 H 3.914089 3.433940 2.145135 1.089291 2.171898 11 H 3.433924 3.914108 3.400412 2.171901 1.089290 12 H 2.176194 3.446737 3.909107 3.427810 2.145014 13 H 2.190645 2.830324 4.242566 4.934850 4.597688 14 H 2.830256 2.190664 3.415131 4.597758 4.934850 15 S 2.720691 2.720929 3.854355 4.683864 4.683750 16 O 3.233037 3.233418 3.944407 4.524871 4.524644 17 O 3.880864 3.881116 5.108667 6.045740 6.045595 18 H 2.162840 3.404941 4.588327 4.842169 4.065264 19 H 3.404937 2.162829 2.721839 4.065315 4.842225 6 7 8 9 10 6 C 0.000000 7 C 2.499374 0.000000 8 C 3.737488 2.738159 0.000000 9 H 3.909106 4.598672 2.731736 0.000000 10 H 3.400410 5.312577 4.632991 2.493455 0.000000 11 H 2.145138 4.633010 5.312580 4.307466 2.468372 12 H 1.089032 2.731769 4.598675 4.998002 4.307465 13 H 3.415019 1.088289 2.708668 4.963422 6.016864 14 H 4.242497 2.708511 1.088261 3.661435 5.536895 15 S 3.854055 2.223607 2.224331 4.359717 5.649871 16 O 3.943859 3.109098 3.110029 4.439260 5.355982 17 O 5.108306 3.002926 3.003697 5.496908 7.019033 18 H 2.721802 1.085044 3.798073 5.523861 5.905898 19 H 4.588356 3.798023 1.085027 2.516298 4.789335 11 12 13 14 15 11 H 0.000000 12 H 2.493458 0.000000 13 H 5.536796 3.661260 0.000000 14 H 6.016857 4.963312 2.246808 0.000000 15 S 5.649715 4.359252 2.514361 2.514591 0.000000 16 O 5.355663 4.438401 3.732231 3.732611 1.434978 17 O 7.018823 5.496317 2.823210 2.823557 1.434153 18 H 4.789278 2.516264 1.790291 3.751702 2.846291 19 H 5.905965 5.523889 3.751831 1.790303 2.847129 16 17 18 19 16 O 0.000000 17 O 2.537527 0.000000 18 H 3.492352 3.483851 0.000000 19 H 3.493656 3.484845 4.838239 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0813694 0.7096282 0.6616324 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0745918316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000024 0.000000 0.000032 Rot= 1.000000 0.000000 -0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652806468810E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.86D-03 Max=5.40D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=2.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.53D-04 Max=6.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.42D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.24D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=1.06D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.33D-07 Max=5.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.81D-08 Max=8.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.41D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.71D-09 Max=4.38D-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 -0.005335809 -0.003803470 0.004963115 2 6 -0.005334705 0.003812822 0.004961223 3 6 0.002926345 0.001032082 -0.003700846 4 6 -0.001617223 0.003530605 -0.000199865 5 6 -0.001618509 -0.003530760 -0.000196447 6 6 0.002925656 -0.001035642 -0.003697783 7 6 0.023429240 -0.015500391 0.020275367 8 6 0.023441008 0.015521732 0.020270141 9 1 0.000119818 0.000112702 -0.000073192 10 1 0.000132347 -0.000081241 0.000042525 11 1 0.000132375 0.000081151 0.000042525 12 1 0.000119783 -0.000112738 -0.000072486 13 1 -0.001950789 0.001256755 -0.001363837 14 1 -0.001951311 -0.001256406 -0.001364345 15 16 -0.034584059 -0.000005510 -0.037559507 16 8 0.001650258 -0.000017205 -0.009124276 17 8 -0.005425401 -0.000007700 0.002901486 18 1 0.001468957 -0.001258062 0.001947140 19 1 0.001472018 0.001261277 0.001949062 ------------------------------------------------------------------- Cartesian Forces: Max 0.037559507 RMS 0.009709755 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005120 at pt 27 Maximum DWI gradient std dev = 0.005916915 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 1.22158 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717882 0.712218 -0.650824 2 6 0 -0.718117 -0.713029 -0.650200 3 6 0 -1.835773 -1.409465 -0.089797 4 6 0 -2.900680 -0.712645 0.426050 5 6 0 -2.900461 0.713561 0.425357 6 6 0 -1.835317 1.409547 -0.091135 7 6 0 0.522272 1.359198 -0.939051 8 6 0 0.521716 -1.360697 -0.938004 9 1 0 -1.822440 -2.498233 -0.082844 10 1 0 -3.758287 -1.233979 0.849343 11 1 0 -3.757916 1.235573 0.848121 12 1 0 -1.821635 2.498317 -0.085218 13 1 0 1.064480 1.130861 -1.855628 14 1 0 1.064222 -1.133148 -1.854565 15 16 0 1.720160 0.000062 0.299916 16 8 0 1.383102 0.001130 1.696888 17 8 0 3.069200 -0.000151 -0.191285 18 1 0 0.626440 2.409719 -0.686527 19 1 0 0.625634 -2.410997 -0.684542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425247 0.000000 3 C 2.462919 1.431163 0.000000 4 C 2.820373 2.433494 1.373202 0.000000 5 C 2.433479 2.820391 2.430264 1.426206 0.000000 6 C 1.431147 2.462928 2.819011 2.430262 1.373205 7 C 1.428160 2.432309 3.734582 4.227604 3.740797 8 C 2.432294 1.428108 2.505910 3.740777 4.227600 9 H 3.442331 2.174482 1.088872 2.147068 3.425787 10 H 3.909251 3.429672 2.146821 1.089245 2.169917 11 H 3.429656 3.909269 3.401551 2.169919 1.089244 12 H 2.174473 3.442339 3.907810 3.425786 2.147070 13 H 2.191718 2.833839 4.240623 4.932247 4.593234 14 H 2.833771 2.191741 3.405983 4.593307 4.932250 15 S 2.712033 2.712271 3.844906 4.677181 4.677068 16 O 3.229788 3.230165 3.942483 4.524963 4.524739 17 O 3.880804 3.881053 5.104431 6.043858 6.043715 18 H 2.165637 3.400104 4.583093 4.840202 4.068448 19 H 3.400095 2.165628 2.723107 4.068502 4.840257 6 7 8 9 10 6 C 0.000000 7 C 2.505938 0.000000 8 C 3.734574 2.719896 0.000000 9 H 3.907809 4.594620 2.742326 0.000000 10 H 3.401549 5.314706 4.639945 2.492953 0.000000 11 H 2.146824 4.639965 5.314707 4.307443 2.469552 12 H 1.088873 2.742358 4.594620 4.996551 4.307442 13 H 3.405867 1.089147 2.710072 4.964614 6.014018 14 H 4.240555 2.709919 1.089116 3.651748 5.529726 15 S 3.844605 2.194818 2.195536 4.351781 5.642527 16 O 3.941939 3.087644 3.088562 4.437314 5.355156 17 O 5.104074 2.982252 2.983010 5.493661 7.015683 18 H 2.723065 1.085455 3.780244 5.518101 5.904342 19 H 4.583118 3.780189 1.085436 2.522443 4.791340 11 12 13 14 15 11 H 0.000000 12 H 2.492955 0.000000 13 H 5.529622 3.651568 0.000000 14 H 6.014013 4.964504 2.264009 0.000000 15 S 5.642369 4.351313 2.520911 2.521152 0.000000 16 O 5.354840 4.436461 3.741414 3.741802 1.437059 17 O 7.015475 5.493074 2.840445 2.840796 1.435683 18 H 4.791277 2.522398 1.787220 3.756044 2.824136 19 H 5.904408 5.518123 3.756166 1.787236 2.824951 16 17 18 19 16 O 0.000000 17 O 2.531427 0.000000 18 H 3.471959 3.466961 0.000000 19 H 3.473229 3.467924 4.820716 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0969273 0.7112922 0.6629539 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3498311397 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000017 0.000000 0.000070 Rot= 1.000000 0.000000 -0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113687009589E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=5.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=2.52D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=5.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.32D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.87D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.60D-06 Max=9.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=2.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.85D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.91D-08 Max=8.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.09D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005332093 -0.003355480 0.005975477 2 6 -0.005331359 0.003365925 0.005974002 3 6 0.003194504 0.001027348 -0.004302877 4 6 -0.001878600 0.003931768 -0.000346272 5 6 -0.001880043 -0.003931801 -0.000342410 6 6 0.003193448 -0.001031225 -0.004299733 7 6 0.026652550 -0.018182327 0.023665401 8 6 0.026668547 0.018209494 0.023659948 9 1 0.000120664 0.000112945 -0.000076556 10 1 0.000156286 -0.000101794 0.000056518 11 1 0.000156334 0.000101707 0.000056533 12 1 0.000120589 -0.000112947 -0.000075845 13 1 -0.002145602 0.001457789 -0.001317576 14 1 -0.002146624 -0.001457517 -0.001318341 15 16 -0.039879467 -0.000008968 -0.043740537 16 8 0.001613088 -0.000019958 -0.011213157 17 8 -0.006747944 -0.000008771 0.003118430 18 1 0.001731073 -0.001463320 0.002262469 19 1 0.001734645 0.001467131 0.002264526 ------------------------------------------------------------------- Cartesian Forces: Max 0.043740537 RMS 0.011221068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005482 at pt 28 Maximum DWI gradient std dev = 0.004697010 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.46592 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720420 0.710690 -0.647699 2 6 0 -0.720655 -0.711495 -0.647074 3 6 0 -1.834181 -1.408986 -0.091996 4 6 0 -2.901637 -0.710678 0.425838 5 6 0 -2.901419 0.711593 0.425146 6 6 0 -1.833726 1.409066 -0.093333 7 6 0 0.535758 1.349890 -0.926842 8 6 0 0.535211 -1.351374 -0.925797 9 1 0 -1.821782 -2.497614 -0.083296 10 1 0 -3.757336 -1.234613 0.849690 11 1 0 -3.756965 1.236206 0.848468 12 1 0 -1.820979 2.497698 -0.085666 13 1 0 1.052271 1.139520 -1.863593 14 1 0 1.052005 -1.141805 -1.862536 15 16 0 1.712520 0.000060 0.291494 16 8 0 1.383659 0.001123 1.692450 17 8 0 3.066523 -0.000154 -0.190139 18 1 0 0.637089 2.400819 -0.672635 19 1 0 0.636305 -2.402074 -0.670638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422185 0.000000 3 C 2.458108 1.426374 0.000000 4 C 2.816109 2.430601 1.376681 0.000000 5 C 2.430587 2.816127 2.429669 1.422271 0.000000 6 C 1.426359 2.458116 2.818052 2.429668 1.376684 7 C 1.436830 2.430258 3.731618 4.229818 3.748264 8 C 2.430238 1.436778 2.512481 3.748244 4.229812 9 H 3.438715 2.172682 1.088733 2.149056 3.423907 10 H 3.905027 3.425696 2.148420 1.089211 2.168075 11 H 3.425681 3.905044 3.402737 2.168078 1.089210 12 H 2.172673 3.438722 3.906712 3.423906 2.149058 13 H 2.191969 2.837154 4.238518 4.929311 4.588367 14 H 2.837087 2.191994 3.396508 4.588443 4.929315 15 S 2.703012 2.703250 3.835565 4.670508 4.670394 16 O 3.225977 3.226350 3.940450 4.524901 4.524679 17 O 3.880154 3.880401 5.100131 6.041788 6.041647 18 H 2.167946 3.395677 4.578092 4.838454 4.071811 19 H 3.395663 2.167937 2.724766 4.071868 4.838508 6 7 8 9 10 6 C 0.000000 7 C 2.512507 0.000000 8 C 3.731607 2.701264 0.000000 9 H 3.906711 4.590517 2.753015 0.000000 10 H 3.402735 5.316614 4.646714 2.492389 0.000000 11 H 2.148422 4.646732 5.316612 4.307497 2.470820 12 H 1.088734 2.753043 4.590513 4.995312 4.307496 13 H 3.396388 1.090204 2.711340 4.965720 6.010885 14 H 4.238451 2.711195 1.090172 3.641781 5.522188 15 S 3.835264 2.165907 2.166617 4.343977 5.635187 16 O 3.939910 3.065746 3.066648 4.435291 5.354168 17 O 5.099776 2.961439 2.962183 5.490378 7.012146 18 H 2.724718 1.085975 3.762104 5.512532 5.902949 19 H 4.578113 3.762045 1.085954 2.529089 4.793584 11 12 13 14 15 11 H 0.000000 12 H 2.492391 0.000000 13 H 5.522081 3.641598 0.000000 14 H 6.010880 4.965611 2.281325 0.000000 15 S 5.635029 4.343508 2.525609 2.525862 0.000000 16 O 5.353854 4.434443 3.748494 3.748894 1.439038 17 O 7.011938 5.489795 2.855962 2.856319 1.437113 18 H 4.793515 2.529034 1.783714 3.760081 2.801739 19 H 5.903015 5.512549 3.760193 1.783734 2.802531 16 17 18 19 16 O 0.000000 17 O 2.525109 0.000000 18 H 3.451020 3.449584 0.000000 19 H 3.452256 3.450515 4.802893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1128288 0.7130181 0.6642799 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.6370009336 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000000 0.000000 0.000118 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.167787620467E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.45D-03 Max=4.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.02D-04 Max=5.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.20D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=3.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=7.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.11D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.00D-08 Max=7.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.16D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=1.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004753097 -0.002616270 0.006797784 2 6 -0.004752596 0.002627459 0.006796955 3 6 0.003234325 0.000910032 -0.004671155 4 6 -0.002025262 0.004038659 -0.000549228 5 6 -0.002026761 -0.004038704 -0.000545193 6 6 0.003232981 -0.000913955 -0.004667973 7 6 0.028536408 -0.020134744 0.026191813 8 6 0.028557164 0.020168222 0.026187693 9 1 0.000109722 0.000101816 -0.000080663 10 1 0.000171077 -0.000118071 0.000063045 11 1 0.000171119 0.000117993 0.000063074 12 1 0.000109607 -0.000101803 -0.000079965 13 1 -0.002181909 0.001573736 -0.001107392 14 1 -0.002183363 -0.001573470 -0.001108248 15 16 -0.043574191 -0.000013070 -0.048355899 16 8 0.001407966 -0.000022418 -0.013123529 17 8 -0.007938461 -0.000009792 0.003139248 18 1 0.001950619 -0.001619847 0.002523706 19 1 0.001954651 0.001624229 0.002525925 ------------------------------------------------------------------- Cartesian Forces: Max 0.048355899 RMS 0.012282903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004986 at pt 29 Maximum DWI gradient std dev = 0.003790830 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.71025 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722429 0.709637 -0.644437 2 6 0 -0.722664 -0.710436 -0.643813 3 6 0 -1.832714 -1.408611 -0.094175 4 6 0 -2.902576 -0.708845 0.425535 5 6 0 -2.902359 0.709761 0.424846 6 6 0 -1.832260 1.408689 -0.095510 7 6 0 0.548978 1.340440 -0.914444 8 6 0 0.548442 -1.341908 -0.913401 9 1 0 -1.821246 -2.497114 -0.083750 10 1 0 -3.756391 -1.235281 0.850028 11 1 0 -3.756019 1.236874 0.848806 12 1 0 -1.820443 2.497199 -0.086116 13 1 0 1.040948 1.148087 -1.869515 14 1 0 1.040675 -1.150372 -1.868463 15 16 0 1.704859 0.000057 0.282943 16 8 0 1.384086 0.001115 1.687677 17 8 0 3.063636 -0.000158 -0.189089 18 1 0 0.648124 2.391759 -0.658350 19 1 0 0.647364 -2.392988 -0.656340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420073 0.000000 3 C 2.454077 1.421887 0.000000 4 C 2.812467 2.428070 1.379991 0.000000 5 C 2.428057 2.812483 2.429201 1.418606 0.000000 6 C 1.421873 2.454085 2.817300 2.429200 1.379993 7 C 1.444746 2.428252 3.728617 4.231824 3.755420 8 C 2.428227 1.444694 2.519024 3.755401 4.231816 9 H 3.435843 2.170892 1.088614 2.150942 3.422210 10 H 3.901417 3.422065 2.149906 1.089188 2.166411 11 H 3.422050 3.901433 3.403954 2.166414 1.089187 12 H 2.170884 3.435851 3.905837 3.422209 2.150944 13 H 2.191473 2.840208 4.236328 4.926138 4.583218 14 H 2.840142 2.191500 3.386909 4.583296 4.926142 15 S 2.693560 2.693798 3.826354 4.663832 4.663719 16 O 3.221516 3.221885 3.938289 4.524656 4.524437 17 O 3.878845 3.879090 5.095782 6.039510 6.039371 18 H 2.169826 3.391591 4.573365 4.836944 4.075336 19 H 3.391571 2.169819 2.726869 4.075397 4.836997 6 7 8 9 10 6 C 0.000000 7 C 2.519049 0.000000 8 C 3.728602 2.682349 0.000000 9 H 3.905836 4.586375 2.763737 0.000000 10 H 3.403953 5.318261 4.653239 2.491777 0.000000 11 H 2.149908 4.653255 5.318259 4.307630 2.472155 12 H 1.088615 2.763760 4.586366 4.994314 4.307629 13 H 3.386788 1.091419 2.712341 4.966750 6.007564 14 H 4.236261 2.712206 1.091386 3.631736 5.514458 15 S 3.826053 2.136919 2.137618 4.336328 5.627868 16 O 3.937753 3.043392 3.044276 4.433198 5.353020 17 O 5.095430 2.940553 2.941280 5.487072 7.008428 18 H 2.726816 1.086594 3.743696 5.507181 5.901727 19 H 4.573381 3.743633 1.086571 2.536284 4.796091 11 12 13 14 15 11 H 0.000000 12 H 2.491777 0.000000 13 H 5.514350 3.631552 0.000000 14 H 6.007559 4.966641 2.298459 0.000000 15 S 5.627709 4.335859 2.528206 2.528472 0.000000 16 O 5.352708 4.432356 3.753253 3.753663 1.440894 17 O 7.008222 5.486495 2.869419 2.869784 1.438433 18 H 4.796015 2.536216 1.779874 3.763663 2.779021 19 H 5.901792 5.507191 3.763764 1.779897 2.779787 16 17 18 19 16 O 0.000000 17 O 2.518560 0.000000 18 H 3.429383 3.431643 0.000000 19 H 3.430584 3.432541 4.784748 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1291057 0.7148152 0.6656122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9374340643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000024 0.000000 0.000171 Rot= 1.000000 0.000000 -0.000016 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225556111365E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.93D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.70D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.07D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.30D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.91D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.57D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.13D-08 Max=6.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.04D-08 Max=8.76D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003799406 -0.001811033 0.007455477 2 6 -0.003798819 0.001822740 0.007455415 3 6 0.003108637 0.000712616 -0.004833815 4 6 -0.002068814 0.003912364 -0.000797773 5 6 -0.002070304 -0.003912546 -0.000793752 6 6 0.003107040 -0.000716367 -0.004830647 7 6 0.029285124 -0.021346559 0.027912272 8 6 0.029310795 0.021386510 0.027910813 9 1 0.000090744 0.000082891 -0.000087547 10 1 0.000176861 -0.000129080 0.000061008 11 1 0.000176888 0.000129002 0.000061051 12 1 0.000090589 -0.000082868 -0.000086875 13 1 -0.002084856 0.001617274 -0.000796016 14 1 -0.002086606 -0.001616939 -0.000796755 15 16 -0.045796013 -0.000017606 -0.051484978 16 8 0.001061257 -0.000024563 -0.014796373 17 8 -0.008948324 -0.000010757 0.002981552 18 1 0.002120391 -0.001725335 0.002732275 19 1 0.002124816 0.001730255 0.002734667 ------------------------------------------------------------------- Cartesian Forces: Max 0.051484978 RMS 0.012940012 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004354 at pt 67 Maximum DWI gradient std dev = 0.003169825 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.95458 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723895 0.708972 -0.641024 2 6 0 -0.724129 -0.709767 -0.640400 3 6 0 -1.831378 -1.408346 -0.096316 4 6 0 -2.903483 -0.707168 0.425125 5 6 0 -2.903267 0.708084 0.424437 6 6 0 -1.830925 1.408423 -0.097649 7 6 0 0.561891 1.330913 -0.901854 8 6 0 0.561367 -1.332362 -0.900811 9 1 0 -1.820836 -2.496741 -0.084235 10 1 0 -3.755467 -1.235971 0.850322 11 1 0 -3.755095 1.237563 0.849100 12 1 0 -1.820033 2.496826 -0.086598 13 1 0 1.030724 1.156484 -1.873387 14 1 0 1.030442 -1.158766 -1.872339 15 16 0 1.697188 0.000054 0.274264 16 8 0 1.384364 0.001106 1.682550 17 8 0 3.060542 -0.000162 -0.188151 18 1 0 0.659554 2.382564 -0.643568 19 1 0 0.658817 -2.383766 -0.641546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418739 0.000000 3 C 2.450768 1.417759 0.000000 4 C 2.809401 2.425888 1.383098 0.000000 5 C 2.425875 2.809416 2.428869 1.415252 0.000000 6 C 1.417745 2.450776 2.816769 2.428868 1.383101 7 C 1.451926 2.426228 3.725610 4.233612 3.762218 8 C 2.426197 1.451875 2.525513 3.762202 4.233602 9 H 3.433641 2.169184 1.088513 2.152706 3.420717 10 H 3.898377 3.418793 2.151268 1.089174 2.164941 11 H 3.418779 3.898392 3.405192 2.164943 1.089173 12 H 2.169177 3.433648 3.905200 3.420717 2.152708 13 H 2.190359 2.843002 4.234143 4.922839 4.577919 14 H 2.842935 2.190387 3.377360 4.577996 4.922842 15 S 2.683647 2.683884 3.817289 4.657156 4.657043 16 O 3.216337 3.216703 3.935977 4.524202 4.523985 17 O 3.876845 3.877088 5.091395 6.037017 6.036878 18 H 2.171370 3.387787 4.568941 4.835678 4.078996 19 H 3.387761 2.171363 2.729431 4.079063 4.835732 6 7 8 9 10 6 C 0.000000 7 C 2.525534 0.000000 8 C 3.725591 2.663276 0.000000 9 H 3.905200 4.582229 2.774430 0.000000 10 H 3.405191 5.319642 4.659486 2.491132 0.000000 11 H 2.151269 4.659498 5.319638 4.307842 2.473534 12 H 1.088514 2.774448 4.582215 4.993567 4.307841 13 H 3.377240 1.092752 2.713034 4.967747 6.004170 14 H 4.234076 2.712911 1.092718 3.621778 5.506702 15 S 3.816989 2.107923 2.108607 4.328856 5.620591 16 O 3.935445 3.020595 3.021459 4.431035 5.351712 17 O 5.091046 2.919656 2.920363 5.483754 7.004543 18 H 2.729370 1.087299 3.725116 5.502073 5.900670 19 H 4.568953 3.725050 1.087274 2.544020 4.798855 11 12 13 14 15 11 H 0.000000 12 H 2.491131 0.000000 13 H 5.506594 3.621595 0.000000 14 H 6.004164 4.967639 2.315251 0.000000 15 S 5.620432 4.328388 2.528619 2.528897 0.000000 16 O 5.351402 4.430199 3.755615 3.756035 1.442611 17 O 7.004339 5.483182 2.880627 2.881000 1.439640 18 H 4.798772 2.543939 1.775808 3.766757 2.755986 19 H 5.900735 5.502077 3.766845 1.775833 2.756723 16 17 18 19 16 O 0.000000 17 O 2.511792 0.000000 18 H 3.406981 3.413141 0.000000 19 H 3.408145 3.414004 4.766331 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1457652 0.7166882 0.6669505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2515393398 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000052 0.000000 0.000224 Rot= 1.000000 0.000000 -0.000009 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.285264393048E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.11D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=4.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.53D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.54D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.19D-07 Max=2.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.63D-08 Max=5.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-09 Max=8.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002657871 -0.001082074 0.007983076 2 6 -0.002656838 0.001094196 0.007983865 3 6 0.002883544 0.000469496 -0.004832488 4 6 -0.002028203 0.003625175 -0.001079559 5 6 -0.002029687 -0.003625578 -0.001075651 6 6 0.002881671 -0.000472953 -0.004829362 7 6 0.029130166 -0.021846248 0.028911351 8 6 0.029160605 0.021892530 0.028913645 9 1 0.000067549 0.000059628 -0.000098354 10 1 0.000174773 -0.000134485 0.000050202 11 1 0.000174792 0.000134389 0.000050258 12 1 0.000067351 -0.000059583 -0.000097717 13 1 -0.001889624 0.001608196 -0.000440028 14 1 -0.001891485 -0.001607717 -0.000440438 15 16 -0.046714027 -0.000022300 -0.053253553 16 8 0.000598685 -0.000026404 -0.016191773 17 8 -0.009748169 -0.000011691 0.002662566 18 1 0.002236013 -0.001780129 0.002890700 19 1 0.002240757 0.001785550 0.002893260 ------------------------------------------------------------------- Cartesian Forces: Max 0.053253553 RMS 0.013245720 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003761 at pt 67 Maximum DWI gradient std dev = 0.002669707 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 2.19891 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724828 0.708611 -0.637432 2 6 0 -0.725062 -0.709400 -0.636808 3 6 0 -1.830165 -1.408195 -0.098409 4 6 0 -2.904351 -0.705656 0.424589 5 6 0 -2.904135 0.706571 0.423903 6 6 0 -1.829712 1.408270 -0.099741 7 6 0 0.574471 1.321386 -0.889075 8 6 0 0.573961 -1.322813 -0.888029 9 1 0 -1.820551 -2.496495 -0.084785 10 1 0 -3.754578 -1.236669 0.850535 11 1 0 -3.754206 1.238261 0.849313 12 1 0 -1.819750 2.496580 -0.087145 13 1 0 1.021735 1.164692 -1.875280 14 1 0 1.021444 -1.166972 -1.874234 15 16 0 1.689524 0.000050 0.265467 16 8 0 1.384473 0.001097 1.677054 17 8 0 3.057247 -0.000166 -0.187351 18 1 0 0.671349 2.373279 -0.628208 19 1 0 0.670638 -2.374452 -0.626171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418012 0.000000 3 C 2.448098 1.414015 0.000000 4 C 2.806842 2.424021 1.385988 0.000000 5 C 2.424008 2.806856 2.428674 1.412227 0.000000 6 C 1.414003 2.448106 2.816465 2.428673 1.385990 7 C 1.458422 2.424153 3.722639 4.235187 3.768635 8 C 2.424116 1.458372 2.531918 3.768621 4.235176 9 H 3.432016 2.167610 1.088428 2.154342 3.419437 10 H 3.895837 3.415870 2.152506 1.089170 2.163666 11 H 3.415856 3.895851 3.406441 2.163668 1.089169 12 H 2.167604 3.432024 3.904805 3.419437 2.154343 13 H 2.188780 2.845582 4.232062 4.919527 4.572589 14 H 2.845515 2.188807 3.367998 4.572664 4.919529 15 S 2.673272 2.673508 3.808381 4.650486 4.650374 16 O 3.210385 3.210747 3.933480 4.523513 4.523299 17 O 3.874149 3.874388 5.086969 6.034305 6.034168 18 H 2.172675 3.384221 4.564844 4.834651 4.082761 19 H 3.384188 2.172668 2.732435 4.082832 4.834704 6 7 8 9 10 6 C 0.000000 7 C 2.531935 0.000000 8 C 3.722615 2.644200 0.000000 9 H 3.904805 4.578126 2.785035 0.000000 10 H 3.406440 5.320766 4.665434 2.490471 0.000000 11 H 2.152506 4.665442 5.320761 4.308128 2.474930 12 H 1.088429 2.785044 4.578104 4.993076 4.308126 13 H 3.367881 1.094166 2.713457 4.968779 6.000814 14 H 4.231996 2.713347 1.094133 3.612021 5.499055 15 S 3.808082 2.079000 2.079664 4.321579 5.613379 16 O 3.932953 2.997379 2.998220 4.428795 5.350237 17 O 5.086624 2.898809 2.899493 5.480429 7.000508 18 H 2.732367 1.088079 3.706494 5.497234 5.899766 19 H 4.564851 3.706425 1.088053 2.552257 4.801848 11 12 13 14 15 11 H 0.000000 12 H 2.490470 0.000000 13 H 5.498949 3.611841 0.000000 14 H 6.000807 4.968671 2.331664 0.000000 15 S 5.613220 4.321112 2.526882 2.527171 0.000000 16 O 5.349930 4.427965 3.755611 3.756038 1.444173 17 O 7.000305 5.479862 2.889517 2.889897 1.440733 18 H 4.801757 2.552161 1.771622 3.769420 2.732683 19 H 5.899830 5.497230 3.769494 1.771647 2.733388 16 17 18 19 16 O 0.000000 17 O 2.504831 0.000000 18 H 3.383789 3.394128 0.000000 19 H 3.384914 3.394953 4.747732 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1627987 0.7186398 0.6682932 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5791630672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000083 0.000000 0.000277 Rot= 1.000000 0.000000 -0.000002 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345458147576E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.97D-03 Max=3.51D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.10D-04 Max=3.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.45D-05 Max=9.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.27D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.62D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.55D-07 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 52 RMS=2.03D-07 Max=2.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.38D-08 Max=4.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.65D-09 Max=7.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001467864 -0.000494166 0.008408266 2 6 -0.001466041 0.000506717 0.008409974 3 6 0.002611562 0.000210356 -0.004706023 4 6 -0.001921975 0.003239993 -0.001383462 5 6 -0.001923454 -0.003240708 -0.001379706 6 6 0.002609344 -0.000213404 -0.004702965 7 6 0.028265525 -0.021676030 0.029266590 8 6 0.028300396 0.021728248 0.029273513 9 1 0.000043311 0.000034856 -0.000113514 10 1 0.000166165 -0.000134450 0.000030816 11 1 0.000166164 0.000134326 0.000030895 12 1 0.000043068 -0.000034799 -0.000112919 13 1 -0.001631362 0.001566410 -0.000082230 14 1 -0.001633131 -0.001565699 -0.000082151 15 16 -0.046480857 -0.000026987 -0.053780966 16 8 0.000043512 -0.000027931 -0.017280570 17 8 -0.010320499 -0.000012591 0.002197857 18 1 0.002295577 -0.001786088 0.003001930 19 1 0.002300559 0.001791947 0.003004664 ------------------------------------------------------------------- Cartesian Forces: Max 0.053780966 RMS 0.013245270 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003280 at pt 67 Maximum DWI gradient std dev = 0.002283824 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 2.44324 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725247 0.708478 -0.633627 2 6 0 -0.725480 -0.709261 -0.633002 3 6 0 -1.829062 -1.408156 -0.100450 4 6 0 -2.905170 -0.704309 0.423908 5 6 0 -2.904955 0.705224 0.423224 6 6 0 -1.828611 1.408230 -0.101781 7 6 0 0.586699 1.311948 -0.876108 8 6 0 0.586205 -1.313351 -0.875059 9 1 0 -1.820387 -2.496375 -0.085434 10 1 0 -3.753738 -1.237363 0.850626 11 1 0 -3.753366 1.238954 0.849404 12 1 0 -1.819588 2.496461 -0.087790 13 1 0 1.014056 1.172753 -1.875308 14 1 0 1.013756 -1.175028 -1.874261 15 16 0 1.681887 0.000045 0.256565 16 8 0 1.384386 0.001088 1.671180 17 8 0 3.053758 -0.000170 -0.186716 18 1 0 0.683461 2.363964 -0.612185 19 1 0 0.682777 -2.365104 -0.610133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417739 0.000000 3 C 2.445981 1.410659 0.000000 4 C 2.804712 2.422423 1.388654 0.000000 5 C 2.422410 2.804727 2.428612 1.409533 0.000000 6 C 1.410647 2.445989 2.816385 2.428610 1.388655 7 C 1.464301 2.422024 3.719746 4.236565 3.774656 8 C 2.421980 1.464252 2.538212 3.774645 4.236553 9 H 3.430879 2.166202 1.088358 2.155849 3.418371 10 H 3.893720 3.413266 2.153623 1.089174 2.162579 11 H 3.413252 3.893734 3.407691 2.162581 1.089174 12 H 2.166195 3.430886 3.904648 3.418370 2.155849 13 H 2.186892 2.848032 4.230193 4.916309 4.567327 14 H 2.847964 2.186917 3.358924 4.567400 4.916308 15 S 2.662445 2.662679 3.799639 4.643836 4.643724 16 O 3.203605 3.203963 3.930762 4.522561 4.522349 17 O 3.870761 3.870998 5.082499 6.031376 6.031241 18 H 2.173833 3.380866 4.561088 4.833845 4.086590 19 H 3.380827 2.173827 2.735847 4.086666 4.833897 6 7 8 9 10 6 C 0.000000 7 C 2.538223 0.000000 8 C 3.719717 2.625300 0.000000 9 H 3.904648 4.574118 2.795486 0.000000 10 H 3.407690 5.321653 4.671067 2.489812 0.000000 11 H 2.153623 4.671069 5.321646 4.308482 2.476317 12 H 1.088358 2.795484 4.574090 4.992836 4.308480 13 H 3.358810 1.095632 2.713719 4.969932 5.997602 14 H 4.230125 2.713621 1.095600 3.602531 5.491620 15 S 3.799341 2.050238 2.050878 4.314511 5.606255 16 O 3.930240 2.973775 2.974588 4.426464 5.348587 17 O 5.082158 2.878072 2.878728 5.477097 6.996336 18 H 2.735771 1.088923 3.687981 5.492687 5.898991 19 H 4.561089 3.687911 1.088897 2.560932 4.805026 11 12 13 14 15 11 H 0.000000 12 H 2.489810 0.000000 13 H 5.491517 3.602355 0.000000 14 H 5.997593 4.969824 2.347781 0.000000 15 S 5.606098 4.314047 2.523118 2.523413 0.000000 16 O 5.348282 4.425642 3.753335 3.753767 1.445560 17 O 6.996136 5.476537 2.896114 2.896499 1.441710 18 H 4.804927 2.560820 1.767415 3.771789 2.709187 19 H 5.899055 5.492675 3.771849 1.767441 2.709856 16 17 18 19 16 O 0.000000 17 O 2.497716 0.000000 18 H 3.359797 3.374679 0.000000 19 H 3.360879 3.375463 4.729068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1801861 0.7206718 0.6696374 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9198110323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000113 0.000000 0.000327 Rot= 1.000000 0.000000 0.000006 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.404892937705E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.84D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.56D-04 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.85D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.65D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.52D-07 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 46 RMS=1.88D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=4.08D-08 Max=4.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.82D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322853 -0.000060692 0.008748408 2 6 -0.000319962 0.000073746 0.008751114 3 6 0.002329654 -0.000041875 -0.004485786 4 6 -0.001766576 0.002805904 -0.001699779 5 6 -0.001768096 -0.002806996 -0.001696157 6 6 0.002326968 0.000039301 -0.004482815 7 6 0.026837511 -0.020880883 0.029039685 8 6 0.026876307 0.020938393 0.029051895 9 1 0.000020328 0.000010671 -0.000132913 10 1 0.000152224 -0.000129467 0.000003172 11 1 0.000152203 0.000129297 0.000003284 12 1 0.000020034 -0.000010600 -0.000132359 13 1 -0.001341196 0.001509205 0.000248009 14 1 -0.001342685 -0.001508195 0.000248700 15 16 -0.045219274 -0.000031414 -0.053167563 16 8 -0.000582994 -0.000029150 -0.018039503 17 8 -0.010654721 -0.000013471 0.001601928 18 1 0.002298997 -0.001745823 0.003068890 19 1 0.002304132 0.001752050 0.003071789 ------------------------------------------------------------------- Cartesian Forces: Max 0.053167563 RMS 0.012973576 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= -0.0000894231 Current lowest Hessian eigenvalue = 0.0004012000 Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002921 at pt 67 Maximum DWI gradient std dev = 0.001994163 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 2.68757 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725174 0.708509 -0.629563 2 6 0 -0.725405 -0.709287 -0.628936 3 6 0 -1.828052 -1.408226 -0.102439 4 6 0 -2.905936 -0.703123 0.423059 5 6 0 -2.905722 0.704037 0.422377 6 6 0 -1.827602 1.408299 -0.103769 7 6 0 0.598559 1.302701 -0.862955 8 6 0 0.598084 -1.304076 -0.861898 9 1 0 -1.820335 -2.496377 -0.086219 10 1 0 -3.752958 -1.238040 0.850547 11 1 0 -3.752587 1.239630 0.849327 12 1 0 -1.819538 2.496463 -0.088573 13 1 0 1.007708 1.180763 -1.873603 14 1 0 1.007402 -1.183033 -1.872550 15 16 0 1.674302 0.000039 0.247573 16 8 0 1.384071 0.001078 1.664916 17 8 0 3.050084 -0.000175 -0.186286 18 1 0 0.695830 2.354684 -0.595401 19 1 0 0.695174 -2.355790 -0.593333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417796 0.000000 3 C 2.444334 1.407674 0.000000 4 C 2.802935 2.421043 1.391098 0.000000 5 C 2.421030 2.802949 2.428675 1.407161 0.000000 6 C 1.407663 2.444342 2.816526 2.428673 1.391098 7 C 1.469627 2.419864 3.716982 4.237765 3.780272 8 C 2.419812 1.469581 2.544359 3.780267 4.237751 9 H 3.430146 2.164973 1.088299 2.157233 3.417512 10 H 3.891948 3.410943 2.154625 1.089187 2.161667 11 H 3.410929 3.891962 3.408934 2.161669 1.089186 12 H 2.164967 3.430153 3.904723 3.417511 2.157233 13 H 2.184843 2.850468 4.228643 4.913278 4.562206 14 H 2.850398 2.184864 3.350195 4.562275 4.913274 15 S 2.651185 2.651416 3.791069 4.637220 4.637110 16 O 3.195936 3.196289 3.927775 4.521313 4.521104 17 O 3.866691 3.866923 5.077977 6.028235 6.028101 18 H 2.174927 3.377714 4.557684 4.833235 4.090437 19 H 3.377666 2.174922 2.739621 4.090520 4.833286 6 7 8 9 10 6 C 0.000000 7 C 2.544362 0.000000 8 C 3.716947 2.606777 0.000000 9 H 3.904722 4.570269 2.805711 0.000000 10 H 3.408933 5.322326 4.676366 2.489171 0.000000 11 H 2.154624 4.676362 5.322318 4.308897 2.477670 12 H 1.088300 2.805696 4.570232 4.992840 4.308894 13 H 3.350085 1.097123 2.713994 4.971311 5.994626 14 H 4.228574 2.713910 1.097092 3.593321 5.484461 15 S 3.790774 2.021737 2.022347 4.307668 5.599247 16 O 3.927259 2.949811 2.950592 4.424022 5.346745 17 O 5.077641 2.857506 2.858131 5.473758 6.992047 18 H 2.739536 1.089824 3.669755 5.488456 5.898317 19 H 4.557679 3.669685 1.089796 2.569964 4.808329 11 12 13 14 15 11 H 0.000000 12 H 2.489169 0.000000 13 H 5.484361 3.593148 0.000000 14 H 5.994615 4.971202 2.363796 0.000000 15 S 5.599090 4.307208 2.517507 2.517804 0.000000 16 O 5.346443 4.423209 3.748923 3.749355 1.446753 17 O 6.991848 5.473204 2.900509 2.900895 1.442571 18 H 4.808221 2.569834 1.763281 3.774073 2.685584 19 H 5.898380 5.488435 3.774120 1.763305 2.686214 16 17 18 19 16 O 0.000000 17 O 2.490492 0.000000 18 H 3.334992 3.354884 0.000000 19 H 3.336029 3.355624 4.710475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1978968 0.7227866 0.6709797 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2727518375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000143 0.000000 0.000375 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462477638820E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -V/T= 0.9987 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.73D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.19D-04 Max=1.17D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.65D-05 Max=7.83D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.14D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.60D-07 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.73D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.78D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.00D-09 Max=7.29D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000718422 0.000232327 0.009011310 2 6 0.000722595 -0.000218643 0.009015086 3 6 0.002061548 -0.000270804 -0.004195284 4 6 -0.001576612 0.002359200 -0.002019884 5 6 -0.001578200 -0.002360748 -0.002016358 6 6 0.002058247 0.000268793 -0.004192425 7 6 0.024953039 -0.019505549 0.028277918 8 6 0.024995114 0.019567452 0.028295824 9 1 0.000000047 -0.000011532 -0.000155969 10 1 0.000133905 -0.000120170 -0.000032409 11 1 0.000133849 0.000119945 -0.000032239 12 1 -0.000000308 0.000011600 -0.000155460 13 1 -0.001045117 0.001450508 0.000532026 14 1 -0.001046170 -0.001449138 0.000533389 15 16 -0.043025695 -0.000035391 -0.051497430 16 8 -0.001260521 -0.000030037 -0.018448248 17 8 -0.010743978 -0.000014314 0.000889008 18 1 0.002247318 -0.001662401 0.003094040 19 1 0.002252517 0.001668900 0.003097103 ------------------------------------------------------------------- Cartesian Forces: Max 0.051497430 RMS 0.012457649 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002660 at pt 67 Maximum DWI gradient std dev = 0.001786345 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 2.93190 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724624 0.708658 -0.625183 2 6 0 -0.724853 -0.709428 -0.624553 3 6 0 -1.827114 -1.408403 -0.104376 4 6 0 -2.906644 -0.702089 0.422014 5 6 0 -2.906431 0.703003 0.421333 6 6 0 -1.826666 1.408475 -0.105704 7 6 0 0.610032 1.293764 -0.849613 8 6 0 0.609578 -1.295109 -0.848546 9 1 0 -1.820387 -2.496497 -0.087186 10 1 0 -3.752254 -1.238688 0.850239 11 1 0 -3.751883 1.240277 0.849020 12 1 0 -1.819591 2.496583 -0.089537 13 1 0 1.002671 1.188883 -1.870294 14 1 0 1.002361 -1.191143 -1.869233 15 16 0 1.666799 0.000033 0.238507 16 8 0 1.383490 0.001067 1.658247 17 8 0 3.046233 -0.000180 -0.186110 18 1 0 0.708386 2.345519 -0.577724 19 1 0 0.707760 -2.346588 -0.575638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418086 0.000000 3 C 2.443086 1.405037 0.000000 4 C 2.801435 2.419828 1.393323 0.000000 5 C 2.419815 2.801450 2.428853 1.405092 0.000000 6 C 1.405026 2.443095 2.816878 2.428852 1.393323 7 C 1.474458 2.417716 3.714400 4.238806 3.785474 8 C 2.417658 1.474415 2.550312 3.785474 4.238792 9 H 3.429745 2.163925 1.088251 2.158504 3.416852 10 H 3.890446 3.408854 2.155518 1.089207 2.160912 11 H 3.408840 3.890460 3.410162 2.160914 1.089206 12 H 2.163919 3.429753 3.905022 3.416851 2.158504 13 H 2.182766 2.853032 4.227534 4.910519 4.557270 14 H 2.852960 2.182783 3.341833 4.557335 4.910512 15 S 2.639510 2.639736 3.782683 4.630662 4.630553 16 O 3.187300 3.187647 3.924465 4.519729 4.519523 17 O 3.861942 3.862170 5.073390 6.024885 6.024754 18 H 2.176025 3.374770 4.554641 4.832788 4.094249 19 H 3.374715 2.176020 2.743696 4.094338 4.832838 6 7 8 9 10 6 C 0.000000 7 C 2.550305 0.000000 8 C 3.714360 2.588874 0.000000 9 H 3.905021 4.566652 2.815622 0.000000 10 H 3.410160 5.322815 4.681307 2.488566 0.000000 11 H 2.155516 4.681295 5.322805 4.309367 2.478966 12 H 1.088251 2.815592 4.566606 4.993081 4.309364 13 H 3.341728 1.098616 2.714536 4.973043 5.991971 14 H 4.227463 2.714464 1.098585 3.584347 5.477605 15 S 3.782392 1.993616 1.994190 4.301069 5.592386 16 O 3.923955 2.925520 2.926264 4.421446 5.344692 17 O 5.073059 2.837182 2.837772 5.470409 6.987657 18 H 2.743601 1.090773 3.652025 5.484564 5.897706 19 H 4.554630 3.651955 1.090745 2.579260 4.811683 11 12 13 14 15 11 H 0.000000 12 H 2.488563 0.000000 13 H 5.477508 3.584179 0.000000 14 H 5.991956 4.972932 2.380026 0.000000 15 S 5.592231 4.300615 2.510274 2.510567 0.000000 16 O 5.344394 4.420642 3.742530 3.742959 1.447731 17 O 6.987461 5.469863 2.902842 2.903224 1.443308 18 H 4.811566 2.579112 1.759304 3.776559 2.661972 19 H 5.897768 5.484533 3.776593 1.759327 2.662558 16 17 18 19 16 O 0.000000 17 O 2.483218 0.000000 18 H 3.309349 3.334845 0.000000 19 H 3.310337 3.335538 4.692107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2158883 0.7249877 0.6723149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6370174545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000170 0.000000 0.000421 Rot= 1.000000 0.000000 0.000022 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517237543879E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.63D-03 Max=4.36D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.88D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.93D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.34D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.82D-06 Max=3.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.80D-07 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.59D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=3.49D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.36D-09 Max=7.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001620657 0.000410479 0.009196838 2 6 0.001626238 -0.000396036 0.009201768 3 6 0.001821092 -0.000465692 -0.003851436 4 6 -0.001365541 0.001925940 -0.002335775 5 6 -0.001367253 -0.001928004 -0.002332256 6 6 0.001816993 0.000464310 -0.003848727 7 6 0.022692079 -0.017596471 0.027019224 8 6 0.022736583 0.017661581 0.027042930 9 1 -0.000016783 -0.000030646 -0.000181718 10 1 0.000111730 -0.000107359 -0.000075519 11 1 0.000111633 0.000107062 -0.000075275 12 1 -0.000017217 0.000030713 -0.000181256 13 1 -0.000764095 0.001400768 0.000759031 14 1 -0.000764605 -0.001399019 0.000761085 15 16 -0.039979453 -0.000038586 -0.048846550 16 8 -0.001968438 -0.000030580 -0.018487578 17 8 -0.010583229 -0.000015126 0.000073839 18 1 0.002142222 -0.001539233 0.003079084 19 1 0.002147387 0.001545899 0.003082292 ------------------------------------------------------------------- Cartesian Forces: Max 0.048846550 RMS 0.011720236 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002476 at pt 29 Maximum DWI gradient std dev = 0.001652569 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 3.17623 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723606 0.708888 -0.620411 2 6 0 -0.723832 -0.709650 -0.619779 3 6 0 -1.826226 -1.408683 -0.106265 4 6 0 -2.907292 -0.701197 0.420732 5 6 0 -2.907080 0.702110 0.420052 6 6 0 -1.825780 1.408755 -0.107591 7 6 0 0.621087 1.285289 -0.836075 8 6 0 0.620656 -1.286600 -0.834995 9 1 0 -1.820533 -2.496732 -0.088385 10 1 0 -3.751647 -1.239296 0.849621 11 1 0 -3.751276 1.240883 0.848403 12 1 0 -1.819741 2.496818 -0.090734 13 1 0 0.998885 1.197339 -1.865502 14 1 0 0.998574 -1.199588 -1.864427 15 16 0 1.659418 0.000025 0.229386 16 8 0 1.382589 0.001055 1.651154 17 8 0 3.042214 -0.000186 -0.186255 18 1 0 0.721047 2.336563 -0.558982 19 1 0 0.720452 -2.337590 -0.556876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418538 0.000000 3 C 2.442176 1.402717 0.000000 4 C 2.800143 2.418726 1.395338 0.000000 5 C 2.418712 2.800158 2.429136 1.403307 0.000000 6 C 1.402706 2.442185 2.817438 2.429134 1.395337 7 C 1.478834 2.415652 3.712068 4.239711 3.790239 8 C 2.415586 1.478795 2.556009 3.790246 4.239697 9 H 3.429620 2.163052 1.088210 2.159673 3.416384 10 H 3.889144 3.406952 2.156306 1.089234 2.160296 11 H 3.406937 3.889159 3.411365 2.160298 1.089233 12 H 2.163046 3.429628 3.905538 3.416383 2.159673 13 H 2.180783 2.855904 4.226999 4.908109 4.552535 14 H 2.855829 2.180796 3.333819 4.552597 4.908099 15 S 2.627442 2.627661 3.774498 4.624194 4.624087 16 O 3.177593 3.177932 3.920762 4.517763 4.517560 17 O 3.856512 3.856733 5.068725 6.021335 6.021207 18 H 2.177182 3.372060 4.551968 4.832460 4.097957 19 H 3.371997 2.177177 2.747996 4.098051 4.832510 6 7 8 9 10 6 C 0.000000 7 C 2.555991 0.000000 8 C 3.712021 2.571889 0.000000 9 H 3.905537 4.563357 2.825111 0.000000 10 H 3.411362 5.323147 4.685851 2.488011 0.000000 11 H 2.156303 4.685830 5.323137 4.309885 2.480180 12 H 1.088211 2.825062 4.563301 4.993551 4.309882 13 H 3.333718 1.100084 2.715687 4.975281 5.989711 14 H 4.226926 2.715625 1.100056 3.575510 5.471035 15 S 3.774213 1.966023 1.966555 4.294745 5.585717 16 O 3.920260 2.900940 2.901643 4.418703 5.342406 17 O 5.068399 2.817192 2.817742 5.467050 6.983193 18 H 2.747891 1.091764 3.635047 5.481042 5.897111 19 H 4.551950 3.634980 1.091737 2.588709 4.814992 11 12 13 14 15 11 H 0.000000 12 H 2.488008 0.000000 13 H 5.470943 3.575346 0.000000 14 H 5.989693 4.975169 2.396928 0.000000 15 S 5.585564 4.294299 2.501684 2.501968 0.000000 16 O 5.342112 4.417910 3.734327 3.734746 1.448468 17 O 6.983000 5.466513 2.903297 2.903669 1.443912 18 H 4.814865 2.588540 1.755568 3.779626 2.638461 19 H 5.897171 5.481001 3.779650 1.755588 2.638998 16 17 18 19 16 O 0.000000 17 O 2.475970 0.000000 18 H 3.282825 3.314685 0.000000 19 H 3.283761 3.315328 4.674153 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2341001 0.7272800 0.6736358 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0112940911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000195 0.000001 0.000465 Rot= 1.000000 0.000000 0.000031 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568300462205E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9983 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.54D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.61D-04 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.33D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.21D-05 Max=1.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.54D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.10D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.46D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=3.23D-08 Max=2.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=7.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002363138 0.000501691 0.009298106 2 6 0.002370152 -0.000486375 0.009304269 3 6 0.001614619 -0.000619772 -0.003465968 4 6 -0.001146576 0.001524195 -0.002639396 5 6 -0.001148516 -0.001526806 -0.002635797 6 6 0.001609535 0.000619050 -0.003463451 7 6 0.020120195 -0.015207551 0.025298994 8 6 0.020166030 0.015274333 0.025328235 9 1 -0.000029937 -0.000046082 -0.000208806 10 1 0.000085966 -0.000091839 -0.000125790 11 1 0.000085835 0.000091440 -0.000125459 12 1 -0.000030464 0.000046158 -0.000208389 13 1 -0.000514621 0.001367034 0.000923866 14 1 -0.000514536 -0.001364924 0.000926584 15 16 -0.036154876 -0.000040595 -0.045293776 16 8 -0.002684166 -0.000030766 -0.018138678 17 8 -0.010168414 -0.000015896 -0.000827290 18 1 0.001985804 -0.001380300 0.003024716 19 1 0.001990832 0.001387008 0.003028030 ------------------------------------------------------------------- Cartesian Forces: Max 0.045293776 RMS 0.010783922 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002320 at pt 29 Maximum DWI gradient std dev = 0.001593368 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 3.42054 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722116 0.709174 -0.615153 2 6 0 -0.722338 -0.709928 -0.614517 3 6 0 -1.825360 -1.409065 -0.108105 4 6 0 -2.907880 -0.700436 0.419161 5 6 0 -2.907668 0.701347 0.418484 6 6 0 -1.824917 1.409137 -0.109431 7 6 0 0.631673 1.277469 -0.822337 8 6 0 0.631268 -1.278742 -0.821238 9 1 0 -1.820770 -2.497080 -0.089882 10 1 0 -3.751166 -1.239851 0.848581 11 1 0 -3.750797 1.241435 0.847367 12 1 0 -1.819982 2.497167 -0.092228 13 1 0 0.996257 1.206451 -1.859324 14 1 0 0.995949 -1.208685 -1.858230 15 16 0 1.652218 0.000016 0.220233 16 8 0 1.381302 0.001042 1.643616 17 8 0 3.038041 -0.000193 -0.186811 18 1 0 0.733699 2.327934 -0.538946 19 1 0 0.733137 -2.328917 -0.536817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419102 0.000000 3 C 2.441553 1.400680 0.000000 4 C 2.798994 2.417680 1.397145 0.000000 5 C 2.417665 2.799010 2.429512 1.401783 0.000000 6 C 1.400669 2.441563 2.818202 2.429509 1.397144 7 C 1.482778 2.413769 3.710068 4.240502 3.794534 8 C 2.413696 1.482745 2.561360 3.794548 4.240487 9 H 3.429725 2.162339 1.088177 2.160755 3.416096 10 H 3.887976 3.405184 2.156991 1.089267 2.159796 11 H 3.405168 3.887992 3.412533 2.159799 1.089266 12 H 2.162332 3.429733 3.906268 3.416095 2.160754 13 H 2.179003 2.859304 4.227199 4.906118 4.547986 14 H 2.859225 2.179011 3.326090 4.548044 4.906106 15 S 2.615002 2.615214 3.766545 4.617867 4.617762 16 O 3.166680 3.167009 3.916581 4.515357 4.515157 17 O 3.850385 3.850598 5.063969 6.017601 6.017475 18 H 2.178438 3.369623 4.549678 4.832193 4.101465 19 H 3.369554 2.178433 2.752422 4.101566 4.832242 6 7 8 9 10 6 C 0.000000 7 C 2.561329 0.000000 8 C 3.710014 2.556211 0.000000 9 H 3.906268 4.560503 2.834029 0.000000 10 H 3.412529 5.323358 4.689940 2.487522 0.000000 11 H 2.156988 4.689909 5.323347 4.310444 2.481286 12 H 1.088177 2.833961 4.560435 4.994247 4.310441 13 H 3.325994 1.101503 2.717908 4.978223 5.987919 14 H 4.227124 2.717854 1.101477 3.566641 5.464696 15 S 3.766267 1.939162 1.939645 4.288742 5.579305 16 O 3.916088 2.876132 2.876787 4.415755 5.339862 17 O 5.063651 2.797663 2.798168 5.463688 6.978691 18 H 2.752306 1.092793 3.619156 5.477931 5.896468 19 H 4.549653 3.619093 1.092767 2.598167 4.818129 11 12 13 14 15 11 H 0.000000 12 H 2.487518 0.000000 13 H 5.464606 3.566480 0.000000 14 H 5.987899 4.978109 2.415136 0.000000 15 S 5.579156 4.288305 2.492053 2.492319 0.000000 16 O 5.339572 4.414976 3.724495 3.724898 1.448936 17 O 6.978501 5.463162 2.902098 2.902453 1.444365 18 H 4.817992 2.597976 1.752159 3.783776 2.615193 19 H 5.896527 5.477879 3.783792 1.752176 2.615677 16 17 18 19 16 O 0.000000 17 O 2.468856 0.000000 18 H 3.255365 3.294567 0.000000 19 H 3.256243 3.295155 4.656852 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2524410 0.7296688 0.6749314 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3936281045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000214 0.000001 0.000508 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614904935005E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9982 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.46D-03 Max=3.50D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.37D-04 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.83D-05 Max=5.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.10D-05 Max=1.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.31D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.51D-07 Max=9.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 47 RMS=1.35D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.99D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.49D-09 Max=7.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002933341 0.000531558 0.009302090 2 6 0.002941723 -0.000515290 0.009309500 3 6 0.001442683 -0.000728997 -0.003046778 4 6 -0.000933671 0.001165904 -0.002922189 5 6 -0.000935912 -0.001169115 -0.002918434 6 6 0.001436448 0.000729006 -0.003044526 7 6 0.017301364 -0.012410437 0.023158838 8 6 0.017347155 0.012476965 0.023192861 9 1 -0.000039507 -0.000057439 -0.000235415 10 1 0.000056625 -0.000074421 -0.000182697 11 1 0.000056444 0.000073906 -0.000182256 12 1 -0.000040153 0.000057514 -0.000235047 13 1 -0.000309281 0.001352857 0.001025478 14 1 -0.000308607 -0.001350445 0.001028774 15 16 -0.031637016 -0.000041031 -0.040935273 16 8 -0.003380676 -0.000030544 -0.017384433 17 8 -0.009497113 -0.000016586 -0.001794735 18 1 0.001780690 -0.001190659 0.002930430 19 1 0.001785462 0.001197254 0.002933813 ------------------------------------------------------------------- Cartesian Forces: Max 0.040935273 RMS 0.009676083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002161 at pt 29 Maximum DWI gradient std dev = 0.001617491 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.66484 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720136 0.709501 -0.609287 2 6 0 -0.720352 -0.710245 -0.608646 3 6 0 -1.824488 -1.409549 -0.109895 4 6 0 -2.908410 -0.699793 0.417227 5 6 0 -2.908200 0.700702 0.416552 6 6 0 -1.824050 1.409621 -0.111219 7 6 0 0.641706 1.270568 -0.808395 8 6 0 0.641330 -1.271799 -0.807274 9 1 0 -1.821096 -2.497541 -0.091753 10 1 0 -3.750862 -1.240338 0.846961 11 1 0 -3.750494 1.241917 0.845750 12 1 0 -1.820313 2.497628 -0.094096 13 1 0 0.994650 1.216650 -1.851838 14 1 0 0.994349 -1.218865 -1.850718 15 16 0 1.645284 0.000007 0.211082 16 8 0 1.379537 0.001027 1.635615 17 8 0 3.033739 -0.000201 -0.187906 18 1 0 0.746174 2.319797 -0.517327 19 1 0 0.745646 -2.320730 -0.515172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419746 0.000000 3 C 2.441180 1.398891 0.000000 4 C 2.797925 2.416635 1.398749 0.000000 5 C 2.416619 2.797942 2.429966 1.400495 0.000000 6 C 1.398880 2.441191 2.819170 2.429963 1.398746 7 C 1.486289 2.412202 3.708510 4.241203 3.798300 8 C 2.412124 1.486262 2.566237 3.798322 4.241188 9 H 3.430025 2.161768 1.088148 2.161761 3.415981 10 H 3.886879 3.403495 2.157573 1.089305 2.159390 11 H 3.403479 3.886896 3.413653 2.159392 1.089304 12 H 2.161760 3.430033 3.907212 3.415979 2.161760 13 H 2.177527 2.863509 4.228336 4.904619 4.543571 14 H 2.863426 2.177530 3.318534 4.543626 4.904604 15 S 2.602230 2.602430 3.758882 4.611762 4.611660 16 O 3.154385 3.154702 3.911816 4.512439 4.512244 17 O 3.843542 3.843746 5.059122 6.013714 6.013591 18 H 2.179810 3.367520 4.547782 4.831904 4.104638 19 H 3.367444 2.179806 2.756827 4.104745 4.831952 6 7 8 9 10 6 C 0.000000 7 C 2.566193 0.000000 8 C 3.708450 2.542367 0.000000 9 H 3.907211 4.558246 2.842174 0.000000 10 H 3.413648 5.323487 4.693489 2.487115 0.000000 11 H 2.157569 4.693447 5.323474 4.311036 2.482255 12 H 1.088149 2.842084 4.558167 4.995170 4.311032 13 H 3.318442 1.102837 2.721824 4.982121 5.986668 14 H 4.228258 2.721777 1.102815 3.557485 5.458476 15 S 3.758613 1.913329 1.913756 4.283134 5.573257 16 O 3.911334 2.851194 2.851796 4.412561 5.337036 17 O 5.058813 2.778791 2.779244 5.460346 6.974217 18 H 2.756700 1.093854 3.604805 5.475283 5.895691 19 H 4.547751 3.604747 1.093829 2.607434 4.820917 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.458389 3.557327 0.000000 14 H 5.986646 4.982004 2.435516 0.000000 15 S 5.573111 4.282711 2.481770 2.482012 0.000000 16 O 5.336751 4.411797 3.713247 3.713627 1.449109 17 O 6.974032 5.459832 2.899531 2.899862 1.444645 18 H 4.820770 2.607221 1.749169 3.789677 2.592374 19 H 5.895748 5.475220 3.789688 1.749183 2.592800 16 17 18 19 16 O 0.000000 17 O 2.462035 0.000000 18 H 3.226917 3.274731 0.000000 19 H 3.227733 3.275260 4.640527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2707653 0.7321588 0.6761839 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7808451733 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000226 0.000001 0.000551 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.656436788648E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.38D-03 Max=3.54D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.15D-04 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.59D-05 Max=4.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.00D-05 Max=1.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.11D-06 Max=3.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.03D-07 Max=8.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.25D-07 Max=1.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=2.79D-08 Max=2.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.07D-09 Max=7.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003322355 0.000521077 0.009189961 2 6 0.003331904 -0.000503854 0.009198565 3 6 0.001300860 -0.000790928 -0.002599545 4 6 -0.000742316 0.000858357 -0.003174512 5 6 -0.000744935 -0.000862196 -0.003170517 6 6 0.001293334 0.000791710 -0.002597663 7 6 0.014312698 -0.009310402 0.020658461 8 6 0.014356744 0.009374348 0.020695948 9 1 -0.000045764 -0.000064360 -0.000259098 10 1 0.000023461 -0.000056011 -0.000245351 11 1 0.000023227 0.000055358 -0.000244791 12 1 -0.000046555 0.000064442 -0.000258784 13 1 -0.000157053 0.001357647 0.001066194 14 1 -0.000155868 -0.001355049 0.001069938 15 16 -0.026543889 -0.000039435 -0.035905172 16 8 -0.004022784 -0.000029862 -0.016213965 17 8 -0.008571526 -0.000017150 -0.002802413 18 1 0.001530860 -0.000977616 0.002794673 19 1 0.001535246 0.000983923 0.002798070 ------------------------------------------------------------------- Cartesian Forces: Max 0.035905172 RMS 0.008435418 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001966 at pt 33 Maximum DWI gradient std dev = 0.001740711 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24426 NET REACTION COORDINATE UP TO THIS POINT = 3.90910 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717636 0.709861 -0.602661 2 6 0 -0.717845 -0.710592 -0.602013 3 6 0 -1.823581 -1.410135 -0.111620 4 6 0 -2.908895 -0.699258 0.414829 5 6 0 -2.908688 0.700163 0.414158 6 6 0 -1.823149 1.410207 -0.112943 7 6 0 0.651047 1.264945 -0.794269 8 6 0 0.650702 -1.266131 -0.793119 9 1 0 -1.821513 -2.498114 -0.094090 10 1 0 -3.750819 -1.240737 0.844528 11 1 0 -3.750453 1.242310 0.843323 12 1 0 -1.820737 2.498202 -0.096431 13 1 0 0.993862 1.228512 -1.843105 14 1 0 0.993574 -1.230704 -1.841952 15 16 0 1.638754 -0.000004 0.201991 16 8 0 1.377176 0.001011 1.627153 17 8 0 3.029359 -0.000210 -0.189725 18 1 0 0.758197 2.312379 -0.493786 19 1 0 0.757706 -2.313259 -0.491602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420454 0.000000 3 C 2.441028 1.397319 0.000000 4 C 2.796877 2.415533 1.400144 0.000000 5 C 2.415517 2.796896 2.430484 1.399421 0.000000 6 C 1.397307 2.441040 2.820342 2.430479 1.400140 7 C 1.489337 2.411135 3.707539 4.241839 3.801445 8 C 2.411051 1.489317 2.570458 3.801476 4.241825 9 H 3.430495 2.161320 1.088122 2.162703 3.416027 10 H 3.885793 3.401833 2.158046 1.089347 2.159050 11 H 3.401816 3.885813 3.414706 2.159053 1.089347 12 H 2.161311 3.430503 3.908368 3.416025 2.162702 13 H 2.176448 2.868862 4.230660 4.903680 4.539194 14 H 2.868776 2.176446 3.310983 4.539247 4.903664 15 S 2.589198 2.589385 3.751611 4.606015 4.605917 16 O 3.140505 3.140807 3.906342 4.508937 4.508747 17 O 3.835973 3.836164 5.054207 6.009743 6.009625 18 H 2.181284 3.365823 4.546288 4.831470 4.107268 19 H 3.365743 2.181280 2.760990 4.107382 4.831517 6 7 8 9 10 6 C 0.000000 7 C 2.570399 0.000000 8 C 3.707474 2.531076 0.000000 9 H 3.908367 4.556798 2.849258 0.000000 10 H 3.414699 5.323582 4.696373 2.486810 0.000000 11 H 2.158040 4.696321 5.323569 4.311650 2.483048 12 H 1.088123 2.849144 4.556708 4.996317 4.311646 13 H 3.310895 1.104041 2.728272 4.987297 5.986030 14 H 4.230581 2.728228 1.104023 3.547684 5.452205 15 S 3.751353 1.888966 1.889330 4.278045 5.567744 16 O 3.905873 2.826318 2.826859 4.409072 5.333927 17 O 5.053910 2.760879 2.761276 5.457071 6.969892 18 H 2.760852 1.094938 3.592616 5.473162 5.894654 19 H 4.546251 3.592565 1.094916 2.616211 4.823105 11 12 13 14 15 11 H 0.000000 12 H 2.486806 0.000000 13 H 5.452120 3.547528 0.000000 14 H 5.986008 4.987177 2.459216 0.000000 15 S 5.567603 4.277636 2.471346 2.471555 0.000000 16 O 5.333648 4.408328 3.700861 3.701211 1.448968 17 O 6.969713 5.456574 2.895974 2.896271 1.444722 18 H 4.822949 2.615975 1.746702 3.798209 2.570330 19 H 5.894709 5.473088 3.798219 1.746712 2.570694 16 17 18 19 16 O 0.000000 17 O 2.455759 0.000000 18 H 3.197489 3.255564 0.000000 19 H 3.198236 3.256030 4.625639 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2888318 0.7347477 0.6773640 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1674847703 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000225 0.000001 0.000593 Rot= 1.000000 0.000000 0.000061 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.692499239711E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9980 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.32D-03 Max=3.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.96D-04 Max=7.72D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.43D-05 Max=3.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=9.22D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.95D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.63D-07 Max=7.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.16D-07 Max=1.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=2.61D-08 Max=2.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.67D-09 Max=7.52D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003522413 0.000485776 0.008937978 2 6 0.003532759 -0.000467716 0.008947586 3 6 0.001180177 -0.000804092 -0.002129978 4 6 -0.000591054 0.000605325 -0.003384835 5 6 -0.000594130 -0.000609802 -0.003380586 6 6 0.001171317 0.000805659 -0.002128583 7 6 0.011262315 -0.006070047 0.017892743 8 6 0.011302623 0.006128770 0.017931750 9 1 -0.000048994 -0.000066545 -0.000276499 10 1 -0.000013756 -0.000037627 -0.000312107 11 1 -0.000014043 0.000036817 -0.000311422 12 1 -0.000049955 0.000066643 -0.000276250 13 1 -0.000062863 0.001375576 0.001051814 14 1 -0.000061310 -0.001372970 0.001055827 15 16 -0.021058687 -0.000035430 -0.030404453 16 8 -0.004561593 -0.000028660 -0.014634898 17 8 -0.007406539 -0.000017513 -0.003812335 18 1 0.001243726 -0.000752212 0.002615454 19 1 0.001247593 0.000758046 0.002618795 ------------------------------------------------------------------- Cartesian Forces: Max 0.030404453 RMS 0.007120554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001710 at pt 33 Maximum DWI gradient std dev = 0.001982321 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 = 0.24419 NET REACTION COORDINATE UP TO THIS POINT = 4.15330 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714587 0.710249 -0.595118 2 6 0 -0.714787 -0.710964 -0.594462 3 6 0 -1.822611 -1.410818 -0.113245 4 6 0 -2.909365 -0.698819 0.411836 5 6 0 -2.909160 0.699720 0.411168 6 6 0 -1.822187 1.410892 -0.114568 7 6 0 0.659477 1.261069 -0.780024 8 6 0 0.659165 -1.262207 -0.778841 9 1 0 -1.822026 -2.498794 -0.096979 10 1 0 -3.751173 -1.241026 0.840956 11 1 0 -3.750811 1.242590 0.839757 12 1 0 -1.821261 2.498884 -0.099317 13 1 0 0.993599 1.242740 -1.833197 14 1 0 0.993328 -1.244907 -1.832004 15 16 0 1.632842 -0.000014 0.193068 16 8 0 1.374088 0.000993 1.618295 17 8 0 3.025004 -0.000222 -0.192517 18 1 0 0.769323 2.305996 -0.468013 19 1 0 0.768868 -2.306819 -0.465795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421213 0.000000 3 C 2.441074 1.395936 0.000000 4 C 2.795796 2.414323 1.401317 0.000000 5 C 2.414305 2.795817 2.431043 1.398539 0.000000 6 C 1.395925 2.441087 2.821711 2.431036 1.401312 7 C 1.491860 2.410798 3.707335 4.242443 3.803843 8 C 2.410712 1.491847 2.573774 3.803882 4.242431 9 H 3.431111 2.160973 1.088098 2.163587 3.416221 10 H 3.884666 3.400151 2.158398 1.089391 2.158750 11 H 3.400133 3.884688 3.415662 2.158753 1.089391 12 H 2.160963 3.431119 3.909727 3.416219 2.163587 13 H 2.175842 2.875762 4.234459 4.903361 4.534708 14 H 2.875674 2.175836 3.303205 4.534759 4.903346 15 S 2.576070 2.576240 3.744909 4.600851 4.600758 16 O 3.124869 3.125152 3.900042 4.504803 4.504618 17 O 3.827715 3.827891 5.049301 6.005832 6.005719 18 H 2.182786 3.364613 4.545183 4.830713 4.109053 19 H 3.364531 2.182783 2.764574 4.109172 4.830759 6 7 8 9 10 6 C 0.000000 7 C 2.573701 0.000000 8 C 3.707267 2.523276 0.000000 9 H 3.909726 4.556422 2.854889 0.000000 10 H 3.415653 5.323710 4.698432 2.486626 0.000000 11 H 2.158391 4.698369 5.323697 4.312266 2.483617 12 H 1.088099 2.854753 4.556322 4.997679 4.312262 13 H 3.303121 1.105055 2.738298 4.994124 5.986071 14 H 4.234381 2.738254 1.105042 3.536773 5.445642 15 S 3.744665 1.866729 1.867026 4.273656 5.563046 16 O 3.899589 2.801855 2.802329 4.405252 5.330588 17 O 5.049018 2.744401 2.744737 5.453962 6.965934 18 H 2.764427 1.096034 3.583410 5.471633 5.893186 19 H 4.545141 3.583369 1.096014 2.624045 4.824342 11 12 13 14 15 11 H 0.000000 12 H 2.486623 0.000000 13 H 5.445559 3.536619 0.000000 14 H 5.986051 4.994005 2.487647 0.000000 15 S 5.562911 4.273267 2.461467 2.461637 0.000000 16 O 5.330316 4.404532 3.687751 3.688063 1.448525 17 O 6.965762 5.453486 2.891954 2.892209 1.444574 18 H 4.824179 2.623789 1.744862 3.810455 2.549584 19 H 5.893239 5.471550 3.810468 1.744869 2.549882 16 17 18 19 16 O 0.000000 17 O 2.450421 0.000000 18 H 3.167248 3.237690 0.000000 19 H 3.167920 3.238090 4.612816 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3062460 0.7374144 0.6784236 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5441204365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000206 0.000001 0.000632 Rot= 1.000000 0.000000 0.000073 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.723016775298E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.26D-03 Max=3.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.79D-04 Max=7.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.29D-05 Max=3.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.57D-06 Max=1.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.81D-06 Max=2.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.31D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=1.09D-07 Max=1.66D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.47D-08 Max=2.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=4.29D-09 Max=7.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003527722 0.000435516 0.008521588 2 6 0.003538338 -0.000416917 0.008531774 3 6 0.001067052 -0.000768267 -0.001647286 4 6 -0.000502071 0.000407421 -0.003539696 5 6 -0.000505596 -0.000412530 -0.003535245 6 6 0.001056969 0.000770609 -0.001646531 7 6 0.008308876 -0.002935675 0.015013054 8 6 0.008343416 0.002986549 0.015051108 9 1 -0.000049360 -0.000063797 -0.000283115 10 1 -0.000054812 -0.000020500 -0.000379851 11 1 -0.000055159 0.000019532 -0.000379049 12 1 -0.000050508 0.000063909 -0.000282946 13 1 -0.000025857 0.001393884 0.000992509 14 1 -0.000024149 -0.001391490 0.000996565 15 16 -0.015471675 -0.000029007 -0.024735930 16 8 -0.004928350 -0.000026864 -0.012698064 17 8 -0.006045703 -0.000017557 -0.004766820 18 1 0.000933827 -0.000531297 0.002392359 19 1 0.000937038 0.000536482 0.002395575 ------------------------------------------------------------------- Cartesian Forces: Max 0.024735930 RMS 0.005818513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001353 at pt 33 Maximum DWI gradient std dev = 0.002354719 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 = 0.24408 NET REACTION COORDINATE UP TO THIS POINT = 4.39738 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711003 0.710657 -0.586553 2 6 0 -0.711191 -0.711352 -0.585887 3 6 0 -1.821565 -1.411582 -0.114701 4 6 0 -2.909883 -0.698467 0.408102 5 6 0 -2.909682 0.699362 0.407438 6 6 0 -1.821152 1.411659 -0.116023 7 6 0 0.666700 1.259455 -0.765819 8 6 0 0.666420 -1.260545 -0.764598 9 1 0 -1.822635 -2.499561 -0.100445 10 1 0 -3.752130 -1.241181 0.835829 11 1 0 -3.751773 1.242731 0.834642 12 1 0 -1.821885 2.499652 -0.102782 13 1 0 0.993439 1.260022 -1.822254 14 1 0 0.993189 -1.262164 -1.821013 15 16 0 1.627853 -0.000024 0.184497 16 8 0 1.370176 0.000973 1.609231 17 8 0 3.020868 -0.000235 -0.196580 18 1 0 0.778889 2.301025 -0.439918 19 1 0 0.778469 -2.301788 -0.437662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422010 0.000000 3 C 2.441289 1.394728 0.000000 4 C 2.794646 2.412970 1.402246 0.000000 5 C 2.412952 2.794669 2.431608 1.397829 0.000000 6 C 1.394716 2.441303 2.823242 2.431599 1.402240 7 C 1.493780 2.411439 3.708079 4.243052 3.805357 8 C 2.411355 1.493774 2.575896 3.805404 4.243042 9 H 3.431841 2.160706 1.088073 2.164410 3.416538 10 H 3.883465 3.398427 2.158617 1.089435 2.158459 11 H 3.398408 3.883488 3.416480 2.158463 1.089435 12 H 2.160694 3.431848 3.911253 3.416534 2.164410 13 H 2.175748 2.884560 4.239983 4.903681 4.529925 14 H 2.884473 2.175740 3.294945 4.529976 4.903670 15 S 2.563169 2.563320 3.739051 4.596615 4.596528 16 O 3.107479 3.107739 3.892873 4.500093 4.499915 17 O 3.818941 3.819099 5.044577 6.002248 6.002141 18 H 2.184159 3.363936 4.544401 4.829403 4.109610 19 H 3.363856 2.184158 2.767119 4.109732 4.829447 6 7 8 9 10 6 C 0.000000 7 C 2.575812 0.000000 8 C 3.708010 2.520000 0.000000 9 H 3.911252 4.557380 2.858610 0.000000 10 H 3.416469 5.323957 4.699503 2.486581 0.000000 11 H 2.158610 4.699431 5.323944 4.312854 2.483912 12 H 1.088074 2.858455 4.557274 4.999214 4.312849 13 H 3.294866 1.105809 2.752969 5.002936 5.986807 14 H 4.239909 2.752923 1.105800 3.524255 5.438502 15 S 3.738823 1.847486 1.847715 4.270216 5.559580 16 O 3.892442 2.778402 2.778806 4.401102 5.327205 17 O 5.044313 2.730011 2.730284 5.451182 6.962709 18 H 2.766964 1.097117 3.578107 5.470722 5.891085 19 H 4.544356 3.578077 1.097101 2.630317 4.824210 11 12 13 14 15 11 H 0.000000 12 H 2.486580 0.000000 13 H 5.438422 3.524105 0.000000 14 H 5.986791 5.002821 2.522186 0.000000 15 S 5.559452 4.269849 2.453008 2.453134 0.000000 16 O 5.326942 4.400414 3.674537 3.674807 1.447848 17 O 6.962546 5.450734 2.888171 2.888378 1.444199 18 H 4.824042 2.630046 1.743723 3.827487 2.530901 19 H 5.891134 5.470633 3.827506 1.743727 2.531137 16 17 18 19 16 O 0.000000 17 O 2.446577 0.000000 18 H 3.136697 3.222031 0.000000 19 H 3.137291 3.222363 4.602814 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3224259 0.7400967 0.6792898 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8958211308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000160 0.000001 0.000660 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748338226550E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.21D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=6.83D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.18D-05 Max=3.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=8.08D-06 Max=1.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.60D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=4.08D-07 Max=5.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.04D-07 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=2.36D-08 Max=3.02D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=6.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003341483 0.000375549 0.007927570 2 6 0.003351682 -0.000356937 0.007937691 3 6 0.000944463 -0.000686676 -0.001169256 4 6 -0.000498531 0.000262091 -0.003625738 5 6 -0.000502438 -0.000267762 -0.003621260 6 6 0.000933507 0.000689674 -0.001169265 7 6 0.005666727 -0.000239353 0.012238667 8 6 0.005693875 0.000280445 0.012273164 9 1 -0.000046850 -0.000056274 -0.000273676 10 1 -0.000098256 -0.000006080 -0.000443193 11 1 -0.000098654 0.000004962 -0.000442315 12 1 -0.000048178 0.000056407 -0.000273608 13 1 -0.000036293 0.001392318 0.000903676 14 1 -0.000034675 -0.001390370 0.000907542 15 16 -0.010205529 -0.000020800 -0.019317675 16 8 -0.005034704 -0.000024463 -0.010534065 17 8 -0.004584528 -0.000017147 -0.005582997 18 1 0.000627224 -0.000337827 0.002130868 19 1 0.000629675 0.000342243 0.002133871 ------------------------------------------------------------------- Cartesian Forces: Max 0.019317675 RMS 0.004641501 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000898 at pt 33 Maximum DWI gradient std dev = 0.002847822 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 = 0.24393 NET REACTION COORDINATE UP TO THIS POINT = 4.64130 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706997 0.711069 -0.577030 2 6 0 -0.707173 -0.711741 -0.576351 3 6 0 -1.820469 -1.412384 -0.115880 4 6 0 -2.910572 -0.698192 0.403516 5 6 0 -2.910376 0.699080 0.402858 6 6 0 -1.820071 1.412465 -0.117203 7 6 0 0.672428 1.260426 -0.751907 8 6 0 0.672177 -1.261471 -0.750645 9 1 0 -1.823317 -2.500366 -0.104350 10 1 0 -3.753952 -1.241187 0.828752 11 1 0 -3.753601 1.242720 0.827578 12 1 0 -1.822589 2.500459 -0.106687 13 1 0 0.992884 1.280648 -1.810528 14 1 0 0.992656 -1.282765 -1.809234 15 16 0 1.624130 -0.000032 0.176528 16 8 0 1.365496 0.000952 1.600314 17 8 0 3.017226 -0.000251 -0.202171 18 1 0 0.786161 2.297750 -0.409913 19 1 0 0.785771 -2.298452 -0.407612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422810 0.000000 3 C 2.441625 1.393687 0.000000 4 C 2.793426 2.411492 1.402914 0.000000 5 C 2.411474 2.793452 2.432132 1.397271 0.000000 6 C 1.393675 2.441641 2.824850 2.432121 1.402907 7 C 1.495054 2.413205 3.709849 4.243710 3.805927 8 C 2.413125 1.495054 2.576623 3.805977 4.243703 9 H 3.432625 2.160495 1.088046 2.165152 3.416930 10 H 3.882199 3.396688 2.158702 1.089477 2.158157 11 H 3.396671 3.882223 3.417117 2.158162 1.089477 12 H 2.160483 3.432633 3.912855 3.416926 2.165152 13 H 2.176127 2.895341 4.247259 4.904566 4.524681 14 H 2.895258 2.176117 3.286019 4.524730 4.904561 15 S 2.551013 2.551143 3.734368 4.593743 4.593662 16 O 3.088741 3.088974 3.884999 4.495096 4.494927 17 O 3.810030 3.810167 5.040324 5.999397 5.999299 18 H 2.185178 3.363745 4.543795 4.827335 4.108616 19 H 3.363670 2.185179 2.768161 4.108737 4.827377 6 7 8 9 10 6 C 0.000000 7 C 2.576531 0.000000 8 C 3.709781 2.521897 0.000000 9 H 3.912853 4.559783 2.860078 0.000000 10 H 3.417104 5.324414 4.699524 2.486677 0.000000 11 H 2.158695 4.699448 5.324403 4.313372 2.483907 12 H 1.088047 2.859913 4.559677 5.000825 4.313366 13 H 3.285946 1.106246 2.772828 5.013790 5.988147 14 H 4.247195 2.772780 1.106242 3.509827 5.430561 15 S 3.734159 1.832070 1.832237 4.267956 5.557844 16 O 3.884594 2.756730 2.757066 4.396703 5.324187 17 O 5.040082 2.718381 2.718594 5.448945 6.960717 18 H 2.768005 1.098151 3.577309 5.470343 5.888208 19 H 4.543750 3.577289 1.098138 2.634403 4.822395 11 12 13 14 15 11 H 0.000000 12 H 2.486678 0.000000 13 H 5.430484 3.509687 0.000000 14 H 5.988139 5.013687 2.563414 0.000000 15 S 5.557723 4.267615 2.446836 2.446919 0.000000 16 O 5.323933 4.396052 3.662009 3.662233 1.447086 17 O 6.960564 5.448530 2.885390 2.885546 1.443651 18 H 4.822230 2.634124 1.743260 3.849783 2.515135 19 H 5.888251 5.470251 3.849809 1.743262 2.515313 16 17 18 19 16 O 0.000000 17 O 2.444824 0.000000 18 H 3.106754 3.209613 0.000000 19 H 3.107267 3.209879 4.596203 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3367289 0.7426742 0.6798740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2039430083 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.000082 0.000001 0.000669 Rot= 1.000000 0.000000 0.000100 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769228217063E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.18D-03 Max=3.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=6.64D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.77D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.10D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.75D-06 Max=9.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.01D-07 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.28D-08 Max=2.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.67D-09 Max=6.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002990334 0.000309450 0.007175619 2 6 0.002999415 -0.000291518 0.007184839 3 6 0.000796417 -0.000569695 -0.000724687 4 6 -0.000594359 0.000162870 -0.003636354 5 6 -0.000598446 -0.000168968 -0.003632160 6 6 0.000785196 0.000573117 -0.000725521 7 6 0.003555287 0.001686974 0.009816202 8 6 0.003574530 -0.001656042 0.009845154 9 1 -0.000041554 -0.000045127 -0.000244305 10 1 -0.000140622 0.000004322 -0.000494731 11 1 -0.000141057 -0.000005542 -0.000493842 12 1 -0.000043016 0.000045274 -0.000244358 13 1 -0.000073663 0.001348296 0.000804141 14 1 -0.000072346 -0.001346947 0.000807630 15 16 -0.005743738 -0.000012374 -0.014602408 16 8 -0.004795922 -0.000021558 -0.008366875 17 8 -0.003179043 -0.000016176 -0.006165616 18 1 0.000360457 -0.000194418 0.001847282 19 1 0.000362129 0.000198062 0.001849991 ------------------------------------------------------------------- Cartesian Forces: Max 0.014602408 RMS 0.003689191 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000437 at pt 33 Maximum DWI gradient std dev = 0.003455319 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 = 0.24383 NET REACTION COORDINATE UP TO THIS POINT = 4.88513 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702807 0.711459 -0.566824 2 6 0 -0.702970 -0.712105 -0.566132 3 6 0 -1.819406 -1.413158 -0.116670 4 6 0 -2.911618 -0.697981 0.398051 5 6 0 -2.911428 0.698859 0.397399 6 6 0 -1.819023 1.413244 -0.117994 7 6 0 0.676579 1.263788 -0.738504 8 6 0 0.676352 -1.264793 -0.737203 9 1 0 -1.824025 -2.501134 -0.108324 10 1 0 -3.756882 -1.241064 0.819510 11 1 0 -3.756538 1.242574 0.818351 12 1 0 -1.823323 2.501230 -0.110663 13 1 0 0.991536 1.304114 -1.798330 14 1 0 0.991329 -1.306214 -1.796979 15 16 0 1.621884 -0.000037 0.169370 16 8 0 1.360374 0.000929 1.591953 17 8 0 3.014335 -0.000269 -0.209372 18 1 0 0.790744 2.296103 -0.378914 19 1 0 0.790378 -2.296747 -0.376567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423564 0.000000 3 C 2.442013 1.392810 0.000000 4 C 2.792194 2.409973 1.403333 0.000000 5 C 2.409957 2.792221 2.432570 1.396840 0.000000 6 C 1.392799 2.442030 2.826402 2.432557 1.403326 7 C 1.495743 2.415993 3.712501 4.244462 3.805682 8 C 2.415922 1.495747 2.576020 3.805733 4.244457 9 H 3.433381 2.160319 1.088018 2.165788 3.417332 10 H 3.880933 3.395022 2.158671 1.089513 2.157840 11 H 3.395006 3.880959 3.417552 2.157845 1.089513 12 H 2.160306 3.433390 3.914395 3.417327 2.165789 13 H 2.176843 2.907714 4.255930 4.905821 4.518925 14 H 2.907642 2.176833 3.276447 4.518971 4.905826 15 S 2.540156 2.540266 3.731113 4.592609 4.592534 16 O 3.069509 3.069713 3.876858 4.490411 4.490251 17 O 3.801509 3.801625 5.036854 5.997724 5.997635 18 H 2.185658 3.363859 4.543156 4.824489 4.106084 19 H 3.363793 2.185661 2.767535 4.106198 4.824526 6 7 8 9 10 6 C 0.000000 7 C 2.575928 0.000000 8 C 3.712439 2.528582 0.000000 9 H 3.914394 4.563419 2.859355 0.000000 10 H 3.417537 5.325155 4.698668 2.486883 0.000000 11 H 2.158665 4.698593 5.325144 4.313779 2.483639 12 H 1.088020 2.859189 4.563317 5.002365 4.313773 13 H 3.276383 1.106370 2.797251 5.026272 5.989865 14 H 4.255881 2.797204 1.106369 3.493653 5.421786 15 S 3.730922 1.820738 1.820855 4.266953 5.558232 16 O 3.876483 2.737411 2.737683 4.392227 5.322172 17 O 5.036638 2.709783 2.709944 5.447409 6.960428 18 H 2.767382 1.099096 3.580703 5.470257 5.884613 19 H 4.543112 3.580692 1.099085 2.636063 4.818987 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.421717 3.493528 0.000000 14 H 5.989868 5.026188 2.610328 0.000000 15 S 5.558118 4.266639 2.443356 2.443404 0.000000 16 O 5.321929 4.391621 3.650802 3.650983 1.446421 17 O 6.960288 5.447034 2.884080 2.884189 1.443041 18 H 4.818832 2.635789 1.743302 3.876574 2.502731 19 H 5.884647 5.470167 3.876606 1.743304 2.502863 16 17 18 19 16 O 0.000000 17 O 2.445478 0.000000 18 H 3.078412 3.201004 0.000000 19 H 3.078844 3.201211 4.592850 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3488332 0.7449901 0.6801040 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4543942595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000017 0.000001 0.000655 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786630594699E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.15D-03 Max=3.62D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.44D-04 Max=6.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.74D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.04D-05 Max=4.09D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.55D-06 Max=9.18D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.49D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.88D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.22D-08 Max=2.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.44D-09 Max=6.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002531815 0.000242873 0.006330513 2 6 0.002539279 -0.000226304 0.006338128 3 6 0.000616368 -0.000435720 -0.000345634 4 6 -0.000779341 0.000099677 -0.003579651 5 6 -0.000783345 -0.000105993 -0.003576108 6 6 0.000605619 0.000439241 -0.000347211 7 6 0.002081263 0.002698425 0.007902627 8 6 0.002093488 -0.002676238 0.007925325 9 1 -0.000034306 -0.000032718 -0.000196184 10 1 -0.000177210 0.000010224 -0.000527949 11 1 -0.000177660 -0.000011479 -0.000527143 12 1 -0.000035813 0.000032873 -0.000196365 13 1 -0.000112857 0.001249921 0.000709638 14 1 -0.000111944 -0.001249158 0.000712650 15 16 -0.002410270 -0.000005568 -0.010871318 16 8 -0.004180594 -0.000018380 -0.006435635 17 8 -0.001995690 -0.000014657 -0.006451218 18 1 0.000165108 -0.000109872 0.001566594 19 1 0.000166089 0.000112853 0.001568941 ------------------------------------------------------------------- Cartesian Forces: Max 0.010871318 RMS 0.002985925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000107 at pt 32 Maximum DWI gradient std dev = 0.004202984 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 = 0.24389 NET REACTION COORDINATE UP TO THIS POINT = 5.12903 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698711 0.711805 -0.556280 2 6 0 -0.698863 -0.712423 -0.555576 3 6 0 -1.818493 -1.413837 -0.117004 4 6 0 -2.913241 -0.697818 0.391733 5 6 0 -2.913058 0.698686 0.391087 6 6 0 -1.818129 1.413930 -0.118331 7 6 0 0.679377 1.268822 -0.725619 8 6 0 0.679166 -1.269793 -0.724283 9 1 0 -1.824703 -2.501799 -0.111858 10 1 0 -3.761081 -1.240861 0.808117 11 1 0 -3.760746 1.242345 0.806973 12 1 0 -1.824033 2.501898 -0.114202 13 1 0 0.989286 1.329261 -1.785857 14 1 0 0.989095 -1.331352 -1.784451 15 16 0 1.621077 -0.000039 0.163074 16 8 0 1.355374 0.000906 1.584415 17 8 0 3.012295 -0.000287 -0.218069 18 1 0 0.792905 2.295599 -0.347874 19 1 0 0.792554 -2.296187 -0.345479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424227 0.000000 3 C 2.442382 1.392085 0.000000 4 C 2.791041 2.408543 1.403556 0.000000 5 C 2.408528 2.791067 2.432896 1.396504 0.000000 6 C 1.392076 2.442399 2.827767 2.432882 1.403549 7 C 1.496018 2.419461 3.715700 4.245357 3.804954 8 C 2.419401 1.496024 2.574459 3.805001 4.245354 9 H 3.434038 2.160155 1.087991 2.166302 3.417685 10 H 3.879766 3.393535 2.158568 1.089542 2.157521 11 H 3.393522 3.879792 3.417804 2.157527 1.089542 12 H 2.160143 3.434047 3.915741 3.417679 2.166303 13 H 2.177716 2.920943 4.265358 4.907206 4.512760 14 H 2.920888 2.177708 3.266456 4.512801 4.907221 15 S 2.530930 2.531022 3.729331 4.593389 4.593320 16 O 3.050773 3.050949 3.869077 4.486846 4.486697 17 O 3.793814 3.793908 5.034367 5.997532 5.997453 18 H 2.185579 3.364031 4.542314 4.821108 4.102482 19 H 3.363974 2.185584 2.765558 4.102582 4.821136 6 7 8 9 10 6 C 0.000000 7 C 2.574372 0.000000 8 C 3.715646 2.538616 0.000000 9 H 3.915739 4.567789 2.856967 0.000000 10 H 3.417789 5.326210 4.697326 2.487142 0.000000 11 H 2.158562 4.697258 5.326200 4.314061 2.483206 12 H 1.087993 2.856811 4.567698 5.003698 4.314055 13 H 3.266403 1.106256 2.824570 5.039626 5.991678 14 H 4.265330 2.824528 1.106256 3.476345 5.412372 15 S 3.729160 1.812894 1.812974 4.267059 5.560876 16 O 3.868734 2.720448 2.720665 4.387912 5.321911 17 O 5.034178 2.703840 2.703958 5.446594 6.962090 18 H 2.765417 1.099933 3.587010 5.470156 5.880616 19 H 4.542271 3.587005 1.099925 2.635695 4.814570 11 12 13 14 15 11 H 0.000000 12 H 2.487146 0.000000 13 H 5.412313 3.476244 0.000000 14 H 5.991693 5.039567 2.660614 0.000000 15 S 5.560768 4.266774 2.442239 2.442263 0.000000 16 O 5.321680 4.387356 3.641055 3.641199 1.445963 17 O 6.961963 5.446264 2.884133 2.884202 1.442483 18 H 4.814432 2.635437 1.743609 3.906024 2.493370 19 H 5.880637 5.470068 3.906056 1.743611 2.493466 16 17 18 19 16 O 0.000000 17 O 2.448333 0.000000 18 H 3.052168 3.195878 0.000000 19 H 3.052523 3.196035 4.591787 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3590198 0.7469120 0.6799520 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6453431259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000114 0.000000 0.000627 Rot= 1.000000 0.000000 0.000120 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.801339781271E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.13D-03 Max=3.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.37D-04 Max=6.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.73D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=4.01D-05 Max=4.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.64D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=9.75D-08 Max=1.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.19D-08 Max=2.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.37D-09 Max=5.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002036033 0.000183517 0.005478765 2 6 0.002041721 -0.000168784 0.005484468 3 6 0.000411662 -0.000304584 -0.000051982 4 6 -0.001016960 0.000061352 -0.003476747 5 6 -0.001020645 -0.000067637 -0.003474150 6 6 0.000402012 0.000307896 -0.000054098 7 6 0.001171701 0.002935631 0.006480970 8 6 0.001178687 -0.002919815 0.006497903 9 1 -0.000026985 -0.000021523 -0.000136938 10 1 -0.000204554 0.000012354 -0.000541107 11 1 -0.000204998 -0.000013572 -0.000540462 12 1 -0.000028427 0.000021678 -0.000137224 13 1 -0.000137402 0.001105255 0.000626837 14 1 -0.000136867 -0.001104916 0.000629362 15 16 -0.000197724 -0.000001360 -0.008099228 16 8 -0.003239854 -0.000015198 -0.004860228 17 8 -0.001123674 -0.000012758 -0.006447393 18 1 0.000047904 -0.000073639 0.001309657 19 1 0.000048370 0.000076102 0.001311597 ------------------------------------------------------------------- Cartesian Forces: Max 0.008099228 RMS 0.002475799 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 73 Maximum DWI gradient std dev = 0.005023298 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 = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 5.37306 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694935 0.712098 -0.545642 2 6 0 -0.695077 -0.712687 -0.544929 3 6 0 -1.817861 -1.414380 -0.116877 4 6 0 -2.915659 -0.697688 0.384568 5 6 0 -2.915483 0.698543 0.383926 6 6 0 -1.817515 1.414479 -0.118209 7 6 0 0.681190 1.274653 -0.713088 8 6 0 0.680990 -1.275595 -0.711721 9 1 0 -1.825335 -2.502321 -0.114495 10 1 0 -3.766634 -1.240637 0.794688 11 1 0 -3.766310 1.242091 0.793558 12 1 0 -1.824700 2.502424 -0.116848 13 1 0 0.986267 1.354804 -1.773160 14 1 0 0.986088 -1.356892 -1.771701 15 16 0 1.621505 -0.000039 0.157563 16 8 0 1.351186 0.000885 1.577779 17 8 0 3.011028 -0.000306 -0.228072 18 1 0 0.793355 2.295600 -0.317410 19 1 0 0.793011 -2.296134 -0.314969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424785 0.000000 3 C 2.442685 1.391490 0.000000 4 C 2.790054 2.407316 1.403658 0.000000 5 C 2.407304 2.790079 2.433109 1.396231 0.000000 6 C 1.391483 2.442702 2.828859 2.433096 1.403651 7 C 1.496070 2.423202 3.719088 4.246445 3.804129 8 C 2.423154 1.496077 2.572422 3.804170 4.246443 9 H 3.434556 2.159988 1.087969 2.166695 3.417949 10 H 3.878787 3.392310 2.158438 1.089564 2.157221 11 H 3.392299 3.878811 3.417921 2.157226 1.089564 12 H 2.159977 3.434566 3.916810 3.417942 2.166696 13 H 2.178603 2.934278 4.274902 4.908517 4.506368 14 H 2.934242 2.178597 3.256359 4.506404 4.908543 15 S 2.523397 2.523473 3.728929 4.596097 4.596033 16 O 3.033373 3.033524 3.862343 4.485278 4.485140 17 O 3.787154 3.787229 5.032906 5.998941 5.998872 18 H 2.185081 3.364072 4.541213 4.817606 4.098530 19 H 3.364024 2.185085 2.762858 4.098611 4.817621 6 7 8 9 10 6 C 0.000000 7 C 2.572345 0.000000 8 C 3.719043 2.550249 0.000000 9 H 3.916809 4.572364 2.853629 0.000000 10 H 3.417906 5.327589 4.695940 2.487389 0.000000 11 H 2.158434 4.695881 5.327578 4.314228 2.482728 12 H 1.087970 2.853491 4.572285 5.004746 4.314222 13 H 3.256320 1.106005 2.852866 5.053087 5.993349 14 H 4.274895 2.852832 1.106007 3.458676 5.402614 15 S 3.728777 1.807503 1.807558 4.268037 5.565704 16 O 3.862032 2.705449 2.705620 4.384076 5.324161 17 O 5.032745 2.699798 2.699881 5.446411 6.965714 18 H 2.762734 1.100670 3.594655 5.469804 5.876669 19 H 4.541169 3.594652 1.100664 2.634092 4.809967 11 12 13 14 15 11 H 0.000000 12 H 2.487394 0.000000 13 H 5.402568 3.458604 0.000000 14 H 5.993376 5.053058 2.711696 0.000000 15 S 5.565603 4.267781 2.442707 2.442717 0.000000 16 O 5.323942 4.383573 3.632500 3.632613 1.445714 17 O 6.965601 5.446127 2.885008 2.885048 1.442043 18 H 4.809852 2.633859 1.743995 3.936090 2.486240 19 H 5.876673 5.469719 3.936117 1.743997 2.486311 16 17 18 19 16 O 0.000000 17 O 2.452790 0.000000 18 H 3.027975 3.193311 0.000000 19 H 3.028259 3.193428 4.591735 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3679432 0.7483566 0.6794219 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7840164444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000195 0.000000 0.000596 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.813885787471E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=3.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.31D-04 Max=6.54D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.99D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 44 RMS=9.63D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.16D-08 Max=2.61D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.32D-09 Max=5.59D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001558940 0.000136568 0.004691119 2 6 0.001563011 -0.000123870 0.004695058 3 6 0.000198294 -0.000190185 0.000153782 4 6 -0.001260644 0.000038547 -0.003349982 5 6 -0.001263874 -0.000044574 -0.003348442 6 6 0.000190109 0.000193095 0.000151380 7 6 0.000650977 0.002694403 0.005422675 8 6 0.000654569 -0.002682767 0.005434880 9 1 -0.000021810 -0.000012781 -0.000077334 10 1 -0.000221778 0.000012159 -0.000537636 11 1 -0.000222200 -0.000013283 -0.000537199 12 1 -0.000023102 0.000012931 -0.000077686 13 1 -0.000144960 0.000935979 0.000554411 14 1 -0.000144704 -0.000935849 0.000556477 15 16 0.001136909 0.000000486 -0.006067487 16 8 -0.002081611 -0.000012207 -0.003614789 17 8 -0.000550836 -0.000010706 -0.006220008 18 1 -0.000008717 -0.000065849 0.001084633 19 1 -0.000008573 0.000067904 0.001086147 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220008 RMS 0.002090056 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000101 at pt 70 Maximum DWI gradient std dev = 0.005774711 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 5.61717 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691636 0.712341 -0.535034 2 6 0 -0.691770 -0.712901 -0.534312 3 6 0 -1.817631 -1.414769 -0.116331 4 6 0 -2.919043 -0.697578 0.376531 5 6 0 -2.918874 0.698419 0.375892 6 6 0 -1.817304 1.414874 -0.117669 7 6 0 0.682334 1.280567 -0.700755 8 6 0 0.682139 -1.281483 -0.699363 9 1 0 -1.825965 -2.502691 -0.115954 10 1 0 -3.773577 -1.240438 0.779345 11 1 0 -3.773264 1.241861 0.778223 12 1 0 -1.825365 2.502800 -0.118317 13 1 0 0.982688 1.379635 -1.760263 14 1 0 0.982515 -1.381723 -1.758757 15 16 0 1.622933 -0.000039 0.152747 16 8 0 1.348535 0.000865 1.572082 17 8 0 3.010375 -0.000323 -0.239184 18 1 0 0.792822 2.295591 -0.287924 19 1 0 0.792480 -2.296075 -0.285441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425242 0.000000 3 C 2.442902 1.391004 0.000000 4 C 2.789294 2.406370 1.403703 0.000000 5 C 2.406360 2.789317 2.433224 1.395997 0.000000 6 C 1.390998 2.442918 2.829643 2.433211 1.403698 7 C 1.496040 2.426886 3.722393 4.247766 3.803520 8 C 2.426849 1.496046 2.570320 3.803552 4.247762 9 H 3.434933 2.159808 1.087955 2.166978 3.418109 10 H 3.878053 3.391390 2.158321 1.089580 2.156955 11 H 3.391382 3.878074 3.417954 2.156960 1.089579 12 H 2.159800 3.434941 3.917576 3.418102 2.166979 13 H 2.179410 2.947112 4.284039 4.909603 4.499934 14 H 2.947097 2.179407 3.246455 4.499962 4.909638 15 S 2.517490 2.517553 3.729792 4.600672 4.600614 16 O 3.018018 3.018145 3.857378 4.486578 4.486450 17 O 3.781574 3.781632 5.032434 6.001938 6.001879 18 H 2.184344 3.363888 4.539899 4.814406 4.094912 19 H 3.363846 2.184347 2.760068 4.094972 4.814405 6 7 8 9 10 6 C 0.000000 7 C 2.570256 0.000000 8 C 3.722356 2.562051 0.000000 9 H 3.917575 4.576745 2.849966 0.000000 10 H 3.417941 5.329287 4.694855 2.487576 0.000000 11 H 2.158318 4.694808 5.329273 4.314302 2.482300 12 H 1.087955 2.849849 4.576679 5.005492 4.314297 13 H 3.246431 1.105706 2.880519 5.066038 5.994701 14 H 4.284053 2.880497 1.105707 3.441356 5.392803 15 S 3.729656 1.803647 1.803686 4.269704 5.572570 16 O 3.857100 2.692071 2.692204 4.381177 5.329662 17 O 5.032300 2.696944 2.697001 5.446762 6.971176 18 H 2.759965 1.101322 3.602359 5.469107 5.873207 19 H 4.539853 3.602358 1.101318 2.632047 4.805935 11 12 13 14 15 11 H 0.000000 12 H 2.487582 0.000000 13 H 5.392771 3.441315 0.000000 14 H 5.994739 5.066038 2.761357 0.000000 15 S 5.572475 4.269477 2.443976 2.443979 0.000000 16 O 5.329457 4.380727 3.624827 3.624914 1.445616 17 O 6.971076 5.446523 2.886084 2.886102 1.441737 18 H 4.805847 2.631844 1.744364 3.965093 2.480563 19 H 5.873193 5.469025 3.965113 1.744366 2.480614 16 17 18 19 16 O 0.000000 17 O 2.458129 0.000000 18 H 3.005696 3.192356 0.000000 19 H 3.005915 3.192440 4.591667 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3762053 0.7492697 0.6785253 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8783704629 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000257 0.000000 0.000565 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.824638809342E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=3.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.26D-04 Max=6.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.71D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.98D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.43D-06 Max=8.78D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.75D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.49D-08 Max=1.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.13D-08 Max=2.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.28D-09 Max=5.37D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001133881 0.000102154 0.004007961 2 6 0.001136661 -0.000091487 0.004010522 3 6 -0.000007206 -0.000099320 0.000279953 4 6 -0.001471004 0.000024679 -0.003214558 5 6 -0.001473751 -0.000030268 -0.003214008 6 6 -0.000013846 0.000101759 0.000277480 7 6 0.000351676 0.002246882 0.004599468 8 6 0.000353305 -0.002237927 0.004608004 9 1 -0.000020309 -0.000006470 -0.000026797 10 1 -0.000229824 0.000011056 -0.000523278 11 1 -0.000230213 -0.000012052 -0.000523052 12 1 -0.000021402 0.000006613 -0.000027174 13 1 -0.000141143 0.000764764 0.000488278 14 1 -0.000141063 -0.000764675 0.000489918 15 16 0.001875670 0.000000835 -0.004546396 16 8 -0.000830520 -0.000009525 -0.002615789 17 8 -0.000211803 -0.000008716 -0.005854472 18 1 -0.000029543 -0.000068560 0.000891420 19 1 -0.000029567 0.000070259 0.000892517 ------------------------------------------------------------------- Cartesian Forces: Max 0.005854472 RMS 0.001789841 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000103 at pt 46 Maximum DWI gradient std dev = 0.006346695 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24410 NET REACTION COORDINATE UP TO THIS POINT = 5.86127 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688923 0.712540 -0.524522 2 6 0 -0.689050 -0.713073 -0.523795 3 6 0 -1.817911 -1.415007 -0.115447 4 6 0 -2.923479 -0.697480 0.367618 5 6 0 -2.923317 0.698305 0.366979 6 6 0 -1.817601 1.415118 -0.116792 7 6 0 0.682991 1.286084 -0.688589 8 6 0 0.682799 -1.286978 -0.687177 9 1 0 -1.826698 -2.502921 -0.116182 10 1 0 -3.781871 -1.240292 0.762237 11 1 0 -3.781570 1.241684 0.761119 12 1 0 -1.826131 2.503034 -0.118558 13 1 0 0.978714 1.402854 -1.747293 14 1 0 0.978543 -1.404941 -1.745744 15 16 0 1.625150 -0.000038 0.148593 16 8 0 1.348119 0.000847 1.567408 17 8 0 3.010157 -0.000340 -0.251192 18 1 0 0.791817 2.295293 -0.259834 19 1 0 0.791472 -2.295729 -0.257316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425613 0.000000 3 C 2.443033 1.390606 0.000000 4 C 2.788783 2.405729 1.403737 0.000000 5 C 2.405722 2.788802 2.433258 1.395785 0.000000 6 C 1.390602 2.443046 2.830125 2.433247 1.403733 7 C 1.496000 2.430284 3.725438 4.249320 3.803310 8 C 2.430257 1.496005 2.568427 3.803333 4.249314 9 H 3.435180 2.159617 1.087950 2.167166 3.418167 10 H 3.877580 3.390778 2.158238 1.089589 2.156733 11 H 3.390772 3.877597 3.417942 2.156738 1.089589 12 H 2.159611 3.435187 3.918050 3.418162 2.167167 13 H 2.180071 2.958974 4.292361 4.910331 4.493593 14 H 2.958978 2.180070 3.236993 4.493615 4.910372 15 S 2.513122 2.513174 3.731826 4.606997 4.606944 16 O 3.005364 3.005473 3.854917 4.491515 4.491397 17 O 3.777049 3.777093 5.032887 6.006411 6.006360 18 H 2.183519 3.363466 4.538485 4.811840 4.092125 19 H 3.363428 2.183520 2.757659 4.092164 4.811824 6 7 8 9 10 6 C 0.000000 7 C 2.568377 0.000000 8 C 3.725408 2.573062 0.000000 9 H 3.918050 4.580692 2.846424 0.000000 10 H 3.417931 5.331271 4.694279 2.487680 0.000000 11 H 2.158236 4.694244 5.331255 4.314307 2.481975 12 H 1.087951 2.846329 4.580638 5.005955 4.314302 13 H 3.236982 1.105414 2.906304 5.077984 5.995591 14 H 4.292393 2.906294 1.105415 3.424968 5.383179 15 S 3.731706 1.800735 1.800764 4.271976 5.581278 16 O 3.854669 2.680252 2.680354 4.379816 5.339056 17 O 5.032776 2.694793 2.694831 5.447596 6.978264 18 H 2.757577 1.101897 3.609317 5.468099 5.870571 19 H 4.538436 3.609314 1.101894 2.630145 4.803010 11 12 13 14 15 11 H 0.000000 12 H 2.487686 0.000000 13 H 5.383160 3.424956 0.000000 14 H 5.995637 5.078011 2.807795 0.000000 15 S 5.581190 4.271777 2.445479 2.445478 0.000000 16 O 5.338866 4.379415 3.617917 3.617983 1.445608 17 O 6.978177 5.447399 2.886873 2.886875 1.441552 18 H 4.802948 2.629974 1.744681 3.991807 2.475843 19 H 5.870538 5.468019 3.991817 1.744682 2.475879 16 17 18 19 16 O 0.000000 17 O 2.463672 0.000000 18 H 2.985425 3.192340 0.000000 19 H 2.985588 3.192399 4.591022 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3841363 0.7496136 0.6772771 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9331094146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000306 0.000000 0.000526 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.833926632024E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.59D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.97D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.71D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.33D-08 Max=1.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 18 RMS=2.10D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=5.19D-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 0.000776186 0.000077224 0.003443700 2 6 0.000778033 -0.000068448 0.003445323 3 6 -0.000192154 -0.000033543 0.000339038 4 6 -0.001624285 0.000015492 -0.003078230 5 6 -0.001626586 -0.000020511 -0.003078474 6 6 -0.000197370 0.000035528 0.000336633 7 6 0.000163337 0.001768158 0.003934283 8 6 0.000163940 -0.001761008 0.003940028 9 1 -0.000022709 -0.000002042 0.000009304 10 1 -0.000230372 0.000009956 -0.000503213 11 1 -0.000230718 -0.000010834 -0.000503167 12 1 -0.000023592 0.000002178 0.000008933 13 1 -0.000132176 0.000608234 0.000425889 14 1 -0.000132191 -0.000608097 0.000427139 15 16 0.002240228 0.000000523 -0.003376222 16 8 0.000394307 -0.000007235 -0.001798624 17 8 -0.000036196 -0.000006948 -0.005430361 18 1 -0.000033797 -0.000070579 0.000728648 19 1 -0.000033884 0.000071951 0.000729373 ------------------------------------------------------------------- Cartesian Forces: Max 0.005430361 RMS 0.001561046 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000089 at pt 46 Maximum DWI gradient std dev = 0.006613001 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24404 NET REACTION COORDINATE UP TO THIS POINT = 6.10531 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686862 0.712699 -0.514178 2 6 0 -0.686984 -0.713206 -0.513447 3 6 0 -1.818768 -1.415114 -0.114346 4 6 0 -2.928926 -0.697389 0.357905 5 6 0 -2.928771 0.698200 0.357264 6 6 0 -1.818473 1.415231 -0.115699 7 6 0 0.683237 1.290928 -0.676687 8 6 0 0.683047 -1.291800 -0.675260 9 1 0 -1.827667 -2.503031 -0.115365 10 1 0 -3.791355 -1.240204 0.743629 11 1 0 -3.791066 1.241565 0.742511 12 1 0 -1.827130 2.503150 -0.117755 13 1 0 0.974457 1.423771 -1.734484 14 1 0 0.974286 -1.425855 -1.732899 15 16 0 1.627962 -0.000037 0.145111 16 8 0 1.350470 0.000832 1.563873 17 8 0 3.010202 -0.000355 -0.263841 18 1 0 0.790621 2.294633 -0.233615 19 1 0 0.790273 -2.295027 -0.231072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425905 0.000000 3 C 2.443085 1.390285 0.000000 4 C 2.788499 2.405370 1.403780 0.000000 5 C 2.405365 2.788514 2.433232 1.395589 0.000000 6 C 1.390281 2.443096 2.830346 2.433223 1.403777 7 C 1.495971 2.433250 3.728126 4.251059 3.803549 8 C 2.433231 1.495975 2.566887 3.803564 4.251051 9 H 3.435318 2.159421 1.087954 2.167279 3.418141 10 H 3.877343 3.390440 2.158197 1.089594 2.156557 11 H 3.390436 3.877356 3.417910 2.156560 1.089594 12 H 2.159416 3.435324 3.918274 3.418137 2.167280 13 H 2.180538 2.969509 4.299560 4.910581 4.487432 14 H 2.969529 2.180539 3.228155 4.487448 4.910626 15 S 2.510193 2.510237 3.734932 4.614847 4.614799 16 O 2.995959 2.996052 3.855567 4.500567 4.500459 17 O 3.773513 3.773546 5.034168 6.012127 6.012084 18 H 2.182703 3.362845 4.537110 4.810107 4.090430 19 H 3.362810 2.182701 2.755897 4.090450 4.810077 6 7 8 9 10 6 C 0.000000 7 C 2.566849 0.000000 8 C 3.728100 2.582728 0.000000 9 H 3.918273 4.584086 2.843281 0.000000 10 H 3.417900 5.333470 4.694271 2.487705 0.000000 11 H 2.158196 4.694247 5.333451 4.314266 2.481769 12 H 1.087955 2.843208 4.584042 5.006182 4.314262 13 H 3.228157 1.105165 2.929368 5.088538 5.995896 14 H 4.299606 2.929368 1.105166 3.409936 5.373918 15 S 3.734826 1.798458 1.798479 4.274833 5.591533 16 O 3.855345 2.670141 2.670218 4.380608 5.352694 17 O 5.034078 2.693069 2.693093 5.448891 6.986659 18 H 2.755835 1.102393 3.615125 5.466901 5.868951 19 H 4.537057 3.615121 1.102391 2.628738 4.801459 11 12 13 14 15 11 H 0.000000 12 H 2.487709 0.000000 13 H 5.373910 3.409950 0.000000 14 H 5.995946 5.088585 2.849626 0.000000 15 S 5.591452 4.274659 2.446871 2.446869 0.000000 16 O 5.352518 4.380252 3.611827 3.611876 1.445644 17 O 6.986585 5.448731 2.887072 2.887063 1.441468 18 H 4.801420 2.628598 1.744936 4.015422 2.471859 19 H 5.868903 5.466822 4.015424 1.744937 2.471885 16 17 18 19 16 O 0.000000 17 O 2.468856 0.000000 18 H 2.967477 3.192871 0.000000 19 H 2.967594 3.192911 4.589661 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3917986 0.7493803 0.6757082 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9507082417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000347 0.000000 0.000474 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.842075419546E-01 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 0.9976 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.20D-04 Max=6.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.70D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.95D-07 Max=6.61D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=9.13D-08 Max=1.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.08D-08 Max=2.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.23D-09 Max=5.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489347 0.000058499 0.002994759 2 6 0.000490567 -0.000051376 0.002995794 3 6 -0.000348464 0.000009319 0.000345549 4 6 -0.001713975 0.000008653 -0.002944510 5 6 -0.001715890 -0.000013069 -0.002945299 6 6 -0.000352487 -0.000007737 0.000343270 7 6 0.000030409 0.001344272 0.003395605 8 6 0.000030534 -0.001338419 0.003399263 9 1 -0.000028024 0.000001011 0.000030216 10 1 -0.000225391 0.000009210 -0.000480788 11 1 -0.000225687 -0.000009972 -0.000480872 12 1 -0.000028716 -0.000000884 0.000029865 13 1 -0.000121907 0.000475822 0.000367720 14 1 -0.000121966 -0.000475615 0.000368626 15 16 0.002381276 0.000000088 -0.002465252 16 8 0.001492753 -0.000005385 -0.001135359 17 8 0.000032260 -0.000005491 -0.005010810 18 1 -0.000032274 -0.000067773 0.000595900 19 1 -0.000032365 0.000068849 0.000596323 ------------------------------------------------------------------- Cartesian Forces: Max 0.005010810 RMS 0.001397009 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000069 at pt 46 Maximum DWI gradient std dev = 0.006461360 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24401 NET REACTION COORDINATE UP TO THIS POINT = 6.34931 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685465 0.712819 -0.504092 2 6 0 -0.685584 -0.713303 -0.503358 3 6 0 -1.820213 -1.415123 -0.113174 4 6 0 -2.935209 -0.697308 0.347569 5 6 0 -2.935060 0.698103 0.346925 6 6 0 -1.819931 1.415245 -0.114535 7 6 0 0.683106 1.294983 -0.665188 8 6 0 0.682916 -1.295836 -0.663750 9 1 0 -1.828989 -2.503053 -0.113855 10 1 0 -3.801732 -1.240168 0.723941 11 1 0 -3.801455 1.241499 0.722817 12 1 0 -1.828479 2.503176 -0.116259 13 1 0 0.970011 1.441990 -1.722094 14 1 0 0.969839 -1.444067 -1.720481 15 16 0 1.631182 -0.000038 0.142316 16 8 0 1.355788 0.000819 1.561535 17 8 0 3.010351 -0.000368 -0.276850 18 1 0 0.789359 2.293672 -0.209643 19 1 0 0.789007 -2.294028 -0.207082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426123 0.000000 3 C 2.443073 1.390028 0.000000 4 C 2.788392 2.405232 1.403837 0.000000 5 C 2.405229 2.788403 2.433167 1.395411 0.000000 6 C 1.390025 2.443081 2.830368 2.433159 1.403834 7 C 1.495946 2.435717 3.730416 4.252893 3.804178 8 C 2.435703 1.495949 2.565740 3.804186 4.252883 9 H 3.435369 2.159233 1.087965 2.167337 3.418056 10 H 3.877285 3.390313 2.158191 1.089594 2.156422 11 H 3.390310 3.877294 3.417871 2.156425 1.089594 12 H 2.159230 3.435374 3.918309 3.418053 2.167337 13 H 2.180785 2.978524 4.305470 4.910280 4.481494 14 H 2.978555 2.180787 3.220041 4.481504 4.910326 15 S 2.508558 2.508595 3.738967 4.623877 4.623833 16 O 2.990062 2.990143 3.859602 4.513728 4.513630 17 O 3.770853 3.770878 5.036137 6.018746 6.018710 18 H 2.181950 3.362087 4.535894 4.809246 4.089854 19 H 3.362055 2.181946 2.754873 4.089858 4.809205 6 7 8 9 10 6 C 0.000000 7 C 2.565712 0.000000 8 C 3.730394 2.590819 0.000000 9 H 3.918308 4.586901 2.840674 0.000000 10 H 3.417864 5.335770 4.694769 2.487668 0.000000 11 H 2.158190 4.694754 5.335750 4.314199 2.481667 12 H 1.087966 2.840618 4.586866 5.006229 4.314196 13 H 3.220053 1.104978 2.949272 5.097470 5.995548 14 H 4.305525 2.949280 1.104978 3.396489 5.365134 15 S 3.738874 1.796660 1.796676 4.278258 5.602925 16 O 3.859404 2.661889 2.661948 4.383961 5.370440 17 O 5.036063 2.691618 2.691632 5.450615 6.995939 18 H 2.754827 1.102811 3.619684 5.465665 5.868366 19 H 4.535839 3.619679 1.102810 2.627982 4.801282 11 12 13 14 15 11 H 0.000000 12 H 2.487672 0.000000 13 H 5.365136 3.396523 0.000000 14 H 5.995600 5.097533 2.886058 0.000000 15 S 5.602851 4.278106 2.447982 2.447981 0.000000 16 O 5.370278 4.383644 3.606663 3.606700 1.445692 17 O 6.995875 5.450486 2.886541 2.886525 1.441460 18 H 4.801263 2.627868 1.745138 4.035579 2.468531 19 H 5.868306 5.465588 4.035574 1.745139 2.468548 16 17 18 19 16 O 0.000000 17 O 2.473305 0.000000 18 H 2.952132 3.193735 0.000000 19 H 2.952215 3.193761 4.587701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3991053 0.7486100 0.6738745 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9341802948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000378 0.000000 0.000409 Rot= 1.000000 0.000000 0.000142 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.849393330446E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.96D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.47D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.94D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.90D-08 Max=1.57D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.05D-08 Max=1.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=4.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269322 0.000043834 0.002646174 2 6 0.000270156 -0.000038073 0.002646860 3 6 -0.000472340 0.000034041 0.000315481 4 6 -0.001747323 0.000003254 -0.002815522 5 6 -0.001748910 -0.000007106 -0.002816628 6 6 -0.000475424 -0.000032794 0.000313341 7 6 -0.000068841 0.001004571 0.002971789 8 6 -0.000068897 -0.000999682 0.002973930 9 1 -0.000034662 0.000002986 0.000038625 10 1 -0.000216977 0.000008729 -0.000457739 11 1 -0.000217225 -0.000009390 -0.000457901 12 1 -0.000035195 -0.000002874 0.000038299 13 1 -0.000112049 0.000370826 0.000316387 14 1 -0.000112121 -0.000370561 0.000317012 15 16 0.002396594 -0.000000241 -0.001761114 16 8 0.002398700 -0.000003978 -0.000616664 17 8 0.000034668 -0.000004370 -0.004637016 18 1 -0.000029702 -0.000061003 0.000492242 19 1 -0.000029773 0.000061831 0.000492445 ------------------------------------------------------------------- Cartesian Forces: Max 0.004637016 RMS 0.001287377 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 46 Maximum DWI gradient std dev = 0.005921777 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24403 NET REACTION COORDINATE UP TO THIS POINT = 6.59335 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684680 0.712903 -0.494340 2 6 0 -0.684796 -0.713367 -0.493604 3 6 0 -1.822190 -1.415067 -0.112069 4 6 0 -2.942072 -0.697236 0.336845 5 6 0 -2.941929 0.698018 0.336197 6 6 0 -1.821919 1.415194 -0.113438 7 6 0 0.682639 1.298267 -0.654180 8 6 0 0.682448 -1.299102 -0.652736 9 1 0 -1.830719 -2.503014 -0.112044 10 1 0 -3.812634 -1.240168 0.703661 11 1 0 -3.812368 1.241473 0.702528 12 1 0 -1.830230 2.503142 -0.114463 13 1 0 0.965472 1.457500 -1.710288 14 1 0 0.965297 -1.459566 -1.708653 15 16 0 1.634639 -0.000038 0.140177 16 8 0 1.363884 0.000809 1.560329 17 8 0 3.010472 -0.000380 -0.289970 18 1 0 0.788071 2.292510 -0.188002 19 1 0 0.787716 -2.292834 -0.185434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426270 0.000000 3 C 2.443014 1.389826 0.000000 4 C 2.788401 2.405244 1.403902 0.000000 5 C 2.405241 2.788409 2.433081 1.395254 0.000000 6 C 1.389825 2.443020 2.830262 2.433076 1.403900 7 C 1.495914 2.437691 3.732323 4.254725 3.805080 8 C 2.437681 1.495916 2.564953 3.805083 4.254713 9 H 3.435356 2.159064 1.087980 2.167358 3.417939 10 H 3.877343 3.390329 2.158210 1.089591 2.156322 11 H 3.390327 3.877349 3.417833 2.156324 1.089590 12 H 2.159062 3.435360 3.918218 3.417936 2.167358 13 H 2.180815 2.986029 4.310105 4.909433 4.475789 14 H 2.986068 2.180818 3.212655 4.475795 4.909480 15 S 2.508015 2.508047 3.743742 4.633686 4.633646 16 O 2.987533 2.987604 3.866871 4.530500 4.530411 17 O 3.768910 3.768929 5.038612 6.025884 6.025854 18 H 2.181283 3.361254 4.534905 4.809159 4.090243 19 H 3.361224 2.181278 2.754536 4.090235 4.809110 6 7 8 9 10 6 C 0.000000 7 C 2.564933 0.000000 8 C 3.732305 2.597369 0.000000 9 H 3.918218 4.589184 2.838619 0.000000 10 H 3.417828 5.338058 4.695641 2.487597 0.000000 11 H 2.158210 4.695633 5.338036 4.314121 2.481641 12 H 1.087980 2.838578 4.589155 5.006156 4.314119 13 H 3.212673 1.104859 2.966036 5.104775 5.994569 14 H 4.310166 2.966050 1.104860 3.384620 5.356867 15 S 3.743661 1.795245 1.795256 4.282197 5.615000 16 O 3.866693 2.655473 2.655519 4.389926 5.391683 17 O 5.038553 2.690342 2.690348 5.452702 7.005651 18 H 2.754503 1.103158 3.623094 5.464510 5.868676 19 H 4.534848 3.623088 1.103157 2.627882 4.802272 11 12 13 14 15 11 H 0.000000 12 H 2.487600 0.000000 13 H 5.356875 3.384668 0.000000 14 H 5.994622 5.104847 2.917066 0.000000 15 S 5.614934 4.282064 2.448759 2.448757 0.000000 16 O 5.391535 4.389643 3.602445 3.602473 1.445732 17 O 7.005598 5.452598 2.885262 2.885242 1.441507 18 H 4.802266 2.627789 1.745298 4.052390 2.465797 19 H 5.868609 5.464436 4.052379 1.745299 2.465809 16 17 18 19 16 O 0.000000 17 O 2.476865 0.000000 18 H 2.939407 3.194810 0.000000 19 H 2.939465 3.194826 4.585345 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4059527 0.7473908 0.6718501 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8885568032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000400 0.000000 0.000341 Rot= 1.000000 0.000000 0.000141 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.856135494264E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.46D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.93D-07 Max=6.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.67D-08 Max=1.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=2.02D-08 Max=1.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.19D-09 Max=4.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107126 0.000032263 0.002377837 2 6 0.000107706 -0.000027580 0.002378322 3 6 -0.000563907 0.000046415 0.000264373 4 6 -0.001738481 -0.000000763 -0.002693041 5 6 -0.001739799 -0.000002599 -0.002694280 6 6 -0.000566291 -0.000045443 0.000262361 7 6 -0.000142222 0.000749158 0.002650786 8 6 -0.000142323 -0.000744977 0.002651886 9 1 -0.000041147 0.000004095 0.000038643 10 1 -0.000206939 0.000008310 -0.000435017 11 1 -0.000207140 -0.000008891 -0.000435219 12 1 -0.000041554 -0.000003998 0.000038337 13 1 -0.000103201 0.000291920 0.000274478 14 1 -0.000103273 -0.000291614 0.000274890 15 16 0.002347030 -0.000000422 -0.001225677 16 8 0.003089928 -0.000002966 -0.000231515 17 8 -0.000000036 -0.000003545 -0.004326623 18 1 -0.000027719 -0.000053079 0.000414705 19 1 -0.000027759 0.000053714 0.000414753 ------------------------------------------------------------------- Cartesian Forces: Max 0.004326623 RMS 0.001216770 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.005213199 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24411 NET REACTION COORDINATE UP TO THIS POINT = 6.83745 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684409 0.712954 -0.484960 2 6 0 -0.684523 -0.713401 -0.484222 3 6 0 -1.824605 -1.414975 -0.111127 4 6 0 -2.949264 -0.697175 0.325945 5 6 0 -2.949126 0.697944 0.325291 6 6 0 -1.824342 1.415105 -0.112504 7 6 0 0.681891 1.300886 -0.643653 8 6 0 0.681700 -1.301705 -0.642206 9 1 0 -1.832845 -2.502938 -0.110251 10 1 0 -3.823728 -1.240193 0.683211 11 1 0 -3.823473 1.241472 0.682068 12 1 0 -1.832375 2.503070 -0.112685 13 1 0 0.960926 1.470621 -1.699078 14 1 0 0.960749 -1.472674 -1.697428 15 16 0 1.638204 -0.000039 0.138616 16 8 0 1.374306 0.000801 1.560082 17 8 0 3.010470 -0.000390 -0.303048 18 1 0 0.786756 2.291233 -0.168462 19 1 0 0.786400 -2.291529 -0.165892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426356 0.000000 3 C 2.442925 1.389673 0.000000 4 C 2.788476 2.405345 1.403968 0.000000 5 C 2.405343 2.788482 2.432989 1.395119 0.000000 6 C 1.389671 2.442928 2.830080 2.432985 1.403967 7 C 1.495868 2.439233 3.733899 4.256483 3.806136 8 C 2.439227 1.495869 2.564456 3.806135 4.256470 9 H 3.435299 2.158921 1.087995 2.167357 3.417810 10 H 3.877465 3.390430 2.158244 1.089585 2.156249 11 H 3.390429 3.877469 3.417798 2.156251 1.089585 12 H 2.158919 3.435301 3.918053 3.417807 2.167357 13 H 2.180658 2.992212 4.313634 4.908120 4.470303 14 H 2.992255 2.180662 3.205912 4.470306 4.908166 15 S 2.508333 2.508361 3.749061 4.643915 4.643880 16 O 2.987920 2.987983 3.876904 4.550112 4.550030 17 O 3.767504 3.767518 5.041412 6.033206 6.033180 18 H 2.180701 3.360386 4.534144 4.809664 4.091353 19 H 3.360358 2.180696 2.754758 4.091338 4.809611 6 7 8 9 10 6 C 0.000000 7 C 2.564443 0.000000 8 C 3.733883 2.602591 0.000000 9 H 3.918053 4.591023 2.837054 0.000000 10 H 3.417794 5.340248 4.696743 2.487513 0.000000 11 H 2.158244 4.696740 5.340227 4.314043 2.481665 12 H 1.087995 2.837024 4.590999 5.006009 4.314042 13 H 3.205935 1.104805 2.980056 5.110646 5.993057 14 H 4.313697 2.980074 1.104805 3.374129 5.349085 15 S 3.748989 1.794125 1.794134 4.286563 5.627368 16 O 3.876744 2.650680 2.650716 4.398243 5.415582 17 O 5.041363 2.689166 2.689167 5.455055 7.015418 18 H 2.754735 1.103444 3.625558 5.463494 5.869657 19 H 4.534088 3.625552 1.103444 2.628352 4.804120 11 12 13 14 15 11 H 0.000000 12 H 2.487515 0.000000 13 H 5.349097 3.374185 0.000000 14 H 5.993110 5.110723 2.943295 0.000000 15 S 5.627308 4.286447 2.449218 2.449216 0.000000 16 O 5.415448 4.397988 3.599080 3.599101 1.445755 17 O 7.015373 5.454970 2.883297 2.883275 1.441591 18 H 4.804124 2.628276 1.745430 4.066325 2.463572 19 H 5.869587 5.463423 4.066312 1.745430 2.463579 16 17 18 19 16 O 0.000000 17 O 2.479575 0.000000 18 H 2.929019 3.196022 0.000000 19 H 2.929061 3.196032 4.582762 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4122958 0.7458332 0.6697078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.8202288198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000413 0.000000 0.000279 Rot= 1.000000 0.000000 0.000139 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.862483337820E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.69D-04 Max=1.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.44D-06 Max=8.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.53D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.92D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.43D-08 Max=1.49D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.99D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.17D-09 Max=4.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008571 0.000023164 0.002169590 2 6 -0.000008142 -0.000019293 0.002169962 3 6 -0.000626770 0.000051590 0.000205047 4 6 -0.001701652 -0.000003699 -0.002578481 5 6 -0.001702750 0.000000726 -0.002579757 6 6 -0.000628637 -0.000050838 0.000203159 7 6 -0.000194398 0.000565413 0.002414975 8 6 -0.000194482 -0.000561747 0.002415385 9 1 -0.000046577 0.000004590 0.000034045 10 1 -0.000196431 0.000007841 -0.000413273 11 1 -0.000196594 -0.000008355 -0.000413489 12 1 -0.000046891 -0.000004508 0.000033757 13 1 -0.000095476 0.000234985 0.000242737 14 1 -0.000095543 -0.000234659 0.000243003 15 16 0.002268027 -0.000000485 -0.000825845 16 8 0.003581591 -0.000002267 0.000040407 17 8 -0.000053408 -0.000002957 -0.004078352 18 1 -0.000026639 -0.000046193 0.000358591 19 1 -0.000026654 0.000046693 0.000358541 ------------------------------------------------------------------- Cartesian Forces: Max 0.004078352 RMS 0.001169763 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 35 Maximum DWI gradient std dev = 0.004575730 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24420 NET REACTION COORDINATE UP TO THIS POINT = 7.08165 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684542 0.712979 -0.475944 2 6 0 -0.684655 -0.713410 -0.475205 3 6 0 -1.827351 -1.414862 -0.110398 4 6 0 -2.956591 -0.697125 0.315013 5 6 0 -2.956458 0.697881 0.314353 6 6 0 -1.827096 1.414995 -0.111783 7 6 0 0.680924 1.302983 -0.633525 8 6 0 0.680733 -1.303786 -0.632077 9 1 0 -1.835315 -2.502841 -0.108672 10 1 0 -3.834778 -1.240231 0.662869 11 1 0 -3.834531 1.241487 0.661715 12 1 0 -1.834859 2.502977 -0.111120 13 1 0 0.956440 1.481847 -1.688366 14 1 0 0.956259 -1.483884 -1.686705 15 16 0 1.641792 -0.000040 0.137534 16 8 0 1.386529 0.000795 1.560578 17 8 0 3.010290 -0.000399 -0.316021 18 1 0 0.785401 2.289890 -0.150600 19 1 0 0.785044 -2.290163 -0.148033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426389 0.000000 3 C 2.442815 1.389559 0.000000 4 C 2.788587 2.405495 1.404031 0.000000 5 C 2.405494 2.788590 2.432896 1.395007 0.000000 6 C 1.389558 2.442817 2.829858 2.432893 1.404031 7 C 1.495806 2.440433 3.735210 4.258131 3.807252 8 C 2.440429 1.495807 2.564171 3.807249 4.258117 9 H 3.435210 2.158803 1.088009 2.167344 3.417680 10 H 3.877617 3.390580 2.158287 1.089578 2.156198 11 H 3.390579 3.877619 3.417765 2.156200 1.089578 12 H 2.158801 3.435211 3.917847 3.417678 2.167344 13 H 2.180354 2.997350 4.316295 4.906451 4.465003 14 H 2.997395 2.180358 3.199687 4.465005 4.906495 15 S 2.509299 2.509323 3.754750 4.654305 4.654273 16 O 2.990645 2.990702 3.889122 4.571785 4.571710 17 O 3.766465 3.766476 5.044379 6.040472 6.040450 18 H 2.180191 3.359501 4.533573 4.810568 4.092942 19 H 3.359474 2.180185 2.755391 4.092923 4.810514 6 7 8 9 10 6 C 0.000000 7 C 2.564162 0.000000 8 C 3.735196 2.606770 0.000000 9 H 3.917846 4.592519 2.835875 0.000000 10 H 3.417763 5.342298 4.697954 2.487431 0.000000 11 H 2.158287 4.697954 5.342277 4.313972 2.481718 12 H 1.088010 2.835853 4.592499 5.005819 4.313971 13 H 3.199712 1.104803 2.991908 5.115376 5.991143 14 H 4.316358 2.991927 1.104803 3.364722 5.341714 15 S 3.754686 1.793228 1.793235 4.291260 5.639759 16 O 3.888976 2.647198 2.647228 4.408499 5.441330 17 O 5.044339 2.688039 2.688037 5.457573 7.024982 18 H 2.755375 1.103684 3.627298 5.462617 5.871077 19 H 4.533518 3.627291 1.103684 2.629271 4.806525 11 12 13 14 15 11 H 0.000000 12 H 2.487432 0.000000 13 H 5.341728 3.364783 0.000000 14 H 5.991193 5.115454 2.965731 0.000000 15 S 5.639705 4.291157 2.449409 2.449408 0.000000 16 O 5.441207 4.408268 3.596405 3.596422 1.445757 17 O 7.024943 5.457504 2.880743 2.880719 1.441699 18 H 4.806535 2.629207 1.745541 4.078012 2.461749 19 H 5.871007 5.462550 4.077997 1.745541 2.461754 16 17 18 19 16 O 0.000000 17 O 2.481577 0.000000 18 H 2.920521 3.197330 0.000000 19 H 2.920551 3.197336 4.580054 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4181516 0.7440410 0.6675054 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7354642815 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000419 0.000000 0.000230 Rot= 1.000000 0.000000 0.000136 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.868549796124E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.17D-04 Max=6.62D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.95D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.42D-06 Max=8.81D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.91D-07 Max=5.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 43 RMS=8.20D-08 Max=1.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 16 RMS=1.95D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.14D-09 Max=4.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089065 0.000016130 0.002004770 2 6 -0.000088730 -0.000012858 0.002005069 3 6 -0.000666104 0.000053135 0.000146016 4 6 -0.001647885 -0.000005818 -0.002472473 5 6 -0.001648800 0.000003142 -0.002473718 6 6 -0.000667590 -0.000052549 0.000144241 7 6 -0.000229842 0.000437135 0.002244413 8 6 -0.000229894 -0.000433849 0.002244395 9 1 -0.000050618 0.000004722 0.000027504 10 1 -0.000185980 0.000007330 -0.000392956 11 1 -0.000186114 -0.000007791 -0.000393170 12 1 -0.000050864 -0.000004658 0.000027235 13 1 -0.000088745 0.000195058 0.000220006 14 1 -0.000088808 -0.000194724 0.000220176 15 16 0.002177868 -0.000000485 -0.000531427 16 8 0.003908554 -0.000001793 0.000223471 17 8 -0.000114746 -0.000002537 -0.003881143 18 1 -0.000026322 -0.000041144 0.000318850 19 1 -0.000026316 0.000041553 0.000318740 ------------------------------------------------------------------- Cartesian Forces: Max 0.003908554 RMS 0.001135004 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 47 Maximum DWI gradient std dev = 0.004112241 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24427 NET REACTION COORDINATE UP TO THIS POINT = 7.32592 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684978 0.712980 -0.467258 2 6 0 -0.685090 -0.713398 -0.466517 3 6 0 -1.830338 -1.414739 -0.109895 4 6 0 -2.963926 -0.697085 0.304128 5 6 0 -2.963796 0.697829 0.303463 6 6 0 -1.830089 1.414875 -0.111288 7 6 0 0.679796 1.304695 -0.623686 8 6 0 0.679604 -1.305484 -0.622239 9 1 0 -1.838060 -2.502732 -0.107397 10 1 0 -3.845642 -1.240278 0.642777 11 1 0 -3.845403 1.241511 0.641612 12 1 0 -1.837616 2.502871 -0.109859 13 1 0 0.952055 1.491680 -1.678005 14 1 0 0.951871 -1.493700 -1.676337 15 16 0 1.645357 -0.000040 0.136828 16 8 0 1.400085 0.000789 1.561612 17 8 0 3.009898 -0.000407 -0.328884 18 1 0 0.783990 2.288504 -0.133957 19 1 0 0.783634 -2.288756 -0.131397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426379 0.000000 3 C 2.442693 1.389479 0.000000 4 C 2.788713 2.405671 1.404089 0.000000 5 C 2.405671 2.788715 2.432805 1.394914 0.000000 6 C 1.389478 2.442694 2.829614 2.432803 1.404088 7 C 1.495729 2.441376 3.736318 4.259656 3.808366 8 C 2.441373 1.495729 2.564029 3.808362 4.259643 9 H 3.435099 2.158708 1.088023 2.167324 3.417555 10 H 3.877782 3.390756 2.158333 1.089571 2.156165 11 H 3.390755 3.877783 3.417736 2.156166 1.089571 12 H 2.158707 3.435100 3.917617 3.417554 2.167324 13 H 2.179945 3.001719 4.318327 4.904533 4.459854 14 H 3.001764 2.179949 3.193847 4.459855 4.904575 15 S 2.510733 2.510754 3.760678 4.664692 4.664663 16 O 2.995166 2.995217 3.902985 4.594876 4.594808 17 O 3.765657 3.765665 5.047393 6.047531 6.047513 18 H 2.179732 3.358602 4.533134 4.811708 4.094812 19 H 3.358578 2.179726 2.756305 4.094790 4.811655 6 7 8 9 10 6 C 0.000000 7 C 2.564023 0.000000 8 C 3.736306 2.610180 0.000000 9 H 3.917617 4.593762 2.834978 0.000000 10 H 3.417734 5.344193 4.699189 2.487356 0.000000 11 H 2.158333 4.699191 5.344174 4.313908 2.481790 12 H 1.088024 2.834961 4.593746 5.005604 4.313907 13 H 3.193873 1.104843 3.002166 5.119265 5.988950 14 H 4.318389 3.002185 1.104842 3.356103 5.334664 15 S 3.760621 1.792491 1.792496 4.296197 5.652012 16 O 3.902852 2.644714 2.644740 4.420271 5.468286 17 O 5.047360 2.686926 2.686922 5.460163 7.034190 18 H 2.756293 1.103889 3.628507 5.461849 5.872743 19 H 4.533082 3.628501 1.103889 2.630521 4.809246 11 12 13 14 15 11 H 0.000000 12 H 2.487357 0.000000 13 H 5.334679 3.356166 0.000000 14 H 5.988998 5.119343 2.985381 0.000000 15 S 5.651964 4.296105 2.449391 2.449389 0.000000 16 O 5.468174 4.420060 3.594246 3.594261 1.445742 17 O 7.034157 5.460106 2.877702 2.877678 1.441825 18 H 4.809260 2.630466 1.745639 4.088054 2.460226 19 H 5.872675 5.461786 4.088039 1.745640 2.460230 16 17 18 19 16 O 0.000000 17 O 2.483038 0.000000 18 H 2.913446 3.198715 0.000000 19 H 2.913470 3.198717 4.577261 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4235717 0.7420980 0.6652826 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6394696576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000419 0.000000 0.000195 Rot= 1.000000 0.000000 0.000133 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.874398871127E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.18D-04 Max=6.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.68D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.38D-06 Max=8.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.90D-07 Max=5.82D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.97D-08 Max=1.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.92D-08 Max=2.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.12D-09 Max=4.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143954 0.000010779 0.001871012 2 6 -0.000143683 -0.000007947 0.001871271 3 6 -0.000687193 0.000053067 0.000091902 4 6 -0.001584667 -0.000007366 -0.002374866 5 6 -0.001585442 0.000004918 -0.002376052 6 6 -0.000688400 -0.000052616 0.000090240 7 6 -0.000252727 0.000349302 0.002120983 8 6 -0.000252751 -0.000346295 0.002120712 9 1 -0.000053295 0.000004684 0.000020600 10 1 -0.000175789 0.000006825 -0.000374273 11 1 -0.000175899 -0.000007247 -0.000374475 12 1 -0.000053491 -0.000004632 0.000020349 13 1 -0.000082815 0.000167579 0.000204254 14 1 -0.000082872 -0.000167245 0.000204365 15 16 0.002085025 -0.000000443 -0.000316655 16 8 0.004109307 -0.000001476 0.000340450 17 8 -0.000178357 -0.000002238 -0.003721717 18 1 -0.000026506 -0.000037819 0.000291021 19 1 -0.000026489 0.000038168 0.000290880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004109307 RMS 0.001105782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000010 at pt 71 Maximum DWI gradient std dev = 0.003812045 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 7.57023 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.685638 0.712964 -0.458855 2 6 0 -0.685749 -0.713370 -0.458113 3 6 0 -1.833491 -1.414610 -0.109609 4 6 0 -2.971191 -0.697053 0.293324 5 6 0 -2.971064 0.697787 0.292654 6 6 0 -1.833247 1.414747 -0.111010 7 6 0 0.678549 1.306136 -0.614029 8 6 0 0.678357 -1.306912 -0.612583 9 1 0 -1.841012 -2.502616 -0.106452 10 1 0 -3.856247 -1.240329 0.622985 11 1 0 -3.856014 1.241542 0.621810 12 1 0 -1.840579 2.502757 -0.108927 13 1 0 0.947790 1.500551 -1.667851 14 1 0 0.947603 -1.502553 -1.666177 15 16 0 1.648874 -0.000041 0.136411 16 8 0 1.414607 0.000785 1.563017 17 8 0 3.009278 -0.000414 -0.341661 18 1 0 0.782511 2.287078 -0.118133 19 1 0 0.782156 -2.287311 -0.115580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426334 0.000000 3 C 2.442562 1.389426 0.000000 4 C 2.788848 2.405861 1.404139 0.000000 5 C 2.405861 2.788849 2.432716 1.394839 0.000000 6 C 1.389425 2.442563 2.829358 2.432715 1.404138 7 C 1.495640 2.442135 3.737278 4.261063 3.809440 8 C 2.442133 1.495640 2.563974 3.809436 4.261050 9 H 3.434972 2.158634 1.088036 2.167299 3.417437 10 H 3.877950 3.390947 2.158381 1.089564 2.156145 11 H 3.390946 3.877950 3.417707 2.156146 1.089564 12 H 2.158633 3.434972 3.917374 3.417437 2.167299 13 H 2.179462 3.005555 4.319931 4.902457 4.454821 14 H 3.005598 2.179465 3.188279 4.454821 4.902496 15 S 2.512501 2.512521 3.766749 4.674981 4.674954 16 O 3.001032 3.001080 3.918056 4.618909 4.618846 17 O 3.764976 3.764982 5.050367 6.054298 6.054282 18 H 2.179309 3.357687 4.532773 4.812963 4.096818 19 H 3.357664 2.179303 2.757399 4.096796 4.812912 6 7 8 9 10 6 C 0.000000 7 C 2.563970 0.000000 8 C 3.737267 2.613048 0.000000 9 H 3.917373 4.594825 2.834273 0.000000 10 H 3.417705 5.345939 4.700394 2.487291 0.000000 11 H 2.158381 4.700397 5.345921 4.313852 2.481872 12 H 1.088037 2.834260 4.594811 5.005374 4.313851 13 H 3.188305 1.104912 3.011317 5.122571 5.986579 14 H 4.319991 3.011336 1.104911 3.348021 5.327852 15 S 3.766697 1.791868 1.791872 4.301298 5.664046 16 O 3.917934 2.642963 2.642985 4.433193 5.495991 17 O 5.050340 2.685806 2.685801 5.462751 7.042966 18 H 2.757391 1.104069 3.629338 5.461152 5.874516 19 H 4.532724 3.629331 1.104069 2.632005 4.812113 11 12 13 14 15 11 H 0.000000 12 H 2.487292 0.000000 13 H 5.327867 3.348084 0.000000 14 H 5.986626 5.122646 3.003104 0.000000 15 S 5.664003 4.301217 2.449215 2.449214 0.000000 16 O 5.495889 4.433001 3.592454 3.592467 1.445713 17 O 7.042937 5.462705 2.874266 2.874242 1.441962 18 H 4.812128 2.631958 1.745729 4.096950 2.458920 19 H 5.874450 5.461092 4.096934 1.745729 2.458923 16 17 18 19 16 O 0.000000 17 O 2.484106 0.000000 18 H 2.907395 3.200168 0.000000 19 H 2.907415 3.200169 4.574389 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4286166 0.7400652 0.6630650 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5361812272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000417 0.000000 0.000173 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880065186891E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.19D-04 Max=6.65D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.94D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.34D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.89D-07 Max=5.66D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.74D-08 Max=1.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.89D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.09D-09 Max=4.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180623 0.000006762 0.001759632 2 6 -0.000180398 -0.000004257 0.001759862 3 6 -0.000694617 0.000052373 0.000044636 4 6 -0.001516804 -0.000008509 -0.002285020 5 6 -0.001517465 0.000006232 -0.002286129 6 6 -0.000695616 -0.000052022 0.000043086 7 6 -0.000266537 0.000289847 0.002030193 8 6 -0.000266541 -0.000287046 0.002029792 9 1 -0.000054790 0.000004576 0.000014151 10 1 -0.000165934 0.000006366 -0.000357215 11 1 -0.000166025 -0.000006755 -0.000357406 12 1 -0.000054949 -0.000004535 0.000013916 13 1 -0.000077529 0.000148888 0.000193486 14 1 -0.000077581 -0.000148561 0.000193563 15 16 0.001993062 -0.000000390 -0.000160861 16 8 0.004217486 -0.000001261 0.000409845 17 8 -0.000241252 -0.000002017 -0.003588496 18 1 -0.000026956 -0.000035810 0.000271561 19 1 -0.000026930 0.000036119 0.000271404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217486 RMS 0.001078695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 72 Maximum DWI gradient std dev = 0.003629261 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 7.81456 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686460 0.712933 -0.450691 2 6 0 -0.686570 -0.713328 -0.449948 3 6 0 -1.836754 -1.414477 -0.109520 4 6 0 -2.978341 -0.697028 0.282609 5 6 0 -2.978217 0.697751 0.281934 6 6 0 -1.836514 1.414616 -0.110928 7 6 0 0.677216 1.307393 -0.604467 8 6 0 0.677025 -1.308156 -0.603024 9 1 0 -1.844115 -2.502495 -0.105822 10 1 0 -3.866561 -1.240384 0.603494 11 1 0 -3.866334 1.241576 0.602308 12 1 0 -1.843690 2.502638 -0.108311 13 1 0 0.943655 1.508791 -1.657784 14 1 0 0.943465 -1.510776 -1.656106 15 16 0 1.652330 -0.000042 0.136215 16 8 0 1.429824 0.000781 1.564664 17 8 0 3.008423 -0.000421 -0.354379 18 1 0 0.780957 2.285608 -0.102810 19 1 0 0.780604 -2.285823 -0.100266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426262 0.000000 3 C 2.442427 1.389396 0.000000 4 C 2.788985 2.406059 1.404180 0.000000 5 C 2.406059 2.788986 2.432629 1.394779 0.000000 6 C 1.389396 2.442427 2.829093 2.432628 1.404180 7 C 1.495541 2.442766 3.738127 4.262359 3.810454 8 C 2.442765 1.495541 2.563968 3.810449 4.262348 9 H 3.434833 2.158576 1.088049 2.167270 3.417326 10 H 3.878117 3.391146 2.158429 1.089558 2.156136 11 H 3.391145 3.878117 3.417677 2.156137 1.089558 12 H 2.158575 3.434833 3.917121 3.417325 2.167270 13 H 2.178931 3.009039 4.321260 4.900288 4.449873 14 H 3.009080 2.178934 3.182894 4.449873 4.900325 15 S 2.514505 2.514522 3.772893 4.685119 4.685096 16 O 3.007903 3.007946 3.934003 4.643546 4.643489 17 O 3.764348 3.764352 5.053241 6.060723 6.060710 18 H 2.178908 3.356748 4.532448 4.814249 4.098867 19 H 3.356727 2.178903 2.758602 4.098845 4.814200 6 7 8 9 10 6 C 0.000000 7 C 2.563965 0.000000 8 C 3.738117 2.615549 0.000000 9 H 3.917121 4.595759 2.833690 0.000000 10 H 3.417676 5.347546 4.701537 2.487235 0.000000 11 H 2.158429 4.701541 5.347529 4.313802 2.481960 12 H 1.088049 2.833681 4.595747 5.005133 4.313801 13 H 3.182919 1.105002 3.019735 5.125491 5.984105 14 H 4.321316 3.019754 1.105001 3.340283 5.321208 15 S 3.772847 1.791325 1.791329 4.306505 5.675822 16 O 3.933892 2.641739 2.641759 4.446975 5.524131 17 O 5.053218 2.684669 2.684662 5.465279 7.051272 18 H 2.758596 1.104231 3.629897 5.460489 5.876300 19 H 4.532402 3.629891 1.104231 2.633653 4.815014 11 12 13 14 15 11 H 0.000000 12 H 2.487236 0.000000 13 H 5.321223 3.340343 0.000000 14 H 5.984149 5.125563 3.019567 0.000000 15 S 5.675783 4.306432 2.448924 2.448923 0.000000 16 O 5.524038 4.446800 3.590909 3.590920 1.445675 17 O 7.051247 5.465241 2.870514 2.870490 1.442106 18 H 4.815029 2.633611 1.745812 4.105078 2.457767 19 H 5.876239 5.460434 4.105063 1.745812 2.457768 16 17 18 19 16 O 0.000000 17 O 2.484895 0.000000 18 H 2.902057 3.201690 0.000000 19 H 2.902074 3.201689 4.571431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4333425 0.7379857 0.6608682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4284362006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000412 0.000000 0.000160 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.885567359421E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.21D-04 Max=6.67D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.67D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.30D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=5.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.52D-08 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.86D-08 Max=2.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.07D-09 Max=4.35D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000204491 0.000003771 0.001664648 2 6 -0.000204301 -0.000001509 0.001664856 3 6 -0.000692089 0.000051470 0.000004630 4 6 -0.001447244 -0.000009405 -0.002202027 5 6 -0.001447813 0.000007261 -0.002203060 6 6 -0.000692928 -0.000051200 0.000003191 7 6 -0.000273885 0.000249866 0.001961297 8 6 -0.000273874 -0.000247227 0.001960841 9 1 -0.000055329 0.000004457 0.000008484 10 1 -0.000156466 0.000005965 -0.000341682 11 1 -0.000156543 -0.000006329 -0.000341859 12 1 -0.000055461 -0.000004425 0.000008264 13 1 -0.000072760 0.000136215 0.000186113 14 1 -0.000072809 -0.000135897 0.000186171 15 16 0.001903469 -0.000000335 -0.000048274 16 8 0.004259472 -0.000001111 0.000445602 17 8 -0.000301951 -0.000001851 -0.003472641 18 1 -0.000027513 -0.000034738 0.000257804 19 1 -0.000027483 0.000035021 0.000257642 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259472 RMS 0.001052228 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 73 Maximum DWI gradient std dev = 0.003528294 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.05891 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.687401 0.712892 -0.442727 2 6 0 -0.687510 -0.713276 -0.441983 3 6 0 -1.840084 -1.414341 -0.109606 4 6 0 -2.985354 -0.697009 0.271978 5 6 0 -2.985232 0.697722 0.271298 6 6 0 -1.839848 1.414481 -0.111021 7 6 0 0.675821 1.308529 -0.594935 8 6 0 0.675630 -1.309279 -0.593494 9 1 0 -1.847322 -2.502370 -0.105480 10 1 0 -3.876575 -1.240439 0.584280 11 1 0 -3.876353 1.241613 0.583084 12 1 0 -1.846904 2.502514 -0.107980 13 1 0 0.939648 1.516645 -1.647714 14 1 0 0.939455 -1.518612 -1.646032 15 16 0 1.655722 -0.000042 0.136186 16 8 0 1.445542 0.000777 1.566457 17 8 0 3.007329 -0.000428 -0.367061 18 1 0 0.779326 2.284087 -0.087756 19 1 0 0.778974 -2.284285 -0.085221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426168 0.000000 3 C 2.442287 1.389386 0.000000 4 C 2.789124 2.406261 1.404213 0.000000 5 C 2.406261 2.789124 2.432543 1.394732 0.000000 6 C 1.389385 2.442288 2.828823 2.432542 1.404213 7 C 1.495435 2.443309 3.738896 4.263558 3.811398 8 C 2.443309 1.495435 2.563982 3.811393 4.263547 9 H 3.434684 2.158531 1.088060 2.167237 3.417220 10 H 3.878282 3.391349 2.158475 1.089552 2.156136 11 H 3.391349 3.878282 3.417646 2.156136 1.089552 12 H 2.158530 3.434685 3.916862 3.417219 2.167237 13 H 2.178371 3.012304 4.322425 4.898073 4.444988 14 H 3.012343 2.178374 3.177627 4.444988 4.898108 15 S 2.516673 2.516688 3.779063 4.695081 4.695060 16 O 3.015522 3.015562 3.950580 4.668556 4.668504 17 O 3.763719 3.763722 5.055971 6.066782 6.066771 18 H 2.178520 3.355782 4.532125 4.815512 4.100899 19 H 3.355762 2.178515 2.759866 4.100878 4.815467 6 7 8 9 10 6 C 0.000000 7 C 2.563980 0.000000 8 C 3.738887 2.617808 0.000000 9 H 3.916862 4.596604 2.833180 0.000000 10 H 3.417645 5.349028 4.702601 2.487188 0.000000 11 H 2.158475 4.702605 5.349012 4.313756 2.482053 12 H 1.088060 2.833173 4.596593 5.004885 4.313756 13 H 3.177650 1.105106 3.027694 5.128173 5.981581 14 H 4.322479 3.027711 1.105106 3.332747 5.314679 15 S 3.779021 1.790838 1.790842 4.311770 5.687326 16 O 3.950478 2.640890 2.640909 4.461397 5.552496 17 O 5.055952 2.683510 2.683502 5.467703 7.059094 18 H 2.759861 1.104381 3.630262 5.459832 5.878038 19 H 4.532082 3.630256 1.104382 2.635413 4.817881 11 12 13 14 15 11 H 0.000000 12 H 2.487188 0.000000 13 H 5.314693 3.332805 0.000000 14 H 5.981622 5.128241 3.035258 0.000000 15 S 5.687291 4.311705 2.448551 2.448549 0.000000 16 O 5.552411 4.461237 3.589523 3.589533 1.445632 17 O 7.059074 5.467671 2.866512 2.866488 1.442255 18 H 4.817897 2.635376 1.745892 4.112711 2.456719 19 H 5.877981 5.459781 4.112696 1.745892 2.456720 16 17 18 19 16 O 0.000000 17 O 2.485492 0.000000 18 H 2.897200 3.203282 0.000000 19 H 2.897216 3.203280 4.568373 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4377963 0.7358889 0.6587020 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3182361159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000407 0.000000 0.000154 Rot= 1.000000 0.000000 0.000128 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.890915746586E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.22D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.93D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.25D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=5.34D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.40D-08 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.82D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.04D-09 Max=4.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000219399 0.000001574 0.001581920 2 6 -0.000219231 0.000000502 0.001582116 3 6 -0.000682418 0.000050517 -0.000028533 4 6 -0.001377836 -0.000010110 -0.002124957 5 6 -0.001378330 0.000008072 -0.002125914 6 6 -0.000683132 -0.000050311 -0.000029865 7 6 -0.000276708 0.000222970 0.001906661 8 6 -0.000276692 -0.000220458 0.001906192 9 1 -0.000055128 0.000004340 0.000003695 10 1 -0.000147404 0.000005626 -0.000327492 11 1 -0.000147470 -0.000005969 -0.000327656 12 1 -0.000055239 -0.000004316 0.000003491 13 1 -0.000068438 0.000127585 0.000180976 14 1 -0.000068484 -0.000127279 0.000181025 15 16 0.001816754 -0.000000285 0.000032901 16 8 0.004254828 -0.000001001 0.000457885 17 8 -0.000359582 -0.000001720 -0.003367955 18 1 -0.000028061 -0.000034303 0.000247835 19 1 -0.000028029 0.000034567 0.000247675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004254828 RMS 0.001025810 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003483434 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 = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 8.30327 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.688428 0.712841 -0.434930 2 6 0 -0.688536 -0.713215 -0.434185 3 6 0 -1.843450 -1.414203 -0.109844 4 6 0 -2.992215 -0.696996 0.261421 5 6 0 -2.992096 0.697699 0.260736 6 6 0 -1.843218 1.414344 -0.111265 7 6 0 0.674381 1.309587 -0.585387 8 6 0 0.674190 -1.310324 -0.583949 9 1 0 -1.850594 -2.502242 -0.105389 10 1 0 -3.886291 -1.240496 0.565310 11 1 0 -3.886074 1.241651 0.564105 12 1 0 -1.850183 2.502388 -0.107901 13 1 0 0.935764 1.524284 -1.637574 14 1 0 0.935568 -1.526234 -1.635889 15 16 0 1.659046 -0.000043 0.136284 16 8 0 1.461623 0.000773 1.568324 17 8 0 3.005997 -0.000434 -0.379723 18 1 0 0.777619 2.282509 -0.072807 19 1 0 0.777269 -2.282690 -0.070282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426056 0.000000 3 C 2.442146 1.389391 0.000000 4 C 2.789262 2.406464 1.404238 0.000000 5 C 2.406464 2.789262 2.432457 1.394695 0.000000 6 C 1.389391 2.442146 2.828548 2.432457 1.404238 7 C 1.495323 2.443795 3.739606 4.264668 3.812268 8 C 2.443795 1.495323 2.563997 3.812263 4.264658 9 H 3.434529 2.158496 1.088072 2.167202 3.417118 10 H 3.878445 3.391556 2.158519 1.089547 2.156142 11 H 3.391556 3.878444 3.417613 2.156143 1.089547 12 H 2.158495 3.434529 3.916598 3.417118 2.167201 13 H 2.177795 3.015443 4.323506 4.895844 4.440147 14 H 3.015480 2.177798 3.172429 4.440146 4.895877 15 S 2.518953 2.518967 3.785223 4.704853 4.704833 16 O 3.023704 3.023740 3.967608 4.693778 4.693730 17 O 3.763055 3.763057 5.058529 6.072463 6.072454 18 H 2.178138 3.354783 4.531783 4.816722 4.102880 19 H 3.354764 2.178133 2.761160 4.102861 4.816680 6 7 8 9 10 6 C 0.000000 7 C 2.563996 0.000000 8 C 3.739598 2.619912 0.000000 9 H 3.916598 4.597384 2.832706 0.000000 10 H 3.417612 5.350398 4.703579 2.487147 0.000000 11 H 2.158519 4.703584 5.350384 4.313714 2.482147 12 H 1.088072 2.832701 4.597375 5.004631 4.313714 13 H 3.172451 1.105221 3.035384 5.130721 5.979040 14 H 4.323555 3.035400 1.105221 3.325315 5.308224 15 S 3.785186 1.790392 1.790395 4.317057 5.698557 16 O 3.967516 2.640306 2.640323 4.476291 5.580947 17 O 5.058513 2.682328 2.682320 5.469989 7.066432 18 H 2.761156 1.104524 3.630484 5.459158 5.879695 19 H 4.531743 3.630479 1.104525 2.637252 4.820678 11 12 13 14 15 11 H 0.000000 12 H 2.487148 0.000000 13 H 5.308238 3.325370 0.000000 14 H 5.979079 5.130785 3.050519 0.000000 15 S 5.698525 4.316999 2.448119 2.448117 0.000000 16 O 5.580869 4.476144 3.588231 3.588240 1.445585 17 O 7.066415 5.469962 2.862311 2.862288 1.442407 18 H 4.820692 2.637219 1.745970 4.120036 2.455743 19 H 5.879642 5.459111 4.120022 1.745970 2.455744 16 17 18 19 16 O 0.000000 17 O 2.485956 0.000000 18 H 2.892661 3.204948 0.000000 19 H 2.892676 3.204945 4.565200 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4420158 0.7337949 0.6565721 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2069790345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000401 0.000000 0.000153 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.896116550128E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.24D-04 Max=6.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.66D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.20D-06 Max=8.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=5.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.37D-08 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.79D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=3.01D-09 Max=4.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000228045 -0.000000012 0.001508554 2 6 -0.000227899 0.000001939 0.001508732 3 6 -0.000667722 0.000049567 -0.000055601 4 6 -0.001309686 -0.000010665 -0.002052914 5 6 -0.001310117 0.000008712 -0.002053801 6 6 -0.000668337 -0.000049411 -0.000056831 7 6 -0.000276378 0.000204728 0.001861030 8 6 -0.000276359 -0.000202323 0.001860579 9 1 -0.000054375 0.000004233 -0.000000252 10 1 -0.000138757 0.000005344 -0.000314465 11 1 -0.000138814 -0.000005670 -0.000314616 12 1 -0.000054469 -0.000004215 -0.000000441 13 1 -0.000064509 0.000121610 0.000177274 14 1 -0.000064552 -0.000121314 0.000177319 15 16 0.001733110 -0.000000241 0.000091265 16 8 0.004217650 -0.000000920 0.000453953 17 8 -0.000413706 -0.000001615 -0.003270250 18 1 -0.000028534 -0.000034294 0.000240310 19 1 -0.000028502 0.000034547 0.000240156 ------------------------------------------------------------------- Cartesian Forces: Max 0.004217650 RMS 0.000999296 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 73 Maximum DWI gradient std dev = 0.003479201 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.54763 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689517 0.712783 -0.427273 2 6 0 -0.689625 -0.713148 -0.426527 3 6 0 -1.846830 -1.414064 -0.110214 4 6 0 -2.998920 -0.696987 0.250927 5 6 0 -2.998803 0.697680 0.250238 6 6 0 -1.846602 1.414205 -0.111641 7 6 0 0.672909 1.310597 -0.575793 8 6 0 0.672718 -1.311323 -0.574357 9 1 0 -1.853903 -2.502113 -0.105515 10 1 0 -3.895716 -1.240553 0.546552 11 1 0 -3.895503 1.241689 0.545338 12 1 0 -1.853498 2.502260 -0.108039 13 1 0 0.931995 1.531827 -1.627322 14 1 0 0.931797 -1.533759 -1.625633 15 16 0 1.662303 -0.000043 0.136479 16 8 0 1.477969 0.000770 1.570214 17 8 0 3.004427 -0.000440 -0.392375 18 1 0 0.775840 2.280866 -0.057853 19 1 0 0.775491 -2.281031 -0.055336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425931 0.000000 3 C 2.442003 1.389411 0.000000 4 C 2.789400 2.406668 1.404255 0.000000 5 C 2.406668 2.789400 2.432371 1.394667 0.000000 6 C 1.389410 2.442003 2.828269 2.432370 1.404255 7 C 1.495207 2.444243 3.740271 4.265699 3.813065 8 C 2.444242 1.495207 2.564002 3.813060 4.265690 9 H 3.434368 2.158469 1.088082 2.167163 3.417021 10 H 3.878604 3.391764 2.158560 1.089542 2.156154 11 H 3.391764 3.878603 3.417577 2.156155 1.089542 12 H 2.158469 3.434368 3.916330 3.417021 2.167163 13 H 2.177212 3.018522 4.324553 4.893621 4.435336 14 H 3.018556 2.177215 3.167269 4.435336 4.893652 15 S 2.521308 2.521321 3.791349 4.714428 4.714411 16 O 3.032311 3.032345 3.984957 4.719101 4.719058 17 O 3.762330 3.762331 5.060893 6.077762 6.077754 18 H 2.177757 3.353748 4.531407 4.817859 4.104793 19 H 3.353731 2.177753 2.762465 4.104775 4.817821 6 7 8 9 10 6 C 0.000000 7 C 2.564001 0.000000 8 C 3.740264 2.621920 0.000000 9 H 3.916330 4.598119 2.832244 0.000000 10 H 3.417576 5.351669 4.704470 2.487112 0.000000 11 H 2.158560 4.704473 5.351656 4.313675 2.482242 12 H 1.088083 2.832240 4.598111 5.004373 4.313675 13 H 3.167290 1.105342 3.042936 5.133206 5.976505 14 H 4.324600 3.042951 1.105342 3.317920 5.301815 15 S 3.791315 1.789975 1.789978 4.322340 5.709518 16 O 3.984872 2.639908 2.639924 4.491532 5.609390 17 O 5.060880 2.681126 2.681118 5.472113 7.073290 18 H 2.762462 1.104663 3.630597 5.458453 5.881253 19 H 4.531370 3.630592 1.104663 2.639150 4.823385 11 12 13 14 15 11 H 0.000000 12 H 2.487112 0.000000 13 H 5.301827 3.317971 0.000000 14 H 5.976542 5.133265 3.065587 0.000000 15 S 5.709490 4.322287 2.447645 2.447644 0.000000 16 O 5.609318 4.491398 3.586985 3.586994 1.445537 17 O 7.073275 5.472091 2.857955 2.857934 1.442561 18 H 4.823399 2.639119 1.746047 4.127182 2.454818 19 H 5.881204 5.458410 4.127169 1.746047 2.454819 16 17 18 19 16 O 0.000000 17 O 2.486329 0.000000 18 H 2.888326 3.206691 0.000000 19 H 2.888339 3.206687 4.561899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4460305 0.7317171 0.6544822 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0956372634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000395 0.000000 0.000155 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.901173893724E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.25D-04 Max=6.73D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.92D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.14D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=5.02D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.33D-08 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.75D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.99D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232316 -0.000001144 0.001442464 2 6 -0.000232187 0.000002949 0.001442632 3 6 -0.000649597 0.000048629 -0.000077414 4 6 -0.001243425 -0.000011118 -0.001985117 5 6 -0.001243803 0.000009237 -0.001985935 6 6 -0.000650131 -0.000048513 -0.000078547 7 6 -0.000273854 0.000192117 0.001820882 8 6 -0.000273836 -0.000189802 0.001820462 9 1 -0.000053217 0.000004134 -0.000003446 10 1 -0.000130519 0.000005111 -0.000302427 11 1 -0.000130568 -0.000005423 -0.000302564 12 1 -0.000053298 -0.000004121 -0.000003620 13 1 -0.000060927 0.000117332 0.000174463 14 1 -0.000060967 -0.000117047 0.000174508 15 16 0.001652583 -0.000000202 0.000133061 16 8 0.004157938 -0.000000855 0.000438931 17 8 -0.000464114 -0.000001528 -0.003176808 18 1 -0.000028897 -0.000034569 0.000234312 19 1 -0.000028866 0.000034813 0.000234165 ------------------------------------------------------------------- Cartesian Forces: Max 0.004157938 RMS 0.000972713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 74 Maximum DWI gradient std dev = 0.003506114 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.79198 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690653 0.712720 -0.419734 2 6 0 -0.690760 -0.713075 -0.418987 3 6 0 -1.850206 -1.413923 -0.110697 4 6 0 -3.005467 -0.696982 0.240486 5 6 0 -3.005352 0.697665 0.239793 6 6 0 -1.849980 1.414065 -0.112130 7 6 0 0.671412 1.311581 -0.566132 8 6 0 0.671221 -1.312294 -0.564698 9 1 0 -1.857227 -2.501982 -0.105826 10 1 0 -3.904861 -1.240609 0.527975 11 1 0 -3.904652 1.241727 0.526752 12 1 0 -1.856827 2.502130 -0.108361 13 1 0 0.928335 1.539351 -1.616928 14 1 0 0.928134 -1.541267 -1.615235 15 16 0 1.665492 -0.000044 0.136748 16 8 0 1.494508 0.000767 1.572090 17 8 0 3.002620 -0.000446 -0.405021 18 1 0 0.773992 2.279154 -0.042819 19 1 0 0.773646 -2.279303 -0.040311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425795 0.000000 3 C 2.441860 1.389441 0.000000 4 C 2.789537 2.406872 1.404265 0.000000 5 C 2.406872 2.789536 2.432284 1.394647 0.000000 6 C 1.389441 2.441859 2.827988 2.432284 1.404265 7 C 1.495087 2.444666 3.740902 4.266661 3.813790 8 C 2.444666 1.495087 2.563989 3.813786 4.266652 9 H 3.434202 2.158450 1.088093 2.167121 3.416926 10 H 3.878760 3.391972 2.158598 1.089537 2.156171 11 H 3.391972 3.878760 3.417538 2.156171 1.089537 12 H 2.158449 3.434202 3.916059 3.416926 2.167121 13 H 2.176629 3.021582 4.325604 4.891418 4.430546 14 H 3.021613 2.176632 3.162124 4.430545 4.891447 15 S 2.523712 2.523723 3.797423 4.723806 4.723790 16 O 3.041244 3.041275 4.002528 4.744449 4.744409 17 O 3.761527 3.761528 5.063050 6.082677 6.082670 18 H 2.177376 3.352676 4.530987 4.818917 4.106631 19 H 3.352660 2.177372 2.763772 4.106614 4.818881 6 7 8 9 10 6 C 0.000000 7 C 2.563989 0.000000 8 C 3.740896 2.623875 0.000000 9 H 3.916059 4.598821 2.831779 0.000000 10 H 3.417538 5.352851 4.705273 2.487081 0.000000 11 H 2.158598 4.705277 5.352840 4.313637 2.482337 12 H 1.088093 2.831775 4.598814 5.004113 4.313637 13 H 3.162143 1.105469 3.050438 5.135675 5.973991 14 H 4.325648 3.050452 1.105469 3.310517 5.295431 15 S 3.797392 1.789579 1.789581 4.327596 5.720218 16 O 4.002451 2.639642 2.639657 4.507026 5.637763 17 O 5.063039 2.679908 2.679900 5.474059 7.079674 18 H 2.763769 1.104798 3.630622 5.457706 5.882704 19 H 4.530953 3.630617 1.104798 2.641093 4.825998 11 12 13 14 15 11 H 0.000000 12 H 2.487081 0.000000 13 H 5.295442 3.310565 0.000000 14 H 5.974026 5.135731 3.080618 0.000000 15 S 5.720192 4.327549 2.447144 2.447143 0.000000 16 O 5.637698 4.506903 3.585753 3.585761 1.445490 17 O 7.079662 5.474041 2.853481 2.853461 1.442715 18 H 4.826011 2.641065 1.746124 4.134231 2.453927 19 H 5.882660 5.457666 4.134219 1.746124 2.453928 16 17 18 19 16 O 0.000000 17 O 2.486639 0.000000 18 H 2.884116 3.208513 0.000000 19 H 2.884128 3.208509 4.558458 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4498634 0.7296646 0.6524341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9848850491 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000388 0.000000 0.000160 Rot= 1.000000 0.000000 0.000126 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.906090854754E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.05D-03 Max=3.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.27D-04 Max=6.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.65D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.91D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.09D-06 Max=8.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.47D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=4.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.30D-08 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.71D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.96D-09 Max=4.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000233538 -0.000001910 0.001382138 2 6 -0.000233422 0.000003614 0.001382296 3 6 -0.000629178 0.000047704 -0.000094802 4 6 -0.001179404 -0.000011471 -0.001920881 5 6 -0.001179736 0.000009654 -0.001921632 6 6 -0.000629642 -0.000047622 -0.000095843 7 6 -0.000269813 0.000183096 0.001783902 8 6 -0.000269796 -0.000180864 0.001783519 9 1 -0.000051773 0.000004042 -0.000005994 10 1 -0.000122679 0.000004919 -0.000291224 11 1 -0.000122721 -0.000005218 -0.000291350 12 1 -0.000051844 -0.000004033 -0.000006155 13 1 -0.000057651 0.000114107 0.000172184 14 1 -0.000057689 -0.000113833 0.000172230 15 16 0.001575148 -0.000000169 0.000162790 16 8 0.004082728 -0.000000800 0.000416440 17 8 -0.000510744 -0.000001454 -0.003085928 18 1 -0.000029138 -0.000035028 0.000229224 19 1 -0.000029108 0.000035265 0.000229085 ------------------------------------------------------------------- Cartesian Forces: Max 0.004082728 RMS 0.000946143 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003555736 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.03635 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691822 0.712652 -0.412295 2 6 0 -0.691929 -0.712998 -0.411548 3 6 0 -1.853566 -1.413781 -0.111277 4 6 0 -3.011856 -0.696980 0.230089 5 6 0 -3.011742 0.697653 0.229391 6 6 0 -1.853342 1.413923 -0.112716 7 6 0 0.669897 1.312549 -0.556391 8 6 0 0.669706 -1.313250 -0.554959 9 1 0 -1.860548 -2.501851 -0.106295 10 1 0 -3.913735 -1.240665 0.509553 11 1 0 -3.913529 1.241765 0.508322 12 1 0 -1.860152 2.501999 -0.108839 13 1 0 0.924774 1.546909 -1.606372 14 1 0 0.924571 -1.548807 -1.604675 15 16 0 1.668614 -0.000044 0.137076 16 8 0 1.511191 0.000763 1.573922 17 8 0 3.000581 -0.000452 -0.417664 18 1 0 0.772083 2.277368 -0.027660 19 1 0 0.771738 -2.277500 -0.025161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425650 0.000000 3 C 2.441716 1.389481 0.000000 4 C 2.789673 2.407075 1.404268 0.000000 5 C 2.407076 2.789672 2.432197 1.394634 0.000000 6 C 1.389481 2.441716 2.827705 2.432197 1.404268 7 C 1.494965 2.445075 3.741506 4.267559 3.814448 8 C 2.445075 1.494965 2.563954 3.814444 4.267552 9 H 3.434033 2.158435 1.088103 2.167077 3.416835 10 H 3.878914 3.392181 2.158633 1.089532 2.156192 11 H 3.392181 3.878913 3.417496 2.156192 1.089532 12 H 2.158435 3.434033 3.915786 3.416834 2.167077 13 H 2.176049 3.024651 4.326681 4.889241 4.425768 14 H 3.024681 2.176052 3.156978 4.425768 4.889268 15 S 2.526144 2.526155 3.803431 4.732987 4.732974 16 O 3.050429 3.050457 4.020252 4.769768 4.769732 17 O 3.760637 3.760637 5.064989 6.087210 6.087205 18 H 2.176993 3.351565 4.530519 4.819893 4.108394 19 H 3.351550 2.176989 2.765076 4.108378 4.819860 6 7 8 9 10 6 C 0.000000 7 C 2.563954 0.000000 8 C 3.741501 2.625800 0.000000 9 H 3.915786 4.599499 2.831300 0.000000 10 H 3.417496 5.353954 4.705995 2.487053 0.000000 11 H 2.158633 4.705998 5.353944 4.313600 2.482431 12 H 1.088104 2.831297 4.599492 5.003850 4.313600 13 H 3.156996 1.105598 3.057947 5.138162 5.971506 14 H 4.326721 3.057960 1.105598 3.303078 5.289056 15 S 3.803404 1.789199 1.789201 4.332811 5.730664 16 O 4.020181 2.639469 2.639482 4.522702 5.666027 17 O 5.064980 2.678676 2.678669 5.475812 7.085593 18 H 2.765073 1.104931 3.630573 5.456909 5.884050 19 H 4.530487 3.630569 1.104932 2.643075 4.828519 11 12 13 14 15 11 H 0.000000 12 H 2.487053 0.000000 13 H 5.289067 3.303122 0.000000 14 H 5.971538 5.138213 3.095716 0.000000 15 S 5.730641 4.332769 2.446625 2.446623 0.000000 16 O 5.665967 4.522590 3.584512 3.584519 1.445445 17 O 7.085582 5.475798 2.848917 2.848898 1.442869 18 H 4.828531 2.643049 1.746201 4.141237 2.453061 19 H 5.884009 5.456872 4.141226 1.746201 2.453062 16 17 18 19 16 O 0.000000 17 O 2.486906 0.000000 18 H 2.879978 3.210416 0.000000 19 H 2.879990 3.210412 4.554868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4535329 0.7276433 0.6504288 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8751883320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000381 0.000000 0.000166 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.910869974426E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9974 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.29D-04 Max=6.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=7.03D-06 Max=8.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=4.70D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.26D-08 Max=1.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 14 RMS=1.67D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.93D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000232628 -0.000002400 0.001326447 2 6 -0.000232525 0.000004015 0.001326594 3 6 -0.000607305 0.000046790 -0.000108507 4 6 -0.001117777 -0.000011748 -0.001859639 5 6 -0.001118070 0.000009988 -0.001860327 6 6 -0.000607712 -0.000046736 -0.000109462 7 6 -0.000264719 0.000176313 0.001748607 8 6 -0.000264704 -0.000174153 0.001748267 9 1 -0.000050135 0.000003956 -0.000008001 10 1 -0.000115217 0.000004760 -0.000280724 11 1 -0.000115253 -0.000005048 -0.000280839 12 1 -0.000050196 -0.000003951 -0.000008148 13 1 -0.000054646 0.000111509 0.000170199 14 1 -0.000054682 -0.000111245 0.000170247 15 16 0.001500739 -0.000000140 0.000183695 16 8 0.003996949 -0.000000753 0.000389017 17 8 -0.000553638 -0.000001389 -0.002996586 18 1 -0.000029256 -0.000035601 0.000224645 19 1 -0.000029227 0.000035833 0.000224514 ------------------------------------------------------------------- Cartesian Forces: Max 0.003996949 RMS 0.000919673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003627607 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.28071 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693018 0.712581 -0.404943 2 6 0 -0.693124 -0.712918 -0.404195 3 6 0 -1.856899 -1.413639 -0.111942 4 6 0 -3.018088 -0.696981 0.219727 5 6 0 -3.017976 0.697644 0.219026 6 6 0 -1.856678 1.413781 -0.113386 7 6 0 0.668369 1.313512 -0.546564 8 6 0 0.668178 -1.314201 -0.545134 9 1 0 -1.863853 -2.501718 -0.106896 10 1 0 -3.922349 -1.240721 0.491262 11 1 0 -3.922146 1.241803 0.490023 12 1 0 -1.863461 2.501867 -0.109450 13 1 0 0.921306 1.554531 -1.595645 14 1 0 0.921099 -1.556413 -1.593944 15 16 0 1.671671 -0.000044 0.137449 16 8 0 1.527982 0.000760 1.575691 17 8 0 2.998311 -0.000458 -0.430301 18 1 0 0.770116 2.275502 -0.012347 19 1 0 0.769772 -2.275618 -0.009856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425499 0.000000 3 C 2.441573 1.389530 0.000000 4 C 2.789808 2.407278 1.404266 0.000000 5 C 2.407278 2.789807 2.432109 1.394625 0.000000 6 C 1.389530 2.441573 2.827420 2.432109 1.404265 7 C 1.494841 2.445476 3.742089 4.268401 3.815043 8 C 2.445476 1.494841 2.563895 3.815040 4.268395 9 H 3.433862 2.158425 1.088114 2.167030 3.416745 10 H 3.879065 3.392390 2.158665 1.089528 2.156215 11 H 3.392390 3.879064 3.417452 2.156215 1.089528 12 H 2.158425 3.433861 3.915512 3.416745 2.167030 13 H 2.175475 3.027749 4.327797 4.887096 4.420998 14 H 3.027776 2.175478 3.151823 4.420998 4.887120 15 S 2.528592 2.528601 3.809364 4.741975 4.741963 16 O 3.059810 3.059836 4.038075 4.795021 4.794989 17 O 3.759651 3.759651 5.066705 6.091366 6.091361 18 H 2.176607 3.350414 4.529999 4.820788 4.110086 19 H 3.350400 2.176603 2.766376 4.110072 4.820758 6 7 8 9 10 6 C 0.000000 7 C 2.563895 0.000000 8 C 3.742084 2.627714 0.000000 9 H 3.915512 4.600157 2.830801 0.000000 10 H 3.417452 5.354986 4.706639 2.487028 0.000000 11 H 2.158665 4.706642 5.354977 4.313564 2.482525 12 H 1.088114 2.830798 4.600151 5.003586 4.313564 13 H 3.151840 1.105729 3.065497 5.140685 5.969054 14 H 4.327834 3.065509 1.105729 3.295584 5.282682 15 S 3.809340 1.788832 1.788834 4.337973 5.740864 16 O 4.038011 2.639360 2.639372 4.538507 5.694151 17 O 5.066698 2.677436 2.677429 5.477366 7.091055 18 H 2.766373 1.105064 3.630458 5.456058 5.885293 19 H 4.529970 3.630454 1.105064 2.645094 4.830955 11 12 13 14 15 11 H 0.000000 12 H 2.487028 0.000000 13 H 5.282692 3.295625 0.000000 14 H 5.969083 5.140733 3.110945 0.000000 15 S 5.740843 4.337935 2.446093 2.446091 0.000000 16 O 5.694098 4.538405 3.583243 3.583250 1.445402 17 O 7.091046 5.477354 2.844287 2.844269 1.443023 18 H 4.830965 2.645071 1.746279 4.148231 2.452214 19 H 5.885255 5.456024 4.148221 1.746279 2.452214 16 17 18 19 16 O 0.000000 17 O 2.487142 0.000000 18 H 2.875878 3.212403 0.000000 19 H 2.875889 3.212399 4.551121 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4570533 0.7256570 0.6484669 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7668683576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000375 0.000000 0.000173 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.915513512028E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.30D-04 Max=6.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.64D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.90D-05 Max=4.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.98D-06 Max=8.54D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=4.55D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.23D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 13 RMS=1.63D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.90D-09 Max=3.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230219 -0.000002684 0.001274529 2 6 -0.000230127 0.000004220 0.001274666 3 6 -0.000584594 0.000045885 -0.000119179 4 6 -0.001058578 -0.000011970 -0.001800920 5 6 -0.001058836 0.000010262 -0.001801552 6 6 -0.000584948 -0.000045854 -0.000120049 7 6 -0.000258903 0.000170878 0.001714081 8 6 -0.000258892 -0.000168785 0.001713781 9 1 -0.000048367 0.000003875 -0.000009563 10 1 -0.000108112 0.000004628 -0.000270815 11 1 -0.000108143 -0.000004905 -0.000270919 12 1 -0.000048420 -0.000003872 -0.000009696 13 1 -0.000051878 0.000109258 0.000168357 14 1 -0.000051912 -0.000109004 0.000168408 15 16 0.001429258 -0.000000116 0.000198109 16 8 0.003904048 -0.000000709 0.000358457 17 8 -0.000592890 -0.000001331 -0.002908210 18 1 -0.000029258 -0.000036242 0.000220319 19 1 -0.000029231 0.000036468 0.000220196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904048 RMS 0.000893380 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003716792 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.52507 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694233 0.712506 -0.397666 2 6 0 -0.694338 -0.712835 -0.396917 3 6 0 -1.860200 -1.413496 -0.112681 4 6 0 -3.024166 -0.696984 0.209394 5 6 0 -3.024055 0.697638 0.208690 6 6 0 -1.859981 1.413639 -0.114130 7 6 0 0.666830 1.314474 -0.536648 8 6 0 0.666640 -1.315151 -0.535220 9 1 0 -1.867132 -2.501586 -0.107610 10 1 0 -3.930710 -1.240776 0.473083 11 1 0 -3.930510 1.241841 0.471837 12 1 0 -1.866744 2.501734 -0.110173 13 1 0 0.917921 1.562239 -1.584740 14 1 0 0.917713 -1.564103 -1.583034 15 16 0 1.674663 -0.000045 0.137859 16 8 0 1.544852 0.000757 1.577379 17 8 0 2.995813 -0.000464 -0.442930 18 1 0 0.768097 2.273555 0.003136 19 1 0 0.767755 -2.273654 0.005619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425342 0.000000 3 C 2.441430 1.389586 0.000000 4 C 2.789942 2.407480 1.404257 0.000000 5 C 2.407480 2.789941 2.432021 1.394622 0.000000 6 C 1.389586 2.441430 2.827135 2.432020 1.404257 7 C 1.494715 2.445871 3.742653 4.269192 3.815580 8 C 2.445872 1.494715 2.563811 3.815577 4.269186 9 H 3.433688 2.158419 1.088124 2.166981 3.416658 10 H 3.879214 3.392598 2.158694 1.089524 2.156241 11 H 3.392598 3.879213 3.417405 2.156241 1.089524 12 H 2.158419 3.433688 3.915236 3.416657 2.166981 13 H 2.174909 3.030885 4.328962 4.884983 4.416232 14 H 3.030910 2.174912 3.146652 4.416232 4.885006 15 S 2.531044 2.531052 3.815216 4.750772 4.750761 16 O 3.069347 3.069370 4.055958 4.820182 4.820152 17 O 3.758565 3.758564 5.068193 6.095146 6.095143 18 H 2.176217 3.349221 4.529426 4.821608 4.111713 19 H 3.349209 2.176214 2.767673 4.111700 4.821580 6 7 8 9 10 6 C 0.000000 7 C 2.563812 0.000000 8 C 3.742649 2.629625 0.000000 9 H 3.915236 4.600799 2.830279 0.000000 10 H 3.417405 5.355953 4.707210 2.487006 0.000000 11 H 2.158694 4.707213 5.355945 4.313528 2.482617 12 H 1.088124 2.830277 4.600794 5.003321 4.313528 13 H 3.146668 1.105862 3.073110 5.143258 5.966636 14 H 4.328996 3.073121 1.105862 3.288025 5.276301 15 S 3.815194 1.788476 1.788477 4.343072 5.750825 16 O 4.055899 2.639296 2.639308 4.554399 5.722120 17 O 5.068188 2.676192 2.676185 5.478712 7.096067 18 H 2.767670 1.105196 3.630279 5.455150 5.886438 19 H 4.529400 3.630275 1.105196 2.647150 4.833315 11 12 13 14 15 11 H 0.000000 12 H 2.487006 0.000000 13 H 5.276310 3.288063 0.000000 14 H 5.966664 5.143302 3.126343 0.000000 15 S 5.750807 4.343038 2.445554 2.445553 0.000000 16 O 5.722071 4.554306 3.581936 3.581942 1.445362 17 O 7.096060 5.478703 2.839613 2.839596 1.443175 18 H 4.833324 2.647129 1.746359 4.155231 2.451380 19 H 5.886404 5.455119 4.155221 1.746359 2.451381 16 17 18 19 16 O 0.000000 17 O 2.487356 0.000000 18 H 2.871793 3.214476 0.000000 19 H 2.871804 3.214472 4.547209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4604362 0.7237081 0.6465482 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6601458437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000368 0.000000 0.000181 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.920023574424E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.81D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.32D-04 Max=6.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.63D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.89D-05 Max=4.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.92D-06 Max=8.49D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=4.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.19D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.59D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.86D-09 Max=3.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226748 -0.000002819 0.001225724 2 6 -0.000226666 0.000004284 0.001225850 3 6 -0.000561485 0.000044990 -0.000127362 4 6 -0.001001765 -0.000012159 -0.001744343 5 6 -0.001001991 0.000010500 -0.001744924 6 6 -0.000561797 -0.000044980 -0.000128156 7 6 -0.000252597 0.000166218 0.001679775 8 6 -0.000252588 -0.000164191 0.001679515 9 1 -0.000046521 0.000003797 -0.000010760 10 1 -0.000101342 0.000004518 -0.000261404 11 1 -0.000101370 -0.000004785 -0.000261499 12 1 -0.000046568 -0.000003795 -0.000010884 13 1 -0.000049316 0.000107181 0.000166563 14 1 -0.000049348 -0.000106936 0.000166617 15 16 0.001360595 -0.000000092 0.000207709 16 8 0.003806434 -0.000000670 0.000326031 17 8 -0.000628641 -0.000001280 -0.002820512 18 1 -0.000029155 -0.000036916 0.000216087 19 1 -0.000029131 0.000037137 0.000215972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806434 RMS 0.000867325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003821431 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.76943 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695462 0.712430 -0.390455 2 6 0 -0.695567 -0.712750 -0.389705 3 6 0 -1.863462 -1.413353 -0.113483 4 6 0 -3.030091 -0.696990 0.199085 5 6 0 -3.029982 0.697634 0.198377 6 6 0 -1.863244 1.413496 -0.114937 7 6 0 0.665285 1.315437 -0.526641 8 6 0 0.665094 -1.316102 -0.525214 9 1 0 -1.870378 -2.501453 -0.108420 10 1 0 -3.938827 -1.240831 0.455000 11 1 0 -3.938629 1.241877 0.453747 12 1 0 -1.869993 2.501602 -0.110992 13 1 0 0.914616 1.570041 -1.573654 14 1 0 0.914404 -1.571890 -1.571943 15 16 0 1.677591 -0.000045 0.138298 16 8 0 1.561782 0.000755 1.578975 17 8 0 2.993089 -0.000470 -0.455548 18 1 0 0.766031 2.271522 0.018797 19 1 0 0.765691 -2.271604 0.021272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425180 0.000000 3 C 2.441289 1.389648 0.000000 4 C 2.790075 2.407681 1.404244 0.000000 5 C 2.407681 2.790074 2.431932 1.394623 0.000000 6 C 1.389648 2.441289 2.826849 2.431931 1.404244 7 C 1.494589 2.446265 3.743201 4.269935 3.816062 8 C 2.446265 1.494589 2.563703 3.816059 4.269930 9 H 3.433513 2.158416 1.088134 2.166930 3.416572 10 H 3.879360 3.392806 2.158721 1.089521 2.156269 11 H 3.392806 3.879360 3.417355 2.156270 1.089521 12 H 2.158416 3.433513 3.914961 3.416572 2.166930 13 H 2.174352 3.034066 4.330180 4.882904 4.411467 14 H 3.034089 2.174354 3.141462 4.411467 4.882925 15 S 2.533491 2.533499 3.820980 4.759381 4.759371 16 O 3.079007 3.079029 4.073869 4.845229 4.845203 17 O 3.757375 3.757375 5.069451 6.098556 6.098553 18 H 2.175825 3.347988 4.528801 4.822355 4.113282 19 H 3.347976 2.175822 2.768970 4.113270 4.822330 6 7 8 9 10 6 C 0.000000 7 C 2.563704 0.000000 8 C 3.743198 2.631540 0.000000 9 H 3.914961 4.601429 2.829733 0.000000 10 H 3.417355 5.356862 4.707714 2.486985 0.000000 11 H 2.158721 4.707717 5.356855 4.313493 2.482708 12 H 1.088134 2.829732 4.601424 5.003055 4.313493 13 H 3.141476 1.105995 3.080797 5.145888 5.964255 14 H 4.330211 3.080807 1.105995 3.280396 5.269910 15 S 3.820961 1.788128 1.788129 4.348103 5.760556 16 O 4.073817 2.639264 2.639275 4.570346 5.749918 17 O 5.069447 2.674947 2.674940 5.479847 7.100637 18 H 2.768968 1.105328 3.630039 5.454184 5.887494 19 H 4.528776 3.630035 1.105328 2.649246 4.835607 11 12 13 14 15 11 H 0.000000 12 H 2.486985 0.000000 13 H 5.269918 3.280431 0.000000 14 H 5.964281 5.145928 3.141932 0.000000 15 S 5.760539 4.348072 2.445011 2.445010 0.000000 16 O 5.749874 4.570263 3.580580 3.580586 1.445325 17 O 7.100631 5.479840 2.834911 2.834895 1.443325 18 H 4.835616 2.649227 1.746439 4.162245 2.450559 19 H 5.887462 5.454156 4.162236 1.746439 2.450559 16 17 18 19 16 O 0.000000 17 O 2.487554 0.000000 18 H 2.867710 3.216634 0.000000 19 H 2.867720 3.216631 4.543127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4636910 0.7217981 0.6446727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5551721220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000361 0.000000 0.000188 Rot= 1.000000 0.000000 0.000125 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924402184705E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.33D-04 Max=7.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.87D-06 Max=8.45D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.16D-08 Max=9.89D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.54D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.83D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222573 -0.000002760 0.001179522 2 6 -0.000222499 0.000004160 0.001179640 3 6 -0.000538193 0.000044102 -0.000133535 4 6 -0.000947318 -0.000012238 -0.001689598 5 6 -0.000947518 0.000010625 -0.001690126 6 6 -0.000538466 -0.000044109 -0.000134258 7 6 -0.000245953 0.000161974 0.001645382 8 6 -0.000245948 -0.000160009 0.001645159 9 1 -0.000044633 0.000003720 -0.000011662 10 1 -0.000094888 0.000004425 -0.000252412 11 1 -0.000094911 -0.000004683 -0.000252498 12 1 -0.000044674 -0.000003722 -0.000011774 13 1 -0.000046934 0.000105168 0.000164759 14 1 -0.000046966 -0.000104931 0.000164816 15 16 0.001294621 -0.000000074 0.000213735 16 8 0.003705802 -0.000000633 0.000292630 17 8 -0.000661050 -0.000001233 -0.002733385 18 1 -0.000028961 -0.000037600 0.000211857 19 1 -0.000028938 0.000037817 0.000211748 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705802 RMS 0.000841554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.003939767 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.01379 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.696701 0.712351 -0.383303 2 6 0 -0.696807 -0.712663 -0.382552 3 6 0 -1.866681 -1.413210 -0.114342 4 6 0 -3.035867 -0.696997 0.188796 5 6 0 -3.035758 0.697631 0.188085 6 6 0 -1.866465 1.413353 -0.115800 7 6 0 0.663733 1.316404 -0.516543 8 6 0 0.663543 -1.317057 -0.515118 9 1 0 -1.873583 -2.501321 -0.109312 10 1 0 -3.946707 -1.240884 0.437000 11 1 0 -3.946511 1.241913 0.435741 12 1 0 -1.873201 2.501469 -0.111892 13 1 0 0.911383 1.577945 -1.562385 14 1 0 0.911169 -1.579777 -1.560669 15 16 0 1.680457 -0.000045 0.138760 16 8 0 1.578758 0.000752 1.580468 17 8 0 2.990143 -0.000475 -0.468150 18 1 0 0.763922 2.269401 0.034638 19 1 0 0.763584 -2.269466 0.037105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425015 0.000000 3 C 2.441148 1.389716 0.000000 4 C 2.790207 2.407880 1.404226 0.000000 5 C 2.407880 2.790207 2.431842 1.394628 0.000000 6 C 1.389715 2.441148 2.826564 2.431842 1.404226 7 C 1.494462 2.446658 3.743736 4.270636 3.816493 8 C 2.446658 1.494462 2.563572 3.816491 4.270631 9 H 3.433338 2.158416 1.088144 2.166877 3.416488 10 H 3.879505 3.393012 2.158745 1.089517 2.156299 11 H 3.393012 3.879504 3.417304 2.156299 1.089517 12 H 2.158416 3.433338 3.914685 3.416488 2.166877 13 H 2.173804 3.037296 4.331452 4.880858 4.406702 14 H 3.037316 2.173806 3.136249 4.406702 4.880878 15 S 2.535930 2.535936 3.826654 4.767804 4.767795 16 O 3.088767 3.088787 4.091787 4.870151 4.870126 17 O 3.756080 3.756079 5.070477 6.101599 6.101597 18 H 2.175431 3.346712 4.528123 4.823036 4.114800 19 H 3.346701 2.175428 2.770271 4.114790 4.823014 6 7 8 9 10 6 C 0.000000 7 C 2.563572 0.000000 8 C 3.743733 2.633461 0.000000 9 H 3.914685 4.602047 2.829164 0.000000 10 H 3.417304 5.357716 4.708156 2.486965 0.000000 11 H 2.158745 4.708158 5.357710 4.313457 2.482798 12 H 1.088144 2.829162 4.602043 5.002790 4.313457 13 H 3.136262 1.106128 3.088564 5.148579 5.961910 14 H 4.331481 3.088573 1.106128 3.272694 5.263505 15 S 3.826637 1.787788 1.787789 4.353059 5.770061 16 O 4.091739 2.639255 2.639265 4.586325 5.777537 17 O 5.070474 2.673704 2.673698 5.480768 7.104772 18 H 2.770269 1.105460 3.629736 5.453159 5.888465 19 H 4.528101 3.629733 1.105460 2.651385 4.837844 11 12 13 14 15 11 H 0.000000 12 H 2.486965 0.000000 13 H 5.263512 3.272726 0.000000 14 H 5.961933 5.148615 3.157722 0.000000 15 S 5.770046 4.353032 2.444468 2.444467 0.000000 16 O 5.777498 4.586250 3.579170 3.579175 1.445291 17 O 7.104767 5.480763 2.830195 2.830180 1.443474 18 H 4.837851 2.651367 1.746522 4.169275 2.449747 19 H 5.888437 5.453133 4.169267 1.746522 2.449748 16 17 18 19 16 O 0.000000 17 O 2.487739 0.000000 18 H 2.863619 3.218880 0.000000 19 H 2.863628 3.218877 4.538868 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4668253 0.7199278 0.6428398 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4520507779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000355 0.000000 0.000196 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.928651319256E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.06D-03 Max=3.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.35D-04 Max=7.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.62D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.88D-05 Max=4.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.81D-06 Max=8.40D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.13D-08 Max=9.42D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.49D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.79D-09 Max=3.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217836 -0.000002660 0.001135513 2 6 -0.000217771 0.000003998 0.001135622 3 6 -0.000515070 0.000043223 -0.000138045 4 6 -0.000895075 -0.000012339 -0.001636445 5 6 -0.000895249 0.000010772 -0.001636926 6 6 -0.000515309 -0.000043244 -0.000138700 7 6 -0.000239091 0.000157924 0.001610744 8 6 -0.000239088 -0.000156017 0.001610555 9 1 -0.000042731 0.000003647 -0.000012328 10 1 -0.000088730 0.000004346 -0.000243780 11 1 -0.000088750 -0.000004596 -0.000243858 12 1 -0.000042766 -0.000003650 -0.000012430 13 1 -0.000044710 0.000103154 0.000162915 14 1 -0.000044739 -0.000102925 0.000162975 15 16 0.001231214 -0.000000058 0.000217069 16 8 0.003603339 -0.000000599 0.000258901 17 8 -0.000690284 -0.000001188 -0.002646827 18 1 -0.000028688 -0.000038281 0.000207574 19 1 -0.000028666 0.000038493 0.000207472 ------------------------------------------------------------------- Cartesian Forces: Max 0.003603339 RMS 0.000816101 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004071554 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.25815 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697949 0.712271 -0.376203 2 6 0 -0.698054 -0.712575 -0.375452 3 6 0 -1.869854 -1.413068 -0.115250 4 6 0 -3.041494 -0.697006 0.178523 5 6 0 -3.041387 0.697630 0.177809 6 6 0 -1.869640 1.413210 -0.116712 7 6 0 0.662178 1.317374 -0.506355 8 6 0 0.661987 -1.318015 -0.504931 9 1 0 -1.876744 -2.501188 -0.110274 10 1 0 -3.954355 -1.240937 0.419073 11 1 0 -3.954162 1.241948 0.417808 12 1 0 -1.876365 2.501336 -0.112862 13 1 0 0.908218 1.585951 -1.550934 14 1 0 0.908002 -1.587767 -1.549213 15 16 0 1.683261 -0.000045 0.139242 16 8 0 1.595766 0.000749 1.581851 17 8 0 2.986975 -0.000481 -0.480733 18 1 0 0.761775 2.267189 0.050659 19 1 0 0.761437 -2.267237 0.053120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424847 0.000000 3 C 2.441009 1.389788 0.000000 4 C 2.790338 2.408079 1.404204 0.000000 5 C 2.408079 2.790338 2.431752 1.394636 0.000000 6 C 1.389788 2.441009 2.826279 2.431752 1.404204 7 C 1.494334 2.447051 3.744258 4.271297 3.816878 8 C 2.447051 1.494334 2.563417 3.816875 4.271293 9 H 3.433161 2.158418 1.088153 2.166823 3.416405 10 H 3.879647 3.393218 2.158767 1.089514 2.156331 11 H 3.393218 3.879647 3.417251 2.156331 1.089514 12 H 2.158417 3.433161 3.914410 3.416405 2.166823 13 H 2.173266 3.040574 4.332781 4.878846 4.401936 14 H 3.040593 2.173267 3.131015 4.401937 4.878864 15 S 2.538354 2.538359 3.832235 4.776045 4.776037 16 O 3.098608 3.098626 4.109691 4.894934 4.894913 17 O 3.754678 3.754677 5.071269 6.104278 6.104276 18 H 2.175034 3.345395 4.527393 4.823656 4.116275 19 H 3.345385 2.175032 2.771579 4.116266 4.823635 6 7 8 9 10 6 C 0.000000 7 C 2.563418 0.000000 8 C 3.744255 2.635389 0.000000 9 H 3.914410 4.602654 2.828571 0.000000 10 H 3.417250 5.358521 4.708539 2.486947 0.000000 11 H 2.158767 4.708541 5.358516 4.313422 2.482886 12 H 1.088153 2.828570 4.602651 5.002525 4.313422 13 H 3.131026 1.106261 3.096413 5.151332 5.959601 14 H 4.332807 3.096421 1.106261 3.264919 5.257086 15 S 3.832220 1.787456 1.787457 4.357937 5.779345 16 O 4.109648 2.639260 2.639269 4.602316 5.804971 17 O 5.071267 2.672467 2.672461 5.481473 7.108477 18 H 2.771576 1.105592 3.629370 5.452073 5.889360 19 H 4.527373 3.629367 1.105592 2.653570 4.840032 11 12 13 14 15 11 H 0.000000 12 H 2.486947 0.000000 13 H 5.257092 3.264948 0.000000 14 H 5.959622 5.151366 3.173719 0.000000 15 S 5.779332 4.357912 2.443925 2.443924 0.000000 16 O 5.804935 4.602248 3.577699 3.577704 1.445261 17 O 7.108473 5.481469 2.825478 2.825465 1.443620 18 H 4.840039 2.653553 1.746605 4.176321 2.448945 19 H 5.889334 5.452050 4.176313 1.746605 2.448946 16 17 18 19 16 O 0.000000 17 O 2.487914 0.000000 18 H 2.859518 3.221214 0.000000 19 H 2.859526 3.221211 4.534427 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4698455 0.7180978 0.6410493 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3508532519 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000348 0.000000 0.000204 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.932772929314E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.36D-04 Max=7.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.61D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.87D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.76D-06 Max=8.35D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.09D-08 Max=8.94D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.44D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.76D-09 Max=3.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212714 -0.000002499 0.001093382 2 6 -0.000212656 0.000003780 0.001093482 3 6 -0.000492223 0.000042353 -0.000141214 4 6 -0.000844962 -0.000012440 -0.001584681 5 6 -0.000845115 0.000010917 -0.001585118 6 6 -0.000492432 -0.000042387 -0.000141806 7 6 -0.000232091 0.000153940 0.001575802 8 6 -0.000232090 -0.000152090 0.001575643 9 1 -0.000040832 0.000003575 -0.000012804 10 1 -0.000082851 0.000004277 -0.000235458 11 1 -0.000082868 -0.000004519 -0.000235529 12 1 -0.000040863 -0.000003579 -0.000012896 13 1 -0.000042623 0.000101101 0.000161012 14 1 -0.000042651 -0.000100880 0.000161073 15 16 0.001170259 -0.000000043 0.000218367 16 8 0.003499891 -0.000000567 0.000225314 17 8 -0.000716504 -0.000001147 -0.002560897 18 1 -0.000028348 -0.000038946 0.000203213 19 1 -0.000028327 0.000039154 0.000203117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003499891 RMS 0.000790991 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000005 at pt 49 Maximum DWI gradient std dev = 0.004215881 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.50252 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699203 0.712190 -0.369151 2 6 0 -0.699308 -0.712486 -0.368400 3 6 0 -1.872979 -1.412926 -0.116204 4 6 0 -3.046976 -0.697017 0.168263 5 6 0 -3.046869 0.697631 0.167546 6 6 0 -1.872766 1.413068 -0.117670 7 6 0 0.660620 1.318347 -0.496079 8 6 0 0.660429 -1.318976 -0.494656 9 1 0 -1.879858 -2.501056 -0.111298 10 1 0 -3.961777 -1.240989 0.401210 11 1 0 -3.961586 1.241983 0.399941 12 1 0 -1.879481 2.501204 -0.113892 13 1 0 0.905117 1.594060 -1.539300 14 1 0 0.904899 -1.595859 -1.537573 15 16 0 1.686003 -0.000045 0.139740 16 8 0 1.612799 0.000747 1.583118 17 8 0 2.983588 -0.000487 -0.493292 18 1 0 0.759591 2.264883 0.066859 19 1 0 0.759255 -2.264914 0.069312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424676 0.000000 3 C 2.440871 1.389865 0.000000 4 C 2.790468 2.408275 1.404178 0.000000 5 C 2.408276 2.790468 2.431663 1.394648 0.000000 6 C 1.389865 2.440871 2.825995 2.431662 1.404178 7 C 1.494207 2.447445 3.744768 4.271921 3.817219 8 C 2.447445 1.494207 2.563242 3.817217 4.271917 9 H 3.432985 2.158422 1.088163 2.166767 3.416324 10 H 3.879788 3.393424 2.158786 1.089510 2.156364 11 H 3.393424 3.879788 3.417195 2.156364 1.089510 12 H 2.158421 3.432985 3.914136 3.416324 2.166767 13 H 2.172737 3.043902 4.334165 4.876868 4.397170 14 H 3.043920 2.172739 3.125758 4.397170 4.876884 15 S 2.540759 2.540765 3.837720 4.784106 4.784099 16 O 3.108514 3.108530 4.127567 4.919572 4.919552 17 O 3.753168 3.753167 5.071827 6.106596 6.106594 18 H 2.174636 3.344034 4.526613 4.824219 4.117713 19 H 3.344025 2.174634 2.772897 4.117704 4.824200 6 7 8 9 10 6 C 0.000000 7 C 2.563242 0.000000 8 C 3.744765 2.637324 0.000000 9 H 3.914136 4.603252 2.827955 0.000000 10 H 3.417195 5.359280 4.708869 2.486931 0.000000 11 H 2.158786 4.708871 5.359276 4.313386 2.482972 12 H 1.088163 2.827955 4.603249 5.002261 4.313386 13 H 3.125769 1.106394 3.104341 5.154149 5.957327 14 H 4.334189 3.104349 1.106394 3.257071 5.250653 15 S 3.837706 1.787131 1.787131 4.362733 5.788414 16 O 4.127529 2.639276 2.639284 4.618302 5.832213 17 O 5.071825 2.671238 2.671233 5.481959 7.111757 18 H 2.772895 1.105724 3.628937 5.450928 5.890183 19 H 4.526594 3.628934 1.105724 2.655805 4.842182 11 12 13 14 15 11 H 0.000000 12 H 2.486931 0.000000 13 H 5.250658 3.257098 0.000000 14 H 5.957347 5.154180 3.189920 0.000000 15 S 5.788402 4.362712 2.443385 2.443384 0.000000 16 O 5.832181 4.618241 3.576165 3.576169 1.445234 17 O 7.111754 5.481956 2.820772 2.820760 1.443765 18 H 4.842188 2.655790 1.746691 4.183378 2.448153 19 H 5.890160 5.450906 4.183371 1.746691 2.448153 16 17 18 19 16 O 0.000000 17 O 2.488081 0.000000 18 H 2.855402 3.223637 0.000000 19 H 2.855410 3.223634 4.529798 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4727569 0.7163082 0.6393007 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2516282707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000342 0.000000 0.000212 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936768953850E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.38D-04 Max=7.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.86D-05 Max=4.29D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.70D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.45D-06 Max=2.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=7.06D-08 Max=8.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.38D-08 Max=2.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.71D-09 Max=3.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207299 -0.000002320 0.001052873 2 6 -0.000207247 0.000003547 0.001052966 3 6 -0.000469787 0.000041492 -0.000143285 4 6 -0.000796873 -0.000012545 -0.001534159 5 6 -0.000797006 0.000011064 -0.001534555 6 6 -0.000469966 -0.000041536 -0.000143815 7 6 -0.000225014 0.000149954 0.001540546 8 6 -0.000225014 -0.000148158 0.001540417 9 1 -0.000038952 0.000003504 -0.000013128 10 1 -0.000077236 0.000004218 -0.000227404 11 1 -0.000077250 -0.000004452 -0.000227466 12 1 -0.000038979 -0.000003509 -0.000013210 13 1 -0.000040656 0.000098989 0.000159041 14 1 -0.000040682 -0.000098775 0.000159104 15 16 0.001111639 -0.000000032 0.000218115 16 8 0.003396068 -0.000000537 0.000192208 17 8 -0.000739866 -0.000001107 -0.002475683 18 1 -0.000027951 -0.000039589 0.000198763 19 1 -0.000027931 0.000039792 0.000198671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003396068 RMS 0.000766242 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004372261 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.74688 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.700461 0.712108 -0.362143 2 6 0 -0.700565 -0.712396 -0.361391 3 6 0 -1.876053 -1.412785 -0.117198 4 6 0 -3.052312 -0.697029 0.158015 5 6 0 -3.052206 0.697633 0.157296 6 6 0 -1.875842 1.412927 -0.118667 7 6 0 0.659060 1.319324 -0.485715 8 6 0 0.658869 -1.319941 -0.484293 9 1 0 -1.882920 -2.500925 -0.112376 10 1 0 -3.968978 -1.241040 0.383406 11 1 0 -3.968788 1.242016 0.382131 12 1 0 -1.882545 2.501072 -0.114976 13 1 0 0.902077 1.602269 -1.527485 14 1 0 0.901857 -1.604052 -1.525751 15 16 0 1.688685 -0.000045 0.140251 16 8 0 1.629847 0.000744 1.584264 17 8 0 2.979984 -0.000492 -0.505824 18 1 0 0.757375 2.262482 0.083234 19 1 0 0.757040 -2.262495 0.085681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424504 0.000000 3 C 2.440735 1.389945 0.000000 4 C 2.790598 2.408471 1.404148 0.000000 5 C 2.408471 2.790597 2.431573 1.394662 0.000000 6 C 1.389945 2.440735 2.825712 2.431573 1.404148 7 C 1.494080 2.447840 3.745266 4.272510 3.817519 8 C 2.447840 1.494080 2.563047 3.817518 4.272507 9 H 3.432809 2.158427 1.088173 2.166710 3.416245 10 H 3.879927 3.393628 2.158803 1.089507 2.156398 11 H 3.393628 3.879927 3.417138 2.156398 1.089507 12 H 2.158427 3.432809 3.913863 3.416245 2.166710 13 H 2.172219 3.047279 4.335605 4.874923 4.392403 14 H 3.047295 2.172220 3.120480 4.392404 4.874938 15 S 2.543144 2.543148 3.843107 4.791988 4.791982 16 O 3.118473 3.118488 4.145404 4.944056 4.944038 17 O 3.751549 3.751548 5.072150 6.108555 6.108553 18 H 2.174236 3.342631 4.525782 4.824729 4.119119 19 H 3.342622 2.174234 2.774230 4.119112 4.824712 6 7 8 9 10 6 C 0.000000 7 C 2.563047 0.000000 8 C 3.745264 2.639265 0.000000 9 H 3.913863 4.603840 2.827320 0.000000 10 H 3.417138 5.359997 4.709149 2.486915 0.000000 11 H 2.158803 4.709151 5.359992 4.313350 2.483057 12 H 1.088173 2.827319 4.603838 5.001998 4.313350 13 H 3.120489 1.106526 3.112348 5.157029 5.955089 14 H 4.335627 3.112355 1.106526 3.249153 5.244205 15 S 3.843095 1.786812 1.786813 4.367446 5.797270 16 O 4.145370 2.639298 2.639306 4.634271 5.859260 17 O 5.072148 2.670021 2.670016 5.482226 7.114616 18 H 2.774228 1.105855 3.628435 5.449722 5.890940 19 H 4.525766 3.628433 1.105856 2.658094 4.844301 11 12 13 14 15 11 H 0.000000 12 H 2.486915 0.000000 13 H 5.244210 3.249177 0.000000 14 H 5.955107 5.157057 3.206322 0.000000 15 S 5.797260 4.367427 2.442848 2.442847 0.000000 16 O 5.859232 4.634216 3.574564 3.574568 1.445211 17 O 7.114613 5.482224 2.816084 2.816073 1.443907 18 H 4.844306 2.658080 1.746778 4.190441 2.447370 19 H 5.890920 5.449702 4.190435 1.746778 2.447370 16 17 18 19 16 O 0.000000 17 O 2.488240 0.000000 18 H 2.851273 3.226148 0.000000 19 H 2.851280 3.226145 4.524978 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4755638 0.7145590 0.6375935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1544096534 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000335 0.000000 0.000220 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940641326769E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.39D-04 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.60D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.85D-05 Max=4.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.65D-06 Max=8.25D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.46D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.75D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 40 RMS=7.03D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.32D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=3.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201739 -0.000002000 0.001013815 2 6 -0.000201693 0.000003175 0.001013898 3 6 -0.000447682 0.000040639 -0.000144493 4 6 -0.000750793 -0.000012536 -0.001484732 5 6 -0.000750909 0.000011096 -0.001485091 6 6 -0.000447839 -0.000040692 -0.000144967 7 6 -0.000217895 0.000145912 0.001504999 8 6 -0.000217898 -0.000144171 0.001504894 9 1 -0.000037101 0.000003434 -0.000013330 10 1 -0.000071871 0.000004165 -0.000219589 11 1 -0.000071883 -0.000004391 -0.000219645 12 1 -0.000037124 -0.000003440 -0.000013404 13 1 -0.000038795 0.000096814 0.000157005 14 1 -0.000038819 -0.000096607 0.000157069 15 16 0.001055254 -0.000000019 0.000216667 16 8 0.003292308 -0.000000510 0.000159822 17 8 -0.000760524 -0.000001070 -0.002391277 18 1 -0.000027508 -0.000040205 0.000194222 19 1 -0.000027489 0.000040405 0.000194135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003292308 RMS 0.000741869 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004541022 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.99124 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701721 0.712026 -0.355177 2 6 0 -0.701825 -0.712305 -0.354425 3 6 0 -1.879075 -1.412644 -0.118229 4 6 0 -3.057505 -0.697042 0.147777 5 6 0 -3.057399 0.697636 0.147056 6 6 0 -1.878865 1.412786 -0.119702 7 6 0 0.657498 1.320302 -0.475266 8 6 0 0.657308 -1.320907 -0.473844 9 1 0 -1.885929 -2.500794 -0.113500 10 1 0 -3.975959 -1.241091 0.365654 11 1 0 -3.975771 1.242049 0.364375 12 1 0 -1.885556 2.500941 -0.116107 13 1 0 0.899096 1.610577 -1.515487 14 1 0 0.898873 -1.612344 -1.513748 15 16 0 1.691307 -0.000045 0.140774 16 8 0 1.646906 0.000742 1.585283 17 8 0 2.976164 -0.000498 -0.518325 18 1 0 0.755128 2.259982 0.099780 19 1 0 0.754795 -2.259978 0.102221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424331 0.000000 3 C 2.440600 1.390029 0.000000 4 C 2.790726 2.408665 1.404116 0.000000 5 C 2.408665 2.790726 2.431483 1.394678 0.000000 6 C 1.390029 2.440600 2.825430 2.431483 1.404116 7 C 1.493954 2.448235 3.745755 4.273067 3.817782 8 C 2.448235 1.493954 2.562834 3.817781 4.273065 9 H 3.432633 2.158435 1.088182 2.166652 3.416166 10 H 3.880064 3.393830 2.158818 1.089504 2.156432 11 H 3.393830 3.880064 3.417080 2.156432 1.089504 12 H 2.158434 3.432633 3.913591 3.416166 2.166652 13 H 2.171711 3.050704 4.337099 4.873011 4.387637 14 H 3.050718 2.171712 3.115181 4.387638 4.873025 15 S 2.545505 2.545509 3.848395 4.799694 4.799688 16 O 3.128476 3.128488 4.163191 4.968381 4.968365 17 O 3.749819 3.749818 5.072236 6.110157 6.110156 18 H 2.173836 3.341183 4.524902 4.825190 4.120501 19 H 3.341176 2.173834 2.775580 4.120494 4.825175 6 7 8 9 10 6 C 0.000000 7 C 2.562834 0.000000 8 C 3.745753 2.641210 0.000000 9 H 3.913591 4.604419 2.826664 0.000000 10 H 3.417080 5.360673 4.709383 2.486900 0.000000 11 H 2.158818 4.709385 5.360669 4.313315 2.483140 12 H 1.088182 2.826664 4.604417 5.001736 4.313315 13 H 3.115189 1.106657 3.120430 5.159971 5.952887 14 H 4.337119 3.120436 1.106657 3.241166 5.237745 15 S 3.848385 1.786500 1.786501 4.372072 5.805917 16 O 4.163161 2.639324 2.639331 4.650212 5.886107 17 O 5.072236 2.668816 2.668811 5.482272 7.117057 18 H 2.775578 1.105987 3.627862 5.448455 5.891637 19 H 4.524887 3.627859 1.105987 2.660442 4.846397 11 12 13 14 15 11 H 0.000000 12 H 2.486900 0.000000 13 H 5.237750 3.241188 0.000000 14 H 5.952903 5.159996 3.222921 0.000000 15 S 5.805908 4.372056 2.442315 2.442314 0.000000 16 O 5.886082 4.650163 3.572894 3.572897 1.445192 17 O 7.117056 5.482271 2.811424 2.811414 1.444046 18 H 4.846402 2.660429 1.746867 4.197504 2.446596 19 H 5.891619 5.448438 4.197499 1.746867 2.446597 16 17 18 19 16 O 0.000000 17 O 2.488392 0.000000 18 H 2.847131 3.228749 0.000000 19 H 2.847137 3.228747 4.519960 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4782700 0.7128502 0.6359274 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0592211231 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000329 0.000000 0.000227 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.944391981956E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.41D-04 Max=7.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.59D-04 Max=1.53D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.26D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.60D-06 Max=8.20D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.48D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.76D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.99D-08 Max=7.45D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.26D-08 Max=2.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000196018 -0.000001679 0.000976028 2 6 -0.000195978 0.000002806 0.000976106 3 6 -0.000426109 0.000039793 -0.000144964 4 6 -0.000706569 -0.000012547 -0.001436334 5 6 -0.000706670 0.000011149 -0.001436656 6 6 -0.000426244 -0.000039855 -0.000145385 7 6 -0.000210771 0.000141810 0.001469207 8 6 -0.000210775 -0.000140120 0.001469124 9 1 -0.000035284 0.000003366 -0.000013433 10 1 -0.000066744 0.000004117 -0.000211984 11 1 -0.000066754 -0.000004336 -0.000212034 12 1 -0.000035305 -0.000003373 -0.000013500 13 1 -0.000037027 0.000094570 0.000154902 14 1 -0.000037050 -0.000094368 0.000154968 15 16 0.001001021 -0.000000010 0.000214288 16 8 0.003188939 -0.000000483 0.000128332 17 8 -0.000778626 -0.000001034 -0.002307771 18 1 -0.000027025 -0.000040793 0.000189594 19 1 -0.000027008 0.000040987 0.000189511 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188939 RMS 0.000717880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004722664 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.23560 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702982 0.711943 -0.348250 2 6 0 -0.703086 -0.712214 -0.347497 3 6 0 -1.882044 -1.412505 -0.119295 4 6 0 -3.062555 -0.697056 0.137548 5 6 0 -3.062450 0.697641 0.136825 6 6 0 -1.881834 1.412646 -0.120771 7 6 0 0.655937 1.321282 -0.464732 8 6 0 0.655746 -1.321875 -0.463311 9 1 0 -1.888882 -2.500665 -0.114668 10 1 0 -3.982726 -1.241140 0.347952 11 1 0 -3.982539 1.242081 0.346668 12 1 0 -1.888512 2.500811 -0.117280 13 1 0 0.896170 1.618979 -1.503309 14 1 0 0.895945 -1.620730 -1.501563 15 16 0 1.693869 -0.000045 0.141307 16 8 0 1.663969 0.000739 1.586173 17 8 0 2.972128 -0.000504 -0.530791 18 1 0 0.752853 2.257381 0.116494 19 1 0 0.752521 -2.257359 0.118928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424157 0.000000 3 C 2.440468 1.390116 0.000000 4 C 2.790853 2.408857 1.404080 0.000000 5 C 2.408857 2.790853 2.431393 1.394697 0.000000 6 C 1.390116 2.440468 2.825151 2.431393 1.404080 7 C 1.493828 2.448631 3.746233 4.273594 3.818010 8 C 2.448631 1.493828 2.562603 3.818009 4.273592 9 H 3.432458 2.158443 1.088191 2.166593 3.416090 10 H 3.880200 3.394032 2.158832 1.089501 2.156468 11 H 3.394032 3.880200 3.417020 2.156468 1.089501 12 H 2.158443 3.432458 3.913321 3.416090 2.166593 13 H 2.171213 3.054175 4.338647 4.871133 4.382873 14 H 3.054188 2.171214 3.109862 4.382874 4.871145 15 S 2.547839 2.547843 3.853583 4.807224 4.807219 16 O 3.138512 3.138524 4.180920 4.992541 4.992527 17 O 3.747978 3.747977 5.072087 6.111404 6.111404 18 H 2.173436 3.339692 4.523974 4.825607 4.121862 19 H 3.339685 2.173434 2.776952 4.121856 4.825594 6 7 8 9 10 6 C 0.000000 7 C 2.562604 0.000000 8 C 3.746231 2.643158 0.000000 9 H 3.913321 4.604989 2.825992 0.000000 10 H 3.417020 5.361311 4.709574 2.486886 0.000000 11 H 2.158832 4.709576 5.361308 4.313279 2.483221 12 H 1.088191 2.825991 4.604988 5.001476 4.313279 13 H 3.109870 1.106787 3.128582 5.162975 5.950721 14 H 4.338665 3.128588 1.106787 3.233114 5.231274 15 S 3.853574 1.786195 1.786196 4.376611 5.814357 16 O 4.180892 2.639351 2.639357 4.666116 5.912751 17 O 5.072086 2.667626 2.667622 5.482097 7.119085 18 H 2.776950 1.106118 3.627213 5.447128 5.892278 19 H 4.523960 3.627211 1.106118 2.662852 4.848476 11 12 13 14 15 11 H 0.000000 12 H 2.486886 0.000000 13 H 5.231278 3.233134 0.000000 14 H 5.950736 5.162997 3.239710 0.000000 15 S 5.814349 4.376596 2.441788 2.441787 0.000000 16 O 5.912729 4.666072 3.571151 3.571154 1.445176 17 O 7.119084 5.482097 2.806799 2.806790 1.444183 18 H 4.848480 2.662840 1.746957 4.204561 2.445833 19 H 5.892261 5.447112 4.204556 1.746957 2.445833 16 17 18 19 16 O 0.000000 17 O 2.488538 0.000000 18 H 2.842977 3.231440 0.000000 19 H 2.842983 3.231437 4.514741 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4808790 0.7111818 0.6343019 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9660810413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000323 0.000000 0.000235 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.948022855525E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.42D-04 Max=7.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.84D-05 Max=4.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.58D-06 Max=8.14D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.49D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.77D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.96D-08 Max=7.03D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.56D-09 Max=3.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190214 -0.000001310 0.000939408 2 6 -0.000190179 0.000002389 0.000939475 3 6 -0.000405026 0.000038955 -0.000144842 4 6 -0.000664165 -0.000012513 -0.001388875 5 6 -0.000664253 0.000011155 -0.001389168 6 6 -0.000405144 -0.000039023 -0.000145221 7 6 -0.000203663 0.000137647 0.001433203 8 6 -0.000203670 -0.000136007 0.001433140 9 1 -0.000033510 0.000003299 -0.000013459 10 1 -0.000061847 0.000004074 -0.000204574 11 1 -0.000061855 -0.000004285 -0.000204619 12 1 -0.000033527 -0.000003306 -0.000013519 13 1 -0.000035348 0.000092261 0.000152735 14 1 -0.000035370 -0.000092066 0.000152801 15 16 0.000948821 -0.000000002 0.000211213 16 8 0.003086206 -0.000000458 0.000097894 17 8 -0.000794247 -0.000000999 -0.002225284 18 1 -0.000026512 -0.000041347 0.000184885 19 1 -0.000026495 0.000041537 0.000184807 ------------------------------------------------------------------- Cartesian Forces: Max 0.003086206 RMS 0.000694284 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.004915865 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.47997 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704243 0.711859 -0.341359 2 6 0 -0.704347 -0.712123 -0.340606 3 6 0 -1.884956 -1.412366 -0.120393 4 6 0 -3.067463 -0.697072 0.127328 5 6 0 -3.067360 0.697646 0.126603 6 6 0 -1.884748 1.412506 -0.121872 7 6 0 0.654375 1.322263 -0.454116 8 6 0 0.654184 -1.322843 -0.452695 9 1 0 -1.891779 -2.500536 -0.115874 10 1 0 -3.989281 -1.241189 0.330297 11 1 0 -3.989095 1.242112 0.329009 12 1 0 -1.891410 2.500681 -0.118491 13 1 0 0.893298 1.627474 -1.490951 14 1 0 0.893071 -1.629209 -1.489197 15 16 0 1.696371 -0.000045 0.141848 16 8 0 1.681032 0.000737 1.586930 17 8 0 2.967879 -0.000509 -0.543220 18 1 0 0.750552 2.254676 0.133372 19 1 0 0.750221 -2.254637 0.135800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423983 0.000000 3 C 2.440337 1.390206 0.000000 4 C 2.790979 2.409047 1.404042 0.000000 5 C 2.409047 2.790979 2.431303 1.394718 0.000000 6 C 1.390206 2.440337 2.824873 2.431303 1.404042 7 C 1.493703 2.449028 3.746701 4.274093 3.818205 8 C 2.449028 1.493703 2.562357 3.818204 4.274091 9 H 3.432283 2.158453 1.088201 2.166533 3.416014 10 H 3.880334 3.394232 2.158843 1.089498 2.156504 11 H 3.394232 3.880333 3.416960 2.156504 1.089498 12 H 2.158453 3.432283 3.913053 3.416014 2.166533 13 H 2.170725 3.057692 4.340248 4.869288 4.378112 14 H 3.057703 2.170727 3.104526 4.378113 4.869300 15 S 2.550146 2.550149 3.858669 4.814579 4.814575 16 O 3.148576 3.148586 4.198581 5.016531 5.016519 17 O 3.746025 3.746023 5.071699 6.112299 6.112298 18 H 2.173035 3.338156 4.522997 4.825981 4.123207 19 H 3.338150 2.173034 2.778348 4.123202 4.825969 6 7 8 9 10 6 C 0.000000 7 C 2.562358 0.000000 8 C 3.746700 2.645106 0.000000 9 H 3.913053 4.605551 2.825303 0.000000 10 H 3.416960 5.361914 4.709725 2.486873 0.000000 11 H 2.158843 4.709726 5.361912 4.313243 2.483301 12 H 1.088201 2.825303 4.605549 5.001218 4.313243 13 H 3.104533 1.106917 3.136802 5.166039 5.948592 14 H 4.340264 3.136807 1.106917 3.224999 5.224795 15 S 3.858661 1.785896 1.785897 4.381061 5.822592 16 O 4.198557 2.639379 2.639384 4.681974 5.939188 17 O 5.071700 2.666452 2.666448 5.481700 7.120701 18 H 2.778346 1.106249 3.626487 5.445740 5.892866 19 H 4.522985 3.626485 1.106249 2.665328 4.850545 11 12 13 14 15 11 H 0.000000 12 H 2.486873 0.000000 13 H 5.224798 3.225017 0.000000 14 H 5.948605 5.166059 3.256684 0.000000 15 S 5.822586 4.381048 2.441265 2.441265 0.000000 16 O 5.939168 4.681936 3.569334 3.569337 1.445164 17 O 7.120701 5.481700 2.802215 2.802207 1.444317 18 H 4.850548 2.665317 1.747049 4.211604 2.445080 19 H 5.892851 5.445726 4.211599 1.747049 2.445080 16 17 18 19 16 O 0.000000 17 O 2.488677 0.000000 18 H 2.838815 3.234220 0.000000 19 H 2.838820 3.234218 4.509314 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4833934 0.7095534 0.6327168 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8750008361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000316 0.000000 0.000243 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.951535886999E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.07D-03 Max=3.87D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.43D-04 Max=7.78D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.83D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.56D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.51D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.78D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.93D-08 Max=6.88D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.22D-08 Max=1.87D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184333 -0.000000927 0.000903842 2 6 -0.000184302 0.000001963 0.000903906 3 6 -0.000384512 0.000038126 -0.000144222 4 6 -0.000623492 -0.000012484 -0.001342322 5 6 -0.000623566 0.000011167 -0.001342585 6 6 -0.000384613 -0.000038201 -0.000144557 7 6 -0.000196587 0.000133407 0.001397049 8 6 -0.000196591 -0.000131818 0.001397004 9 1 -0.000031779 0.000003232 -0.000013419 10 1 -0.000057168 0.000004034 -0.000197337 11 1 -0.000057175 -0.000004238 -0.000197377 12 1 -0.000031793 -0.000003240 -0.000013472 13 1 -0.000033746 0.000089891 0.000150512 14 1 -0.000033767 -0.000089703 0.000150578 15 16 0.000898614 0.000000008 0.000207564 16 8 0.002984300 -0.000000437 0.000068571 17 8 -0.000807560 -0.000000965 -0.002143864 18 1 -0.000025972 -0.000041869 0.000180102 19 1 -0.000025957 0.000042055 0.000180028 ------------------------------------------------------------------- Cartesian Forces: Max 0.002984300 RMS 0.000671086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 49 Maximum DWI gradient std dev = 0.005123965 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.72433 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705503 0.711776 -0.334504 2 6 0 -0.705607 -0.712032 -0.333750 3 6 0 -1.887813 -1.412229 -0.121522 4 6 0 -3.072231 -0.697088 0.117117 5 6 0 -3.072128 0.697653 0.116389 6 6 0 -1.887605 1.412368 -0.123003 7 6 0 0.652815 1.323242 -0.443418 8 6 0 0.652624 -1.323811 -0.441997 9 1 0 -1.894617 -2.500408 -0.117115 10 1 0 -3.995625 -1.241237 0.312685 11 1 0 -3.995440 1.242142 0.311393 12 1 0 -1.894249 2.500553 -0.119736 13 1 0 0.890479 1.636058 -1.478411 14 1 0 0.890250 -1.637777 -1.476651 15 16 0 1.698814 -0.000045 0.142396 16 8 0 1.698090 0.000735 1.587551 17 8 0 2.963417 -0.000515 -0.555607 18 1 0 0.748226 2.251866 0.150408 19 1 0 0.747896 -2.251808 0.152831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423808 0.000000 3 C 2.440208 1.390298 0.000000 4 C 2.791104 2.409236 1.404002 0.000000 5 C 2.409236 2.791104 2.431214 1.394741 0.000000 6 C 1.390298 2.440208 2.824598 2.431214 1.404002 7 C 1.493580 2.449424 3.747160 4.274564 3.818369 8 C 2.449424 1.493580 2.562097 3.818368 4.274563 9 H 3.432110 2.158464 1.088210 2.166473 3.415940 10 H 3.880466 3.394430 2.158853 1.089496 2.156541 11 H 3.394430 3.880465 3.416898 2.156541 1.089496 12 H 2.158464 3.432110 3.912787 3.415940 2.166473 13 H 2.170248 3.061252 4.341901 4.867479 4.373356 14 H 3.061262 2.170249 3.099174 4.373357 4.867489 15 S 2.552423 2.552426 3.863652 4.821761 4.821757 16 O 3.158660 3.158669 4.216170 5.040347 5.040336 17 O 3.743958 3.743956 5.071074 6.112841 6.112840 18 H 2.172636 3.336575 4.521973 4.826317 4.124541 19 H 3.336569 2.172634 2.779770 4.124537 4.826306 6 7 8 9 10 6 C 0.000000 7 C 2.562097 0.000000 8 C 3.747159 2.647053 0.000000 9 H 3.912787 4.606103 2.824600 0.000000 10 H 3.416898 5.362484 4.709839 2.486860 0.000000 11 H 2.158853 4.709840 5.362482 4.313207 2.483379 12 H 1.088210 2.824600 4.606102 5.000962 4.313207 13 H 3.099180 1.107045 3.145084 5.169162 5.946500 14 H 4.341915 3.145088 1.107045 3.216824 5.218308 15 S 3.863645 1.785604 1.785605 4.385420 5.830625 16 O 4.216149 2.639405 2.639410 4.697781 5.965414 17 O 5.071075 2.665296 2.665292 5.481080 7.121909 18 H 2.779769 1.106379 3.625679 5.444291 5.893405 19 H 4.521962 3.625677 1.106380 2.667873 4.852607 11 12 13 14 15 11 H 0.000000 12 H 2.486860 0.000000 13 H 5.218311 3.216840 0.000000 14 H 5.946512 5.169180 3.273835 0.000000 15 S 5.830619 4.385409 2.440749 2.440749 0.000000 16 O 5.965396 4.697747 3.567442 3.567444 1.445155 17 O 7.121908 5.481081 2.797679 2.797672 1.444448 18 H 4.852610 2.667864 1.747143 4.218627 2.444338 19 H 5.893392 5.444278 4.218623 1.747143 2.444338 16 17 18 19 16 O 0.000000 17 O 2.488811 0.000000 18 H 2.834645 3.237089 0.000000 19 H 2.834650 3.237088 4.503675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4858159 0.7079652 0.6311716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7859913425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000310 0.000000 0.000250 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.954933019822E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.45D-04 Max=7.88D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.82D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.54D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.52D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.79D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.90D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.53D-09 Max=3.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178374 -0.000000593 0.000869261 2 6 -0.000178347 0.000001586 0.000869317 3 6 -0.000364632 0.000037306 -0.000143174 4 6 -0.000584462 -0.000012503 -0.001296632 5 6 -0.000584527 0.000011227 -0.001296864 6 6 -0.000364719 -0.000037386 -0.000143468 7 6 -0.000189565 0.000129127 0.001360779 8 6 -0.000189573 -0.000127587 0.001360752 9 1 -0.000030094 0.000003166 -0.000013328 10 1 -0.000052702 0.000003996 -0.000190269 11 1 -0.000052708 -0.000004194 -0.000190303 12 1 -0.000030107 -0.000003174 -0.000013374 13 1 -0.000032216 0.000087461 0.000148232 14 1 -0.000032236 -0.000087276 0.000148299 15 16 0.000850333 0.000000012 0.000203477 16 8 0.002883368 -0.000000415 0.000040464 17 8 -0.000818631 -0.000000931 -0.002063608 18 1 -0.000025411 -0.000042355 0.000175255 19 1 -0.000025396 0.000042536 0.000175183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002883368 RMS 0.000648291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005345679 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.96869 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706761 0.711692 -0.327683 2 6 0 -0.706864 -0.711941 -0.326929 3 6 0 -1.890612 -1.412093 -0.122679 4 6 0 -3.076859 -0.697105 0.106913 5 6 0 -3.076756 0.697660 0.106184 6 6 0 -1.890405 1.412232 -0.124162 7 6 0 0.651255 1.324220 -0.432640 8 6 0 0.651064 -1.324777 -0.431220 9 1 0 -1.897396 -2.500282 -0.118388 10 1 0 -4.001761 -1.241284 0.295117 11 1 0 -4.001577 1.242171 0.293822 12 1 0 -1.897029 2.500426 -0.121014 13 1 0 0.887711 1.644727 -1.465691 14 1 0 0.887480 -1.646430 -1.463924 15 16 0 1.701198 -0.000045 0.142951 16 8 0 1.715139 0.000732 1.588033 17 8 0 2.958742 -0.000520 -0.567950 18 1 0 0.745876 2.248947 0.167601 19 1 0 0.745547 -2.248871 0.170017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423634 0.000000 3 C 2.440081 1.390392 0.000000 4 C 2.791227 2.409422 1.403959 0.000000 5 C 2.409422 2.791227 2.431126 1.394765 0.000000 6 C 1.390392 2.440080 2.824325 2.431126 1.403959 7 C 1.493457 2.449819 3.747609 4.275010 3.818505 8 C 2.449820 1.493457 2.561823 3.818504 4.275009 9 H 3.431938 2.158476 1.088219 2.166412 3.415868 10 H 3.880596 3.394627 2.158861 1.089493 2.156579 11 H 3.394627 3.880596 3.416835 2.156579 1.089493 12 H 2.158476 3.431937 3.912524 3.415868 2.166412 13 H 2.169782 3.064854 4.343605 4.865704 4.368607 14 H 3.064863 2.169783 3.093808 4.368607 4.865713 15 S 2.554668 2.554671 3.868531 4.828770 4.828766 16 O 3.168759 3.168767 4.233680 5.063984 5.063975 17 O 3.741776 3.741775 5.070210 6.113031 6.113031 18 H 2.172237 3.334947 4.520901 4.826615 4.125867 19 H 3.334942 2.172236 2.781223 4.125863 4.826606 6 7 8 9 10 6 C 0.000000 7 C 2.561824 0.000000 8 C 3.747608 2.648997 0.000000 9 H 3.912524 4.606647 2.823885 0.000000 10 H 3.416835 5.363022 4.709917 2.486849 0.000000 11 H 2.158861 4.709918 5.363020 4.313172 2.483455 12 H 1.088219 2.823885 4.606645 5.000708 4.313172 13 H 3.093813 1.107172 3.153424 5.172344 5.944446 14 H 4.343618 3.153428 1.107172 3.208592 5.211818 15 S 3.868525 1.785319 1.785319 4.389687 5.838456 16 O 4.233661 2.639430 2.639434 4.713528 5.991426 17 O 5.070211 2.664159 2.664156 5.480236 7.122709 18 H 2.781222 1.106509 3.624787 5.442780 5.893898 19 H 4.520891 3.624785 1.106509 2.670493 4.854670 11 12 13 14 15 11 H 0.000000 12 H 2.486849 0.000000 13 H 5.211820 3.208606 0.000000 14 H 5.944457 5.172360 3.291157 0.000000 15 S 5.838450 4.389678 2.440239 2.440239 0.000000 16 O 5.991410 4.713499 3.565472 3.565474 1.445149 17 O 7.122708 5.480237 2.793197 2.793190 1.444576 18 H 4.854672 2.670485 1.747239 4.225623 2.443607 19 H 5.893886 5.442769 4.225619 1.747238 2.443607 16 17 18 19 16 O 0.000000 17 O 2.488938 0.000000 18 H 2.830472 3.240049 0.000000 19 H 2.830476 3.240047 4.497819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4881487 0.7064168 0.6296660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6990596847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000304 0.000000 0.000258 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.958216200491E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.46D-04 Max=7.98D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.81D-05 Max=4.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.51D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.54D-06 Max=2.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.80D-07 Max=3.72D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.87D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.21D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.52D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172449 -0.000000145 0.000835624 2 6 -0.000172425 0.000001095 0.000835674 3 6 -0.000345217 0.000036493 -0.000141800 4 6 -0.000547118 -0.000012414 -0.001251752 5 6 -0.000547174 0.000011176 -0.001251962 6 6 -0.000345290 -0.000036576 -0.000142056 7 6 -0.000182603 0.000124795 0.001324444 8 6 -0.000182611 -0.000123302 0.001324429 9 1 -0.000028459 0.000003101 -0.000013196 10 1 -0.000048440 0.000003961 -0.000183357 11 1 -0.000048444 -0.000004152 -0.000183387 12 1 -0.000028470 -0.000003110 -0.000013237 13 1 -0.000030753 0.000084978 0.000145902 14 1 -0.000030771 -0.000084800 0.000145968 15 16 0.000803915 0.000000019 0.000199041 16 8 0.002783531 -0.000000396 0.000013604 17 8 -0.000827569 -0.000000899 -0.001984566 18 1 -0.000024832 -0.000042806 0.000170349 19 1 -0.000024819 0.000042982 0.000170280 ------------------------------------------------------------------- Cartesian Forces: Max 0.002783531 RMS 0.000625900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005582625 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.21305 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708015 0.711609 -0.320897 2 6 0 -0.708118 -0.711850 -0.320142 3 6 0 -1.893352 -1.411958 -0.123863 4 6 0 -3.081347 -0.697123 0.096718 5 6 0 -3.081244 0.697668 0.095987 6 6 0 -1.893145 1.412096 -0.125349 7 6 0 0.649698 1.325196 -0.421784 8 6 0 0.649507 -1.325740 -0.420363 9 1 0 -1.900113 -2.500157 -0.119691 10 1 0 -4.007691 -1.241330 0.277591 11 1 0 -4.007508 1.242200 0.276292 12 1 0 -1.899748 2.500300 -0.122321 13 1 0 0.884993 1.653478 -1.452791 14 1 0 0.884761 -1.655165 -1.451015 15 16 0 1.703522 -0.000045 0.143512 16 8 0 1.732175 0.000730 1.588375 17 8 0 2.953856 -0.000526 -0.580246 18 1 0 0.743504 2.245918 0.184945 19 1 0 0.743176 -2.245823 0.187355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423460 0.000000 3 C 2.439955 1.390487 0.000000 4 C 2.791350 2.409607 1.403915 0.000000 5 C 2.409607 2.791350 2.431038 1.394791 0.000000 6 C 1.390487 2.439955 2.824055 2.431037 1.403915 7 C 1.493336 2.450214 3.748049 4.275431 3.818613 8 C 2.450214 1.493336 2.561538 3.818613 4.275430 9 H 3.431767 2.158489 1.088228 2.166351 3.415797 10 H 3.880724 3.394822 2.158867 1.089490 2.156616 11 H 3.394822 3.880724 3.416772 2.156616 1.089490 12 H 2.158489 3.431767 3.912263 3.415797 2.166351 13 H 2.169326 3.068497 4.345359 4.863965 4.363866 14 H 3.068505 2.169327 3.088429 4.363866 4.863973 15 S 2.556881 2.556883 3.873305 4.835605 4.835603 16 O 3.178867 3.178874 4.251105 5.087439 5.087431 17 O 3.739478 3.739477 5.069107 6.112871 6.112871 18 H 2.171839 3.333273 4.519782 4.826879 4.127189 19 H 3.333269 2.171838 2.782709 4.127186 4.826871 6 7 8 9 10 6 C 0.000000 7 C 2.561538 0.000000 8 C 3.748048 2.650936 0.000000 9 H 3.912263 4.607181 2.823158 0.000000 10 H 3.416772 5.363529 4.709964 2.486838 0.000000 11 H 2.158867 4.709964 5.363528 4.313136 2.483530 12 H 1.088228 2.823158 4.607180 5.000457 4.313136 13 H 3.088433 1.107298 3.161819 5.175582 5.942431 14 H 4.345370 3.161822 1.107298 3.200306 5.205326 15 S 3.873299 1.785040 1.785040 4.393862 5.846086 16 O 4.251088 2.639451 2.639455 4.729212 6.017219 17 O 5.069108 2.663041 2.663039 5.479168 7.123104 18 H 2.782708 1.106638 3.623806 5.441208 5.894348 19 H 4.519773 3.623805 1.106639 2.673190 4.856736 11 12 13 14 15 11 H 0.000000 12 H 2.486838 0.000000 13 H 5.205328 3.200318 0.000000 14 H 5.942441 5.175597 3.308643 0.000000 15 S 5.846081 4.393853 2.439736 2.439735 0.000000 16 O 6.017206 4.729185 3.563423 3.563425 1.445147 17 O 7.123104 5.479169 2.788773 2.788767 1.444701 18 H 4.856739 2.673182 1.747336 4.232584 2.442888 19 H 5.894337 5.441197 4.232580 1.747336 2.442888 16 17 18 19 16 O 0.000000 17 O 2.489061 0.000000 18 H 2.826297 3.243097 0.000000 19 H 2.826301 3.243096 4.491742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4903940 0.7049082 0.6281999 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6142122258 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000297 0.000000 0.000265 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.961387377859E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.89D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.47D-04 Max=8.08D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.80D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.49D-06 Max=7.91D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.55D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.81D-07 Max=3.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.84D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.51D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166500 0.000000280 0.000802870 2 6 -0.000166479 0.000000630 0.000802916 3 6 -0.000326421 0.000035691 -0.000140119 4 6 -0.000511336 -0.000012347 -0.001207688 5 6 -0.000511384 0.000011149 -0.001207873 6 6 -0.000326484 -0.000035778 -0.000140343 7 6 -0.000175715 0.000120430 0.001288078 8 6 -0.000175725 -0.000118985 0.001288076 9 1 -0.000026874 0.000003037 -0.000013028 10 1 -0.000044375 0.000003927 -0.000176596 11 1 -0.000044379 -0.000004111 -0.000176622 12 1 -0.000026883 -0.000003045 -0.000013064 13 1 -0.000029353 0.000082447 0.000143524 14 1 -0.000029370 -0.000082274 0.000143591 15 16 0.000759311 0.000000024 0.000194329 16 8 0.002684885 -0.000000379 -0.000011964 17 8 -0.000834453 -0.000000866 -0.001906801 18 1 -0.000024240 -0.000043219 0.000165392 19 1 -0.000024226 0.000043390 0.000165325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684885 RMS 0.000603916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.005835523 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.45742 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.709265 0.711526 -0.314142 2 6 0 -0.709368 -0.711760 -0.313388 3 6 0 -1.896032 -1.411825 -0.125074 4 6 0 -3.085695 -0.697142 0.086531 5 6 0 -3.085593 0.697677 0.085799 6 6 0 -1.895826 1.411962 -0.126561 7 6 0 0.648143 1.326167 -0.410850 8 6 0 0.647952 -1.326699 -0.409430 9 1 0 -1.902769 -2.500033 -0.121023 10 1 0 -4.013416 -1.241375 0.260106 11 1 0 -4.013234 1.242227 0.258805 12 1 0 -1.902404 2.500175 -0.123656 13 1 0 0.882325 1.662307 -1.439710 14 1 0 0.882090 -1.663978 -1.437927 15 16 0 1.705788 -0.000045 0.144078 16 8 0 1.749194 0.000728 1.588574 17 8 0 2.948758 -0.000532 -0.592493 18 1 0 0.741111 2.242775 0.202436 19 1 0 0.740784 -2.242662 0.204841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423286 0.000000 3 C 2.439833 1.390585 0.000000 4 C 2.791470 2.409788 1.403868 0.000000 5 C 2.409788 2.791470 2.430950 1.394819 0.000000 6 C 1.390585 2.439833 2.823788 2.430950 1.403868 7 C 1.493216 2.450608 3.748479 4.275829 3.818697 8 C 2.450608 1.493215 2.561242 3.818696 4.275828 9 H 3.431597 2.158502 1.088237 2.166289 3.415727 10 H 3.880850 3.395014 2.158873 1.089488 2.156655 11 H 3.395014 3.880850 3.416708 2.156655 1.089488 12 H 2.158502 3.431597 3.912005 3.415727 2.166289 13 H 2.168881 3.072179 4.347163 4.862263 4.359136 14 H 3.072186 2.168882 3.083039 4.359136 4.862270 15 S 2.559058 2.559060 3.877973 4.842269 4.842266 16 O 3.188979 3.188985 4.268439 5.110706 5.110699 17 O 3.737063 3.737062 5.067763 6.112362 6.112362 18 H 2.171444 3.331552 4.518616 4.827110 4.128511 19 H 3.331548 2.171443 2.784230 4.128508 4.827103 6 7 8 9 10 6 C 0.000000 7 C 2.561242 0.000000 8 C 3.748478 2.652867 0.000000 9 H 3.912005 4.607706 2.822422 0.000000 10 H 3.416708 5.364008 4.709980 2.486827 0.000000 11 H 2.158873 4.709981 5.364007 4.313101 2.483602 12 H 1.088237 2.822422 4.607706 5.000209 4.313101 13 H 3.083043 1.107422 3.170263 5.178876 5.940457 14 H 4.347173 3.170266 1.107422 3.191969 5.198836 15 S 3.877968 1.784768 1.784768 4.397942 5.853516 16 O 4.268425 2.639470 2.639473 4.744825 6.042791 17 O 5.067764 2.661945 2.661943 5.477874 7.123095 18 H 2.784229 1.106767 3.622735 5.439573 5.894757 19 H 4.518608 3.622733 1.106767 2.675967 4.858812 11 12 13 14 15 11 H 0.000000 12 H 2.486827 0.000000 13 H 5.198838 3.191980 0.000000 14 H 5.940465 5.178889 3.326286 0.000000 15 S 5.853513 4.397935 2.439240 2.439239 0.000000 16 O 6.042780 4.744802 3.561294 3.561295 1.445149 17 O 7.123095 5.477875 2.784413 2.784408 1.444822 18 H 4.858813 2.675961 1.747434 4.239503 2.442181 19 H 5.894748 5.439564 4.239500 1.747434 2.442182 16 17 18 19 16 O 0.000000 17 O 2.489178 0.000000 18 H 2.822125 3.246235 0.000000 19 H 2.822128 3.246234 4.485437 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4925537 0.7034392 0.6267729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5314542452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000291 0.000000 0.000272 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.964448501410E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.48D-04 Max=8.18D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.79D-05 Max=4.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.47D-06 Max=7.85D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.56D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.82D-07 Max=3.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.81D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.20D-08 Max=1.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160560 0.000000713 0.000770971 2 6 -0.000160544 0.000000159 0.000771011 3 6 -0.000308212 0.000034897 -0.000138182 4 6 -0.000477091 -0.000012272 -0.001164419 5 6 -0.000477131 0.000011112 -0.001164584 6 6 -0.000308265 -0.000034987 -0.000138375 7 6 -0.000168908 0.000116040 0.001251719 8 6 -0.000168917 -0.000114641 0.001251728 9 1 -0.000025339 0.000002973 -0.000012832 10 1 -0.000040502 0.000003894 -0.000169980 11 1 -0.000040505 -0.000004072 -0.000170002 12 1 -0.000025346 -0.000002982 -0.000012864 13 1 -0.000028013 0.000079872 0.000141102 14 1 -0.000028029 -0.000079703 0.000141168 15 16 0.000716471 0.000000028 0.000189400 16 8 0.002587513 -0.000000363 -0.000036219 17 8 -0.000839364 -0.000000835 -0.001830358 18 1 -0.000023634 -0.000043593 0.000160391 19 1 -0.000023622 0.000043759 0.000160326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587513 RMS 0.000582339 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006105409 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.70178 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710510 0.711444 -0.307421 2 6 0 -0.710613 -0.711670 -0.306666 3 6 0 -1.898652 -1.411693 -0.126310 4 6 0 -3.089905 -0.697162 0.076353 5 6 0 -3.089803 0.697686 0.075619 6 6 0 -1.898447 1.411830 -0.127799 7 6 0 0.646591 1.327134 -0.399840 8 6 0 0.646400 -1.327654 -0.398420 9 1 0 -1.905362 -2.499911 -0.122381 10 1 0 -4.018938 -1.241419 0.242663 11 1 0 -4.018756 1.242254 0.241359 12 1 0 -1.904998 2.500052 -0.125018 13 1 0 0.879705 1.671212 -1.426448 14 1 0 0.879469 -1.672867 -1.424657 15 16 0 1.707994 -0.000045 0.144648 16 8 0 1.766194 0.000726 1.588629 17 8 0 2.943450 -0.000537 -0.604687 18 1 0 0.738698 2.239517 0.220070 19 1 0 0.738372 -2.239384 0.222469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423113 0.000000 3 C 2.439712 1.390683 0.000000 4 C 2.791590 2.409968 1.403820 0.000000 5 C 2.409968 2.791589 2.430863 1.394848 0.000000 6 C 1.390683 2.439712 2.823524 2.430863 1.403820 7 C 1.493097 2.451000 3.748901 4.276206 3.818757 8 C 2.451000 1.493097 2.560936 3.818757 4.276205 9 H 3.431429 2.158516 1.088245 2.166228 3.415659 10 H 3.880974 3.395204 2.158876 1.089485 2.156693 11 H 3.395204 3.880974 3.416644 2.156693 1.089485 12 H 2.158516 3.431429 3.911751 3.415659 2.166228 13 H 2.168447 3.075898 4.349015 4.860598 4.354418 14 H 3.075904 2.168447 3.077641 4.354419 4.860604 15 S 2.561200 2.561201 3.882533 4.848760 4.848758 16 O 3.199091 3.199096 4.285678 5.133782 5.133776 17 O 3.734529 3.734528 5.066178 6.111503 6.111503 18 H 2.171050 3.329783 4.517403 4.827311 4.129834 19 H 3.329779 2.171049 2.785788 4.129832 4.827305 6 7 8 9 10 6 C 0.000000 7 C 2.560937 0.000000 8 C 3.748900 2.654788 0.000000 9 H 3.911751 4.608223 2.821679 0.000000 10 H 3.416644 5.364460 4.709968 2.486818 0.000000 11 H 2.158876 4.709969 5.364459 4.313066 2.483673 12 H 1.088245 2.821679 4.608222 4.999963 4.313066 13 H 3.077645 1.107545 3.178753 5.182225 5.938523 14 H 4.349024 3.178755 1.107545 3.183584 5.192350 15 S 3.882530 1.784502 1.784503 4.401928 5.860748 16 O 4.285666 2.639484 2.639487 4.760363 6.068138 17 O 5.066179 2.660871 2.660869 5.476355 7.122685 18 H 2.785787 1.106894 3.621568 5.437876 5.895127 19 H 4.517396 3.621567 1.106894 2.678829 4.860899 11 12 13 14 15 11 H 0.000000 12 H 2.486818 0.000000 13 H 5.192351 3.183594 0.000000 14 H 5.938531 5.182236 3.344079 0.000000 15 S 5.860745 4.401922 2.438751 2.438750 0.000000 16 O 6.068128 4.760343 3.559083 3.559084 1.445154 17 O 7.122685 5.476356 2.780122 2.780118 1.444940 18 H 4.860901 2.678823 1.747534 4.246374 2.441488 19 H 5.895119 5.437868 4.246371 1.747534 2.441488 16 17 18 19 16 O 0.000000 17 O 2.489290 0.000000 18 H 2.817958 3.249461 0.000000 19 H 2.817961 3.249460 4.478902 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4946298 0.7020097 0.6253848 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4507902035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000285 0.000000 0.000280 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967401519803E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.90D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.50D-04 Max=8.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.78D-05 Max=4.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.44D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.58D-06 Max=2.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 41 RMS=6.78D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 9 RMS=1.19D-08 Max=1.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.50D-09 Max=3.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000154648 0.000001154 0.000739895 2 6 -0.000154632 -0.000000320 0.000739933 3 6 -0.000290590 0.000034115 -0.000136021 4 6 -0.000444342 -0.000012186 -0.001121936 5 6 -0.000444375 0.000011066 -0.001122081 6 6 -0.000290635 -0.000034207 -0.000136185 7 6 -0.000162188 0.000111637 0.001215400 8 6 -0.000162198 -0.000110284 0.001215418 9 1 -0.000023855 0.000002911 -0.000012612 10 1 -0.000036815 0.000003863 -0.000163506 11 1 -0.000036818 -0.000004033 -0.000163525 12 1 -0.000023861 -0.000002920 -0.000012639 13 1 -0.000026730 0.000077257 0.000138638 14 1 -0.000026745 -0.000077093 0.000138703 15 16 0.000675354 0.000000031 0.000184299 16 8 0.002491485 -0.000000348 -0.000059147 17 8 -0.000842377 -0.000000803 -0.001755276 18 1 -0.000023020 -0.000043928 0.000155352 19 1 -0.000023008 0.000044089 0.000155289 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491485 RMS 0.000561171 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006393655 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.94614 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711749 0.711362 -0.300731 2 6 0 -0.711851 -0.711580 -0.299976 3 6 0 -1.901210 -1.411564 -0.127570 4 6 0 -3.093976 -0.697182 0.066183 5 6 0 -3.093875 0.697696 0.065449 6 6 0 -1.901005 1.411700 -0.129061 7 6 0 0.645042 1.328095 -0.388756 8 6 0 0.644851 -1.328602 -0.387336 9 1 0 -1.907891 -2.499790 -0.123764 10 1 0 -4.024258 -1.241463 0.225261 11 1 0 -4.024077 1.242280 0.223955 12 1 0 -1.907528 2.499931 -0.126404 13 1 0 0.877134 1.680188 -1.413006 14 1 0 0.876896 -1.681826 -1.411206 15 16 0 1.710142 -0.000045 0.145221 16 8 0 1.783170 0.000724 1.588536 17 8 0 2.937932 -0.000543 -0.616826 18 1 0 0.736266 2.236141 0.237843 19 1 0 0.735941 -2.235989 0.240237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422942 0.000000 3 C 2.439593 1.390782 0.000000 4 C 2.791707 2.410145 1.403771 0.000000 5 C 2.410145 2.791707 2.430778 1.394878 0.000000 6 C 1.390782 2.439593 2.823264 2.430778 1.403771 7 C 1.492980 2.451390 3.749313 4.276561 3.818796 8 C 2.451390 1.492980 2.560622 3.818795 4.276560 9 H 3.431264 2.158531 1.088254 2.166166 3.415593 10 H 3.881097 3.395392 2.158879 1.089483 2.156731 11 H 3.395392 3.881096 3.416580 2.156731 1.089483 12 H 2.158531 3.431264 3.911499 3.415593 2.166166 13 H 2.168024 3.079653 4.350915 4.858971 4.349716 14 H 3.079658 2.168024 3.072236 4.349716 4.858977 15 S 2.563304 2.563305 3.886986 4.855079 4.855078 16 O 3.209198 3.209203 4.302817 5.156664 5.156658 17 O 3.731875 3.731874 5.064351 6.110296 6.110297 18 H 2.170659 3.327965 4.516144 4.827484 4.131163 19 H 3.327962 2.170658 2.787387 4.131161 4.827478 6 7 8 9 10 6 C 0.000000 7 C 2.560623 0.000000 8 C 3.749312 2.656698 0.000000 9 H 3.911499 4.608730 2.820929 0.000000 10 H 3.416580 5.364887 4.709931 2.486809 0.000000 11 H 2.158879 4.709931 5.364886 4.313031 2.483743 12 H 1.088254 2.820929 4.608729 4.999721 4.313031 13 H 3.072240 1.107666 3.187283 5.185626 5.936632 14 H 4.350923 3.187285 1.107666 3.175155 5.185871 15 S 3.886983 1.784244 1.784244 4.405819 5.867782 16 O 4.302806 2.639495 2.639497 4.775821 6.093256 17 O 5.064351 2.659819 2.659817 5.474609 7.121874 18 H 2.787386 1.107021 3.620303 5.436117 5.895462 19 H 4.516138 3.620302 1.107021 2.681778 4.863004 11 12 13 14 15 11 H 0.000000 12 H 2.486809 0.000000 13 H 5.185872 3.175163 0.000000 14 H 5.936639 5.185636 3.362015 0.000000 15 S 5.867779 4.405814 2.438269 2.438269 0.000000 16 O 6.093247 4.775804 3.556790 3.556791 1.445161 17 O 7.121874 5.474611 2.775904 2.775901 1.445055 18 H 4.863005 2.681773 1.747635 4.253188 2.440807 19 H 5.895455 5.436110 4.253185 1.747635 2.440807 16 17 18 19 16 O 0.000000 17 O 2.489397 0.000000 18 H 2.813800 3.252775 0.000000 19 H 2.813802 3.252774 4.472130 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4966241 0.7006196 0.6240354 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3722239461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000278 0.000000 0.000287 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.970248378572E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.51D-04 Max=8.38D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.77D-05 Max=4.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.42D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.59D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.83D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.75D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.49D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148772 0.000001602 0.000709626 2 6 -0.000148759 -0.000000804 0.000709658 3 6 -0.000273553 0.000033343 -0.000133661 4 6 -0.000413051 -0.000012090 -0.001080232 5 6 -0.000413080 0.000011008 -0.001080361 6 6 -0.000273590 -0.000033437 -0.000133802 7 6 -0.000155564 0.000107232 0.001179150 8 6 -0.000155574 -0.000105922 0.001179177 9 1 -0.000022423 0.000002849 -0.000012371 10 1 -0.000033309 0.000003832 -0.000157170 11 1 -0.000033311 -0.000003996 -0.000157186 12 1 -0.000022428 -0.000002858 -0.000012394 13 1 -0.000025502 0.000074606 0.000136135 14 1 -0.000025517 -0.000074447 0.000136198 15 16 0.000635921 0.000000034 0.000179064 16 8 0.002396857 -0.000000335 -0.000080740 17 8 -0.000843562 -0.000000772 -0.001681592 18 1 -0.000022397 -0.000044222 0.000150281 19 1 -0.000022386 0.000044378 0.000150220 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396857 RMS 0.000540411 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 49 Maximum DWI gradient std dev = 0.006701323 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.19050 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.712980 0.711280 -0.294072 2 6 0 -0.713083 -0.711491 -0.293317 3 6 0 -1.903706 -1.411436 -0.128855 4 6 0 -3.097909 -0.697202 0.056024 5 6 0 -3.097808 0.697706 0.055288 6 6 0 -1.903501 1.411571 -0.130347 7 6 0 0.643497 1.329049 -0.377598 8 6 0 0.643305 -1.329544 -0.376178 9 1 0 -1.910355 -2.499672 -0.125172 10 1 0 -4.029378 -1.241505 0.207900 11 1 0 -4.029198 1.242304 0.206592 12 1 0 -1.909993 2.499811 -0.127814 13 1 0 0.874610 1.689231 -1.399382 14 1 0 0.874370 -1.690854 -1.397575 15 16 0 1.712230 -0.000045 0.145798 16 8 0 1.800119 0.000721 1.588296 17 8 0 2.932204 -0.000548 -0.628907 18 1 0 0.733815 2.232644 0.255751 19 1 0 0.733492 -2.232473 0.258139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422772 0.000000 3 C 2.439477 1.390882 0.000000 4 C 2.791823 2.410319 1.403720 0.000000 5 C 2.410319 2.791823 2.430693 1.394909 0.000000 6 C 1.390882 2.439477 2.823007 2.430693 1.403720 7 C 1.492865 2.451778 3.749716 4.276896 3.818814 8 C 2.451778 1.492865 2.560301 3.818814 4.276895 9 H 3.431100 2.158546 1.088262 2.166105 3.415528 10 H 3.881217 3.395578 2.158880 1.089480 2.156770 11 H 3.395578 3.881216 3.416515 2.156770 1.089480 12 H 2.158546 3.431100 3.911252 3.415528 2.166105 13 H 2.167612 3.083442 4.352863 4.857383 4.345030 14 H 3.083447 2.167612 3.066827 4.345030 4.857388 15 S 2.565369 2.565370 3.891330 4.861227 4.861225 16 O 3.219296 3.219300 4.319851 5.179346 5.179342 17 O 3.729100 3.729099 5.062281 6.108742 6.108742 18 H 2.170270 3.326097 4.514838 4.827629 4.132500 19 H 3.326095 2.170269 2.789028 4.132498 4.827624 6 7 8 9 10 6 C 0.000000 7 C 2.560301 0.000000 8 C 3.749716 2.658593 0.000000 9 H 3.911252 4.609228 2.820175 0.000000 10 H 3.416515 5.365288 4.709869 2.486801 0.000000 11 H 2.158880 4.709870 5.365287 4.312997 2.483810 12 H 1.088262 2.820175 4.609227 4.999483 4.312997 13 H 3.066830 1.107785 3.195849 5.189080 5.934785 14 H 4.352869 3.195851 1.107785 3.166684 5.179402 15 S 3.891328 1.783991 1.783992 4.409613 5.874619 16 O 4.319841 2.639501 2.639503 4.791195 6.118141 17 O 5.062282 2.658791 2.658789 5.472637 7.120664 18 H 2.789027 1.107146 3.618938 5.434294 5.895763 19 H 4.514833 3.618937 1.107146 2.684818 4.865128 11 12 13 14 15 11 H 0.000000 12 H 2.486801 0.000000 13 H 5.179404 3.166692 0.000000 14 H 5.934791 5.189088 3.380085 0.000000 15 S 5.874617 4.409608 2.437795 2.437795 0.000000 16 O 6.118134 4.791180 3.554413 3.554414 1.445172 17 O 7.120664 5.472638 2.771765 2.771762 1.445167 18 H 4.865129 2.684814 1.747738 4.259938 2.440140 19 H 5.895757 5.434288 4.259936 1.747738 2.440141 16 17 18 19 16 O 0.000000 17 O 2.489500 0.000000 18 H 2.809654 3.256176 0.000000 19 H 2.809656 3.256176 4.465118 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4985382 0.6992687 0.6227244 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2957591907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000272 0.000000 0.000294 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.972991018014E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.08D-03 Max=3.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.52D-04 Max=8.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.76D-05 Max=4.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.39D-06 Max=7.73D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.60D-06 Max=2.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.81D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.72D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=3.12D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142956 0.000002074 0.000680140 2 6 -0.000142945 -0.000001311 0.000680169 3 6 -0.000257075 0.000032579 -0.000131131 4 6 -0.000383195 -0.000011959 -0.001039304 5 6 -0.000383219 0.000010915 -0.001039420 6 6 -0.000257106 -0.000032674 -0.000131247 7 6 -0.000149042 0.000102833 0.001143001 8 6 -0.000149052 -0.000101568 0.001143032 9 1 -0.000021039 0.000002789 -0.000012111 10 1 -0.000029983 0.000003801 -0.000150970 11 1 -0.000029984 -0.000003959 -0.000150983 12 1 -0.000021044 -0.000002799 -0.000012132 13 1 -0.000024330 0.000071925 0.000133594 14 1 -0.000024343 -0.000071770 0.000133657 15 16 0.000598164 0.000000037 0.000173714 16 8 0.002303679 -0.000000323 -0.000100994 17 8 -0.000843005 -0.000000741 -0.001609321 18 1 -0.000021768 -0.000044472 0.000145183 19 1 -0.000021758 0.000044624 0.000145124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303679 RMS 0.000520057 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007029812 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.43487 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714204 0.711200 -0.287445 2 6 0 -0.714307 -0.711403 -0.286689 3 6 0 -1.906138 -1.411310 -0.130162 4 6 0 -3.101704 -0.697223 0.045874 5 6 0 -3.101602 0.697717 0.045138 6 6 0 -1.905934 1.411444 -0.131655 7 6 0 0.641955 1.329995 -0.366368 8 6 0 0.641764 -1.330477 -0.364948 9 1 0 -1.912755 -2.499555 -0.126602 10 1 0 -4.034299 -1.241547 0.190581 11 1 0 -4.034119 1.242328 0.189271 12 1 0 -1.912393 2.499693 -0.129247 13 1 0 0.872132 1.698338 -1.385578 14 1 0 0.871891 -1.699944 -1.383762 15 16 0 1.714259 -0.000045 0.146378 16 8 0 1.817037 0.000719 1.587905 17 8 0 2.926268 -0.000554 -0.640929 18 1 0 0.731348 2.229025 0.273789 19 1 0 0.731025 -2.228835 0.276172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422603 0.000000 3 C 2.439363 1.390983 0.000000 4 C 2.791936 2.410490 1.403668 0.000000 5 C 2.410490 2.791936 2.430609 1.394941 0.000000 6 C 1.390983 2.439363 2.822755 2.430609 1.403668 7 C 1.492751 2.452163 3.750110 4.277212 3.818814 8 C 2.452163 1.492751 2.559974 3.818813 4.277211 9 H 3.430938 2.158562 1.088270 2.166044 3.415465 10 H 3.881334 3.395760 2.158880 1.089478 2.156808 11 H 3.395760 3.881334 3.416451 2.156808 1.089478 12 H 2.158562 3.430938 3.911008 3.415465 2.166044 13 H 2.167211 3.087264 4.354856 4.855836 4.340364 14 H 3.087268 2.167211 3.061416 4.340364 4.855840 15 S 2.567393 2.567394 3.895565 4.867202 4.867201 16 O 3.229381 3.229384 4.336775 5.201826 5.201822 17 O 3.726203 3.726202 5.059967 6.106840 6.106840 18 H 2.169885 3.324180 4.513486 4.827749 4.133848 19 H 3.324178 2.169884 2.790714 4.133846 4.827745 6 7 8 9 10 6 C 0.000000 7 C 2.559974 0.000000 8 C 3.750110 2.660472 0.000000 9 H 3.911008 4.609716 2.819418 0.000000 10 H 3.416451 5.365666 4.709786 2.486793 0.000000 11 H 2.158880 4.709787 5.365666 4.312963 2.483875 12 H 1.088270 2.819418 4.609715 4.999248 4.312963 13 H 3.061419 1.107902 3.204447 5.192583 5.932981 14 H 4.354862 3.204448 1.107902 3.158176 5.172947 15 S 3.895562 1.783746 1.783746 4.413309 5.881259 16 O 4.336767 2.639503 2.639505 4.806480 6.142790 17 O 5.059968 2.657786 2.657785 5.470437 7.119057 18 H 2.790713 1.107271 3.617467 5.432408 5.896031 19 H 4.513481 3.617466 1.107271 2.687952 4.867276 11 12 13 14 15 11 H 0.000000 12 H 2.486793 0.000000 13 H 5.172948 3.158183 0.000000 14 H 5.932986 5.192590 3.398283 0.000000 15 S 5.881257 4.413305 2.437329 2.437329 0.000000 16 O 6.142784 4.806467 3.551951 3.551952 1.445186 17 O 7.119057 5.470438 2.767709 2.767706 1.445274 18 H 4.867277 2.687948 1.747841 4.266618 2.439488 19 H 5.896026 5.432403 4.266616 1.747841 2.439488 16 17 18 19 16 O 0.000000 17 O 2.489598 0.000000 18 H 2.805525 3.259664 0.000000 19 H 2.805527 3.259663 4.457861 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5003741 0.6979570 0.6214518 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2213983232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000266 0.000000 0.000301 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.975631370740E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.92D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.53D-04 Max=8.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.75D-05 Max=4.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.37D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.61D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.84D-07 Max=3.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.69D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.18D-08 Max=1.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137185 0.000002528 0.000651427 2 6 -0.000137176 -0.000001799 0.000651452 3 6 -0.000241212 0.000031832 -0.000128437 4 6 -0.000354707 -0.000011849 -0.000999154 5 6 -0.000354726 0.000010842 -0.000999254 6 6 -0.000241238 -0.000031928 -0.000128533 7 6 -0.000142622 0.000098448 0.001106971 8 6 -0.000142632 -0.000097227 0.001107008 9 1 -0.000019710 0.000002730 -0.000011838 10 1 -0.000026820 0.000003771 -0.000144906 11 1 -0.000026821 -0.000003923 -0.000144918 12 1 -0.000019714 -0.000002739 -0.000011855 13 1 -0.000023206 0.000069215 0.000131017 14 1 -0.000023219 -0.000069065 0.000131078 15 16 0.000561975 0.000000039 0.000168294 16 8 0.002212000 -0.000000312 -0.000119920 17 8 -0.000840730 -0.000000710 -0.001538507 18 1 -0.000021134 -0.000044679 0.000140066 19 1 -0.000021124 0.000044826 0.000140008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002212000 RMS 0.000500108 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007381240 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.67923 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715420 0.711120 -0.280848 2 6 0 -0.715522 -0.711316 -0.280092 3 6 0 -1.908507 -1.411187 -0.131491 4 6 0 -3.105361 -0.697245 0.035735 5 6 0 -3.105260 0.697728 0.034998 6 6 0 -1.908303 1.411320 -0.132986 7 6 0 0.640419 1.330931 -0.355068 8 6 0 0.640227 -1.331402 -0.353647 9 1 0 -1.915088 -2.499440 -0.128054 10 1 0 -4.039022 -1.241588 0.173304 11 1 0 -4.038842 1.242351 0.171992 12 1 0 -1.914726 2.499577 -0.130702 13 1 0 0.869701 1.707504 -1.371594 14 1 0 0.869457 -1.709095 -1.369769 15 16 0 1.716230 -0.000045 0.146961 16 8 0 1.833922 0.000717 1.587364 17 8 0 2.920124 -0.000560 -0.652887 18 1 0 0.728864 2.225282 0.291952 19 1 0 0.728542 -2.225072 0.294330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422436 0.000000 3 C 2.439252 1.391083 0.000000 4 C 2.792048 2.410658 1.403616 0.000000 5 C 2.410658 2.792048 2.430526 1.394973 0.000000 6 C 1.391083 2.439252 2.822507 2.430526 1.403616 7 C 1.492639 2.452544 3.750496 4.277510 3.818796 8 C 2.452544 1.492639 2.559641 3.818796 4.277509 9 H 3.430779 2.158578 1.088279 2.165983 3.415403 10 H 3.881450 3.395940 2.158879 1.089476 2.156846 11 H 3.395940 3.881450 3.416386 2.156846 1.089476 12 H 2.158578 3.430779 3.910768 3.415403 2.165983 13 H 2.166822 3.091116 4.356894 4.854329 4.335719 14 H 3.091120 2.166822 3.056005 4.335719 4.854332 15 S 2.569376 2.569377 3.899688 4.873006 4.873005 16 O 3.239449 3.239451 4.353585 5.224099 5.224096 17 O 3.723181 3.723181 5.057410 6.104591 6.104592 18 H 2.169503 3.322212 4.512087 4.827845 4.135209 19 H 3.322210 2.169502 2.792447 4.135207 4.827842 6 7 8 9 10 6 C 0.000000 7 C 2.559641 0.000000 8 C 3.750495 2.662333 0.000000 9 H 3.910768 4.610194 2.818659 0.000000 10 H 3.416386 5.366022 4.709683 2.486786 0.000000 11 H 2.158879 4.709683 5.366022 4.312929 2.483939 12 H 1.088279 2.818659 4.610194 4.999017 4.312929 13 H 3.056007 1.108017 3.213071 5.196135 5.931223 14 H 4.356899 3.213072 1.108017 3.149633 5.166508 15 S 3.899686 1.783508 1.783508 4.416908 5.887703 16 O 4.353578 2.639500 2.639502 4.821671 6.167200 17 O 5.057411 2.656806 2.656805 5.468009 7.117054 18 H 2.792446 1.107394 3.615889 5.430459 5.896270 19 H 4.512083 3.615888 1.107394 2.691183 4.869452 11 12 13 14 15 11 H 0.000000 12 H 2.486786 0.000000 13 H 5.166509 3.149639 0.000000 14 H 5.931228 5.196141 3.416599 0.000000 15 S 5.887701 4.416905 2.436872 2.436872 0.000000 16 O 6.167194 4.821661 3.549405 3.549405 1.445203 17 O 7.117054 5.468010 2.763740 2.763737 1.445379 18 H 4.869452 2.691179 1.747946 4.273219 2.438850 19 H 5.896265 5.430454 4.273217 1.747946 2.438850 16 17 18 19 16 O 0.000000 17 O 2.489691 0.000000 18 H 2.801416 3.263236 0.000000 19 H 2.801417 3.263236 4.450355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5021333 0.6966842 0.6202172 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1491442229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000259 0.000000 0.000308 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.978171359039E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.54D-04 Max=8.66D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.74D-05 Max=4.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.34D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.62D-06 Max=2.39D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.85D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.67D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.47D-09 Max=3.11D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131483 0.000002980 0.000623469 2 6 -0.000131476 -0.000002284 0.000623493 3 6 -0.000225929 0.000031100 -0.000125599 4 6 -0.000327566 -0.000011734 -0.000959776 5 6 -0.000327581 0.000010763 -0.000959862 6 6 -0.000225952 -0.000031196 -0.000125678 7 6 -0.000136313 0.000094088 0.001071088 8 6 -0.000136322 -0.000092909 0.001071130 9 1 -0.000018431 0.000002671 -0.000011552 10 1 -0.000023821 0.000003742 -0.000138977 11 1 -0.000023822 -0.000003888 -0.000138985 12 1 -0.000018434 -0.000002680 -0.000011565 13 1 -0.000022132 0.000066482 0.000128404 14 1 -0.000022144 -0.000066336 0.000128464 15 16 0.000527354 0.000000039 0.000162819 16 8 0.002121853 -0.000000302 -0.000137522 17 8 -0.000836821 -0.000000679 -0.001469161 18 1 -0.000020495 -0.000044841 0.000134933 19 1 -0.000020485 0.000044983 0.000134877 ------------------------------------------------------------------- Cartesian Forces: Max 0.002121853 RMS 0.000480561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.007756956 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.92359 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716625 0.711041 -0.274281 2 6 0 -0.716728 -0.711230 -0.273525 3 6 0 -1.910810 -1.411065 -0.132842 4 6 0 -3.108880 -0.697267 0.025607 5 6 0 -3.108779 0.697740 0.024869 6 6 0 -1.910606 1.411197 -0.134338 7 6 0 0.638887 1.331857 -0.343698 8 6 0 0.638695 -1.332315 -0.342277 9 1 0 -1.917354 -2.499327 -0.129528 10 1 0 -4.043548 -1.241627 0.156068 11 1 0 -4.043368 1.242373 0.154755 12 1 0 -1.916993 2.499463 -0.132177 13 1 0 0.867315 1.716726 -1.357429 14 1 0 0.867070 -1.718300 -1.355595 15 16 0 1.718141 -0.000045 0.147545 16 8 0 1.850769 0.000715 1.586669 17 8 0 2.913772 -0.000565 -0.664781 18 1 0 0.726365 2.221412 0.310237 19 1 0 0.726044 -2.221183 0.312609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422271 0.000000 3 C 2.439143 1.391184 0.000000 4 C 2.792158 2.410823 1.403562 0.000000 5 C 2.410823 2.792158 2.430445 1.395007 0.000000 6 C 1.391184 2.439143 2.822263 2.430445 1.403562 7 C 1.492530 2.452921 3.750872 4.277790 3.818763 8 C 2.452921 1.492530 2.559305 3.818762 4.277790 9 H 3.430622 2.158594 1.088286 2.165923 3.415343 10 H 3.881563 3.396116 2.158877 1.089474 2.156884 11 H 3.396116 3.881563 3.416322 2.156884 1.089474 12 H 2.158594 3.430622 3.910533 3.415343 2.165923 13 H 2.166444 3.094998 4.358976 4.852863 4.331097 14 H 3.095001 2.166444 3.050596 4.331098 4.852866 15 S 2.571316 2.571317 3.903701 4.878639 4.878638 16 O 3.249495 3.249497 4.370277 5.246162 5.246160 17 O 3.720035 3.720034 5.054608 6.101997 6.101998 18 H 2.169125 3.320193 4.510643 4.827919 4.136586 19 H 3.320191 2.169124 2.794229 4.136585 4.827916 6 7 8 9 10 6 C 0.000000 7 C 2.559305 0.000000 8 C 3.750871 2.664173 0.000000 9 H 3.910533 4.610663 2.817901 0.000000 10 H 3.416322 5.366357 4.709562 2.486780 0.000000 11 H 2.158877 4.709562 5.366356 4.312897 2.484001 12 H 1.088286 2.817901 4.610662 4.998791 4.312897 13 H 3.050597 1.108130 3.221716 5.199733 5.929511 14 H 4.358980 3.221718 1.108130 3.141060 5.160088 15 S 3.903699 1.783276 1.783276 4.420408 5.893951 16 O 4.370271 2.639492 2.639494 4.836765 6.191366 17 O 5.054609 2.655852 2.655851 5.465353 7.114656 18 H 2.794228 1.107515 3.614199 5.428445 5.896480 19 H 4.510640 3.614198 1.107515 2.694513 4.871657 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.160089 3.141065 0.000000 14 H 5.929515 5.199739 3.435027 0.000000 15 S 5.893950 4.420405 2.436423 2.436423 0.000000 16 O 6.191361 4.836756 3.546772 3.546773 1.445223 17 O 7.114657 5.465355 2.759862 2.759860 1.445479 18 H 4.871658 2.694510 1.748051 4.279734 2.438228 19 H 5.896476 5.428441 4.279733 1.748051 2.438228 16 17 18 19 16 O 0.000000 17 O 2.489780 0.000000 18 H 2.797331 3.266893 0.000000 19 H 2.797332 3.266892 4.442595 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5038176 0.6954503 0.6190205 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0789991701 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000253 0.000000 0.000315 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.980612892255E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.55D-04 Max=8.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.73D-05 Max=4.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.32D-06 Max=7.68D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.63D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.85D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 39 RMS=6.64D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.17D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.46D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000125859 0.000003437 0.000596256 2 6 -0.000125854 -0.000002773 0.000596273 3 6 -0.000211221 0.000030382 -0.000122630 4 6 -0.000301739 -0.000011608 -0.000921169 5 6 -0.000301751 0.000010675 -0.000921244 6 6 -0.000211240 -0.000030478 -0.000122694 7 6 -0.000130115 0.000089762 0.001035372 8 6 -0.000130125 -0.000088624 0.001035418 9 1 -0.000017202 0.000002614 -0.000011253 10 1 -0.000020981 0.000003713 -0.000133178 11 1 -0.000020982 -0.000003853 -0.000133185 12 1 -0.000017205 -0.000002623 -0.000011265 13 1 -0.000021107 0.000063729 0.000125759 14 1 -0.000021117 -0.000063587 0.000125817 15 16 0.000494262 0.000000041 0.000157304 16 8 0.002033272 -0.000000293 -0.000153809 17 8 -0.000831338 -0.000000649 -0.001401297 18 1 -0.000019853 -0.000044956 0.000129791 19 1 -0.000019844 0.000045093 0.000129736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002033272 RMS 0.000461414 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008158945 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.16795 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.717821 0.710963 -0.267744 2 6 0 -0.717923 -0.711145 -0.266988 3 6 0 -1.913047 -1.410946 -0.134214 4 6 0 -3.112262 -0.697289 0.015490 5 6 0 -3.112162 0.697752 0.014751 6 6 0 -1.912844 1.411077 -0.135710 7 6 0 0.637360 1.332772 -0.332261 8 6 0 0.637169 -1.333217 -0.330839 9 1 0 -1.919553 -2.499216 -0.131021 10 1 0 -4.047879 -1.241666 0.138874 11 1 0 -4.047699 1.242395 0.137559 12 1 0 -1.919192 2.499351 -0.133672 13 1 0 0.864974 1.726000 -1.343084 14 1 0 0.864727 -1.727557 -1.341241 15 16 0 1.719993 -0.000045 0.148132 16 8 0 1.867577 0.000713 1.585822 17 8 0 2.907214 -0.000571 -0.676607 18 1 0 0.723852 2.217413 0.328637 19 1 0 0.723532 -2.217164 0.331004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422109 0.000000 3 C 2.439036 1.391285 0.000000 4 C 2.792265 2.410985 1.403508 0.000000 5 C 2.410985 2.792265 2.430365 1.395041 0.000000 6 C 1.391284 2.439036 2.822024 2.430365 1.403508 7 C 1.492422 2.453294 3.751239 4.278054 3.818715 8 C 2.453294 1.492422 2.558965 3.818715 4.278054 9 H 3.430467 2.158611 1.088294 2.165864 3.415285 10 H 3.881673 3.396289 2.158874 1.089472 2.156922 11 H 3.396289 3.881673 3.416258 2.156922 1.089472 12 H 2.158611 3.430467 3.910302 3.415285 2.165864 13 H 2.166078 3.098906 4.361101 4.851439 4.326502 14 H 3.098909 2.166078 3.045191 4.326502 4.851441 15 S 2.573212 2.573212 3.907601 4.884100 4.884100 16 O 3.259516 3.259518 4.386846 5.268012 5.268009 17 O 3.716763 3.716762 5.051561 6.099058 6.099059 18 H 2.168751 3.318122 4.509153 4.827973 4.137982 19 H 3.318121 2.168751 2.796062 4.137981 4.827970 6 7 8 9 10 6 C 0.000000 7 C 2.558965 0.000000 8 C 3.751238 2.665990 0.000000 9 H 3.910302 4.611121 2.817145 0.000000 10 H 3.416258 5.366672 4.709424 2.486775 0.000000 11 H 2.158874 4.709425 5.366671 4.312864 2.484061 12 H 1.088294 2.817145 4.611121 4.998568 4.312864 13 H 3.045192 1.108241 3.230379 5.203377 5.927846 14 H 4.361104 3.230380 1.108241 3.132460 5.153691 15 S 3.907599 1.783051 1.783051 4.423808 5.900004 16 O 4.386842 2.639480 2.639482 4.851757 6.215286 17 O 5.051562 2.654923 2.654922 5.462469 7.111866 18 H 2.796062 1.107635 3.612395 5.426368 5.896664 19 H 4.509150 3.612394 1.107635 2.697947 4.873897 11 12 13 14 15 11 H 0.000000 12 H 2.486775 0.000000 13 H 5.153691 3.132464 0.000000 14 H 5.927849 5.203382 3.453558 0.000000 15 S 5.900003 4.423806 2.435982 2.435982 0.000000 16 O 6.215282 4.851749 3.544053 3.544054 1.445245 17 O 7.111867 5.462471 2.756081 2.756079 1.445575 18 H 4.873897 2.697944 1.748157 4.286155 2.437621 19 H 5.896661 5.426364 4.286154 1.748157 2.437621 16 17 18 19 16 O 0.000000 17 O 2.489865 0.000000 18 H 2.793274 3.270632 0.000000 19 H 2.793275 3.270632 4.434578 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5054288 0.6942552 0.6178616 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0109650596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000247 0.000000 0.000322 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.982957863964E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=3.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.56D-04 Max=8.85D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.43D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.72D-05 Max=3.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.29D-06 Max=7.66D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.38D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.62D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.16D-08 Max=1.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.45D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120321 0.000003889 0.000569771 2 6 -0.000120315 -0.000003256 0.000569789 3 6 -0.000197089 0.000029679 -0.000119543 4 6 -0.000277188 -0.000011481 -0.000883330 5 6 -0.000277197 0.000010583 -0.000883395 6 6 -0.000197104 -0.000029774 -0.000119594 7 6 -0.000124033 0.000085477 0.000999844 8 6 -0.000124043 -0.000084381 0.000999893 9 1 -0.000016024 0.000002558 -0.000010945 10 1 -0.000018296 0.000003685 -0.000127511 11 1 -0.000018296 -0.000003820 -0.000127517 12 1 -0.000016026 -0.000002567 -0.000010955 13 1 -0.000020127 0.000060960 0.000123080 14 1 -0.000020137 -0.000060822 0.000123137 15 16 0.000462663 0.000000042 0.000151766 16 8 0.001946280 -0.000000284 -0.000168797 17 8 -0.000824338 -0.000000620 -0.001334924 18 1 -0.000019208 -0.000045024 0.000124643 19 1 -0.000019199 0.000045155 0.000124589 ------------------------------------------------------------------- Cartesian Forces: Max 0.001946280 RMS 0.000442661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.008586575 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.41232 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719005 0.710887 -0.261237 2 6 0 -0.719107 -0.711061 -0.260481 3 6 0 -1.915218 -1.410830 -0.135606 4 6 0 -3.115508 -0.697311 0.005384 5 6 0 -3.115407 0.697764 0.004645 6 6 0 -1.915015 1.410960 -0.137103 7 6 0 0.635839 1.333674 -0.320757 8 6 0 0.635647 -1.334107 -0.319335 9 1 0 -1.921683 -2.499108 -0.132534 10 1 0 -4.052015 -1.241704 0.121723 11 1 0 -4.051836 1.242415 0.120407 12 1 0 -1.921323 2.499242 -0.135186 13 1 0 0.862677 1.735321 -1.328559 14 1 0 0.862429 -1.736862 -1.326706 15 16 0 1.721786 -0.000044 0.148719 16 8 0 1.884341 0.000711 1.584818 17 8 0 2.900450 -0.000576 -0.688363 18 1 0 0.721325 2.213283 0.347149 19 1 0 0.721006 -2.213015 0.349510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421948 0.000000 3 C 2.438932 1.391384 0.000000 4 C 2.792371 2.411143 1.403454 0.000000 5 C 2.411143 2.792371 2.430286 1.395075 0.000000 6 C 1.391384 2.438932 2.821790 2.430286 1.403454 7 C 1.492317 2.453662 3.751596 4.278303 3.818654 8 C 2.453662 1.492317 2.558624 3.818654 4.278302 9 H 3.430316 2.158627 1.088302 2.165805 3.415228 10 H 3.881781 3.396459 2.158871 1.089469 2.156960 11 H 3.396459 3.881781 3.416195 2.156960 1.089470 12 H 2.158627 3.430316 3.910076 3.415228 2.165805 13 H 2.165724 3.102840 4.363267 4.850057 4.321934 14 H 3.102842 2.165724 3.039793 4.321934 4.850060 15 S 2.575062 2.575063 3.911388 4.889390 4.889389 16 O 3.269507 3.269509 4.403289 5.289644 5.289642 17 O 3.713363 3.713363 5.048268 6.095775 6.095775 18 H 2.168382 3.315999 4.507617 4.828007 4.139399 19 H 3.315998 2.168381 2.797948 4.139398 4.828005 6 7 8 9 10 6 C 0.000000 7 C 2.558624 0.000000 8 C 3.751596 2.667782 0.000000 9 H 3.910076 4.611569 2.816392 0.000000 10 H 3.416194 5.366967 4.709272 2.486770 0.000000 11 H 2.158871 4.709273 5.366967 4.312832 2.484119 12 H 1.088302 2.816392 4.611569 4.998350 4.312832 13 H 3.039794 1.108350 3.239052 5.207065 5.926229 14 H 4.363270 3.239053 1.108350 3.123836 5.147318 15 S 3.911386 1.782833 1.782833 4.427109 5.905863 16 O 4.403285 2.639464 2.639465 4.866643 6.238955 17 O 5.048269 2.654020 2.654019 5.459357 7.108685 18 H 2.797948 1.107754 3.610474 5.424226 5.896824 19 H 4.507614 3.610473 1.107754 2.701485 4.876173 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.147319 3.123839 0.000000 14 H 5.926232 5.207069 3.472183 0.000000 15 S 5.905862 4.427107 2.435551 2.435551 0.000000 16 O 6.238952 4.866637 3.541248 3.541248 1.445270 17 O 7.108685 5.459358 2.752400 2.752399 1.445668 18 H 4.876173 2.701483 1.748263 4.292476 2.437030 19 H 5.896821 5.424223 4.292475 1.748263 2.437030 16 17 18 19 16 O 0.000000 17 O 2.489946 0.000000 18 H 2.789249 3.274453 0.000000 19 H 2.789250 3.274453 4.426299 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5069685 0.6930987 0.6167402 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9450460909 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000241 0.000000 0.000329 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.985208149331E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.00D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.57D-04 Max=8.94D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.58D-04 Max=1.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.71D-05 Max=3.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.27D-06 Max=7.64D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.65D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.59D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 6 RMS=1.16D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.44D-09 Max=3.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114873 0.000004329 0.000544011 2 6 -0.000114869 -0.000003725 0.000544029 3 6 -0.000183520 0.000028992 -0.000116354 4 6 -0.000253879 -0.000011345 -0.000846259 5 6 -0.000253887 0.000010482 -0.000846316 6 6 -0.000183532 -0.000029087 -0.000116390 7 6 -0.000118093 0.000081286 0.000964519 8 6 -0.000118102 -0.000080231 0.000964570 9 1 -0.000014898 0.000002501 -0.000010627 10 1 -0.000015760 0.000003658 -0.000121972 11 1 -0.000015760 -0.000003786 -0.000121975 12 1 -0.000014899 -0.000002510 -0.000010635 13 1 -0.000019192 0.000058168 0.000120344 14 1 -0.000019202 -0.000058034 0.000120399 15 16 0.000432524 0.000000042 0.000146201 16 8 0.001860915 -0.000000277 -0.000182438 17 8 -0.000815861 -0.000000590 -0.001270069 18 1 -0.000018560 -0.000045041 0.000119507 19 1 -0.000018551 0.000045167 0.000119454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001860915 RMS 0.000424302 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009039084 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.65668 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720177 0.710811 -0.254758 2 6 0 -0.720279 -0.710979 -0.254002 3 6 0 -1.917321 -1.410716 -0.137017 4 6 0 -3.118616 -0.697333 -0.004709 5 6 0 -3.118516 0.697776 -0.005449 6 6 0 -1.917118 1.410845 -0.138515 7 6 0 0.634324 1.334563 -0.309189 8 6 0 0.634132 -1.334982 -0.307766 9 1 0 -1.923745 -2.499002 -0.134065 10 1 0 -4.055958 -1.241741 0.104613 11 1 0 -4.055779 1.242434 0.103296 12 1 0 -1.923385 2.499134 -0.136719 13 1 0 0.860424 1.744684 -1.313855 14 1 0 0.860174 -1.746208 -1.311993 15 16 0 1.723520 -0.000044 0.149308 16 8 0 1.901058 0.000708 1.583660 17 8 0 2.893481 -0.000582 -0.700046 18 1 0 0.718787 2.209022 0.365766 19 1 0 0.718468 -2.208733 0.368122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421791 0.000000 3 C 2.438831 1.391484 0.000000 4 C 2.792474 2.411297 1.403399 0.000000 5 C 2.411297 2.792474 2.430209 1.395110 0.000000 6 C 1.391484 2.438831 2.821561 2.430209 1.403399 7 C 1.492213 2.454024 3.751945 4.278536 3.818581 8 C 2.454024 1.492213 2.558282 3.818581 4.278536 9 H 3.430167 2.158644 1.088309 2.165747 3.415174 10 H 3.881886 3.396625 2.158866 1.089468 2.156997 11 H 3.396625 3.881886 3.416132 2.156997 1.089468 12 H 2.158644 3.430167 3.909855 3.415174 2.165747 13 H 2.165381 3.106797 4.365474 4.848719 4.317396 14 H 3.106799 2.165382 3.034404 4.317396 4.848721 15 S 2.576866 2.576866 3.915061 4.894509 4.894508 16 O 3.279466 3.279468 4.419601 5.311056 5.311054 17 O 3.709836 3.709835 5.044729 6.092148 6.092148 18 H 2.168018 3.313824 4.506036 4.828024 4.140840 19 H 3.313823 2.168017 2.799890 4.140839 4.828022 6 7 8 9 10 6 C 0.000000 7 C 2.558282 0.000000 8 C 3.751945 2.669545 0.000000 9 H 3.909855 4.612007 2.815644 0.000000 10 H 3.416132 5.367244 4.709107 2.486766 0.000000 11 H 2.158866 4.709108 5.367244 4.312801 2.484175 12 H 1.088309 2.815644 4.612007 4.998138 4.312801 13 H 3.034405 1.108456 3.247732 5.210794 5.924660 14 H 4.365476 3.247733 1.108455 3.115192 5.140974 15 S 3.915060 1.782622 1.782622 4.430309 5.911528 16 O 4.419598 2.639443 2.639444 4.881419 6.262372 17 O 5.044730 2.653143 2.653142 5.456016 7.105114 18 H 2.799889 1.107871 3.608432 5.422020 5.896961 19 H 4.506034 3.608431 1.107871 2.705132 4.878489 11 12 13 14 15 11 H 0.000000 12 H 2.486766 0.000000 13 H 5.140975 3.115195 0.000000 14 H 5.924662 5.210797 3.490892 0.000000 15 S 5.911528 4.430307 2.435129 2.435129 0.000000 16 O 6.262369 4.881414 3.538355 3.538355 1.445298 17 O 7.105114 5.456017 2.748823 2.748822 1.445756 18 H 4.878489 2.705130 1.748369 4.298687 2.436456 19 H 5.896959 5.422017 4.298686 1.748369 2.436456 16 17 18 19 16 O 0.000000 17 O 2.490023 0.000000 18 H 2.785261 3.278353 0.000000 19 H 2.785262 3.278353 4.417756 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5084384 0.6919807 0.6156563 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8812386382 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000234 0.000000 0.000335 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.987365601215E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.58D-04 Max=9.02D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.70D-05 Max=3.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.24D-06 Max=7.62D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.66D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.86D-07 Max=3.92D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.57D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.16D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109532 0.000004786 0.000518950 2 6 -0.000109529 -0.000004211 0.000518966 3 6 -0.000170515 0.000028323 -0.000113059 4 6 -0.000231780 -0.000011206 -0.000809942 5 6 -0.000231786 0.000010379 -0.000809992 6 6 -0.000170526 -0.000028417 -0.000113086 7 6 -0.000112240 0.000077104 0.000929416 8 6 -0.000112249 -0.000076089 0.000929468 9 1 -0.000013818 0.000002448 -0.000010303 10 1 -0.000013367 0.000003630 -0.000116561 11 1 -0.000013367 -0.000003753 -0.000116564 12 1 -0.000013819 -0.000002457 -0.000010309 13 1 -0.000018302 0.000055379 0.000117601 14 1 -0.000018310 -0.000055248 0.000117654 15 16 0.000403797 0.000000042 0.000140662 16 8 0.001777162 -0.000000270 -0.000194875 17 8 -0.000806001 -0.000000561 -0.001206703 18 1 -0.000017912 -0.000045007 0.000114364 19 1 -0.000017905 0.000045128 0.000114312 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777162 RMS 0.000406327 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.009532566 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 14.90104 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721336 0.710738 -0.248308 2 6 0 -0.721439 -0.710898 -0.247552 3 6 0 -1.919357 -1.410605 -0.138448 4 6 0 -3.121589 -0.697356 -0.014790 5 6 0 -3.121488 0.697788 -0.015530 6 6 0 -1.919154 1.410732 -0.139946 7 6 0 0.632815 1.335436 -0.297557 8 6 0 0.632623 -1.335843 -0.296134 9 1 0 -1.925738 -2.498899 -0.135614 10 1 0 -4.059708 -1.241777 0.087546 11 1 0 -4.059529 1.242452 0.086228 12 1 0 -1.925378 2.499030 -0.138268 13 1 0 0.858214 1.754084 -1.298972 14 1 0 0.857963 -1.755592 -1.297101 15 16 0 1.725194 -0.000044 0.149897 16 8 0 1.917726 0.000706 1.582344 17 8 0 2.886307 -0.000587 -0.711655 18 1 0 0.716236 2.204627 0.384483 19 1 0 0.715919 -2.204318 0.386834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421636 0.000000 3 C 2.438733 1.391582 0.000000 4 C 2.792574 2.411448 1.403345 0.000000 5 C 2.411448 2.792574 2.430134 1.395145 0.000000 6 C 1.391582 2.438733 2.821338 2.430134 1.403345 7 C 1.492112 2.454381 3.752284 4.278755 3.818498 8 C 2.454381 1.492112 2.557940 3.818498 4.278755 9 H 3.430022 2.158660 1.088317 2.165690 3.415121 10 H 3.881989 3.396788 2.158861 1.089466 2.157034 11 H 3.396788 3.881989 3.416070 2.157034 1.089466 12 H 2.158660 3.430022 3.909639 3.415121 2.165690 13 H 2.165051 3.110776 4.367719 4.847423 4.312889 14 H 3.110777 2.165051 3.029026 4.312889 4.847425 15 S 2.578622 2.578622 3.918619 4.899456 4.899456 16 O 3.289389 3.289390 4.435778 5.332243 5.332242 17 O 3.706179 3.706179 5.040944 6.088179 6.088179 18 H 2.167659 3.311595 4.504410 4.828025 4.142306 19 H 3.311594 2.167658 2.801888 4.142306 4.828023 6 7 8 9 10 6 C 0.000000 7 C 2.557940 0.000000 8 C 3.752284 2.671279 0.000000 9 H 3.909639 4.612434 2.814903 0.000000 10 H 3.416070 5.367505 4.708931 2.486762 0.000000 11 H 2.158861 4.708931 5.367504 4.312771 2.484230 12 H 1.088317 2.814903 4.612433 4.997930 4.312771 13 H 3.029027 1.108559 3.256413 5.214562 5.923139 14 H 4.367721 3.256414 1.108559 3.106533 5.134661 15 S 3.918619 1.782418 1.782418 4.433407 5.917000 16 O 4.435775 2.639418 2.639418 4.896082 6.285531 17 O 5.040945 2.652293 2.652293 5.452446 7.101155 18 H 2.801888 1.107985 3.606266 5.419750 5.897077 19 H 4.504408 3.606266 1.107985 2.708889 4.880848 11 12 13 14 15 11 H 0.000000 12 H 2.486762 0.000000 13 H 5.134661 3.106536 0.000000 14 H 5.923141 5.214565 3.509676 0.000000 15 S 5.916999 4.433406 2.434716 2.434716 0.000000 16 O 6.285529 4.896078 3.535376 3.535376 1.445328 17 O 7.101156 5.452447 2.745355 2.745354 1.445841 18 H 4.880848 2.708887 1.748476 4.304781 2.435898 19 H 5.897075 5.419747 4.304781 1.748476 2.435898 16 17 18 19 16 O 0.000000 17 O 2.490097 0.000000 18 H 2.781315 3.282331 0.000000 19 H 2.781316 3.282331 4.408945 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5098401 0.6909011 0.6146096 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8195463054 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000228 0.000000 0.000342 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.989432040152E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.68D-05 Max=3.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.22D-06 Max=7.60D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.67D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.93D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.55D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.43D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104295 0.000005230 0.000494578 2 6 -0.000104293 -0.000004683 0.000494592 3 6 -0.000158064 0.000027672 -0.000109674 4 6 -0.000210853 -0.000011065 -0.000774380 5 6 -0.000210858 0.000010272 -0.000774423 6 6 -0.000158072 -0.000027764 -0.000109692 7 6 -0.000106518 0.000072994 0.000894549 8 6 -0.000106527 -0.000072018 0.000894602 9 1 -0.000012787 0.000002396 -0.000009971 10 1 -0.000011113 0.000003603 -0.000111277 11 1 -0.000011113 -0.000003721 -0.000111279 12 1 -0.000012788 -0.000002405 -0.000009976 13 1 -0.000017453 0.000052583 0.000114830 14 1 -0.000017461 -0.000052456 0.000114881 15 16 0.000376447 0.000000042 0.000135141 16 8 0.001695051 -0.000000263 -0.000206064 17 8 -0.000794784 -0.000000533 -0.001144843 18 1 -0.000017264 -0.000044923 0.000109229 19 1 -0.000017256 0.000045039 0.000109178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001695051 RMS 0.000388733 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010062992 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 15.14540 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722482 0.710665 -0.241885 2 6 0 -0.722585 -0.710819 -0.241129 3 6 0 -1.921323 -1.410497 -0.139896 4 6 0 -3.124425 -0.697379 -0.024858 5 6 0 -3.124324 0.697801 -0.025598 6 6 0 -1.921120 1.410623 -0.141395 7 6 0 0.631313 1.336293 -0.285864 8 6 0 0.631121 -1.336687 -0.284440 9 1 0 -1.927661 -2.498798 -0.137179 10 1 0 -4.063268 -1.241812 0.070520 11 1 0 -4.063089 1.242470 0.069201 12 1 0 -1.927302 2.498928 -0.139835 13 1 0 0.856046 1.763518 -1.283912 14 1 0 0.855793 -1.765009 -1.282032 15 16 0 1.726810 -0.000044 0.150487 16 8 0 1.934340 0.000704 1.580870 17 8 0 2.878930 -0.000593 -0.723187 18 1 0 0.713676 2.200096 0.403295 19 1 0 0.713359 -2.199767 0.405641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421484 0.000000 3 C 2.438637 1.391679 0.000000 4 C 2.792672 2.411595 1.403290 0.000000 5 C 2.411595 2.792672 2.430060 1.395180 0.000000 6 C 1.391679 2.438637 2.821120 2.430060 1.403290 7 C 1.492014 2.454731 3.752614 4.278961 3.818406 8 C 2.454731 1.492014 2.557599 3.818406 4.278961 9 H 3.429880 2.158677 1.088324 2.165634 3.415069 10 H 3.882089 3.396946 2.158855 1.089464 2.157070 11 H 3.396946 3.882089 3.416008 2.157070 1.089464 12 H 2.158677 3.429880 3.909429 3.415069 2.165634 13 H 2.164733 3.114773 4.370002 4.846171 4.308416 14 H 3.114775 2.164733 3.023661 4.308417 4.846172 15 S 2.580329 2.580329 3.922063 4.904233 4.904232 16 O 3.299271 3.299272 4.451816 5.353203 5.353202 17 O 3.702393 3.702393 5.036913 6.083868 6.083868 18 H 2.167305 3.309313 4.502739 4.828011 4.143801 19 H 3.309312 2.167305 2.803945 4.143801 4.828010 6 7 8 9 10 6 C 0.000000 7 C 2.557599 0.000000 8 C 3.752614 2.672980 0.000000 9 H 3.909429 4.612849 2.814170 0.000000 10 H 3.416008 5.367749 4.708746 2.486759 0.000000 11 H 2.158855 4.708746 5.367748 4.312741 2.484282 12 H 1.088324 2.814170 4.612849 4.997727 4.312741 13 H 3.023662 1.108660 3.265089 5.218368 5.921667 14 H 4.370004 3.265090 1.108660 3.097862 5.128381 15 S 3.922062 1.782221 1.782221 4.436404 5.922279 16 O 4.451814 2.639389 2.639389 4.910627 6.308431 17 O 5.036914 2.651471 2.651470 5.448647 7.096810 18 H 2.803945 1.108098 3.603975 5.417415 5.897174 19 H 4.502738 3.603974 1.108098 2.712759 4.883252 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.128381 3.097864 0.000000 14 H 5.921669 5.218370 3.528527 0.000000 15 S 5.922278 4.436403 2.434313 2.434313 0.000000 16 O 6.308430 4.910623 3.532309 3.532309 1.445360 17 O 7.096810 5.448648 2.741999 2.741999 1.445921 18 H 4.883252 2.712757 1.748582 4.310752 2.435358 19 H 5.897173 5.417413 4.310751 1.748582 2.435358 16 17 18 19 16 O 0.000000 17 O 2.490167 0.000000 18 H 2.777414 3.286384 0.000000 19 H 2.777415 3.286384 4.399864 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5111755 0.6898598 0.6136000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7599697312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000222 0.000000 0.000348 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.991409276454E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.59D-04 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.67D-05 Max=3.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.19D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.68D-06 Max=2.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.95D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.53D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.15D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.42D-09 Max=3.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099173 0.000005671 0.000470880 2 6 -0.000099172 -0.000005151 0.000470893 3 6 -0.000146156 0.000027039 -0.000106208 4 6 -0.000191067 -0.000010918 -0.000739563 5 6 -0.000191070 0.000010159 -0.000739600 6 6 -0.000146164 -0.000027129 -0.000106218 7 6 -0.000100920 0.000068958 0.000859929 8 6 -0.000100929 -0.000068022 0.000859981 9 1 -0.000011802 0.000002346 -0.000009634 10 1 -0.000008993 0.000003578 -0.000106116 11 1 -0.000008993 -0.000003690 -0.000106117 12 1 -0.000011803 -0.000002354 -0.000009637 13 1 -0.000016646 0.000049785 0.000112029 14 1 -0.000016653 -0.000049662 0.000112078 15 16 0.000350451 0.000000041 0.000129656 16 8 0.001614587 -0.000000257 -0.000216035 17 8 -0.000782273 -0.000000505 -0.001084485 18 1 -0.000016615 -0.000044787 0.000104107 19 1 -0.000016608 0.000044898 0.000104057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614587 RMS 0.000371513 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.010634017 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 15.38977 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723614 0.710595 -0.235490 2 6 0 -0.723716 -0.710741 -0.234734 3 6 0 -1.923221 -1.410391 -0.141362 4 6 0 -3.127125 -0.697401 -0.034912 5 6 0 -3.127024 0.697813 -0.035653 6 6 0 -1.923018 1.410516 -0.142862 7 6 0 0.629818 1.337132 -0.274112 8 6 0 0.629626 -1.337514 -0.272687 9 1 0 -1.929514 -2.498700 -0.138761 10 1 0 -4.066638 -1.241846 0.053537 11 1 0 -4.066459 1.242486 0.052217 12 1 0 -1.929154 2.498828 -0.141417 13 1 0 0.853919 1.772980 -1.268676 14 1 0 0.853665 -1.774454 -1.266786 15 16 0 1.728366 -0.000044 0.151076 16 8 0 1.950899 0.000702 1.579237 17 8 0 2.871351 -0.000598 -0.734640 18 1 0 0.711107 2.195429 0.422197 19 1 0 0.710790 -2.195080 0.424537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421336 0.000000 3 C 2.438544 1.391775 0.000000 4 C 2.792767 2.411738 1.403236 0.000000 5 C 2.411738 2.792767 2.429988 1.395214 0.000000 6 C 1.391775 2.438544 2.820908 2.429988 1.403236 7 C 1.491918 2.455075 3.752934 4.279154 3.818305 8 C 2.455075 1.491918 2.557260 3.818305 4.279154 9 H 3.429741 2.158693 1.088331 2.165580 3.415020 10 H 3.882186 3.397101 2.158849 1.089462 2.157105 11 H 3.397101 3.882186 3.415948 2.157105 1.089462 12 H 2.158693 3.429741 3.909224 3.415020 2.165580 13 H 2.164428 3.118788 4.372321 4.844963 4.303979 14 H 3.118789 2.164428 3.018313 4.303979 4.844964 15 S 2.581985 2.581985 3.925390 4.908838 4.908838 16 O 3.309109 3.309109 4.467711 5.373932 5.373931 17 O 3.698476 3.698475 5.032635 6.079216 6.079216 18 H 2.166958 3.306977 4.501024 4.827985 4.145326 19 H 3.306977 2.166958 2.806063 4.145326 4.827984 6 7 8 9 10 6 C 0.000000 7 C 2.557260 0.000000 8 C 3.752934 2.674647 0.000000 9 H 3.909224 4.613254 2.813447 0.000000 10 H 3.415948 5.367977 4.708552 2.486757 0.000000 11 H 2.158849 4.708552 5.367977 4.312712 2.484332 12 H 1.088331 2.813447 4.613254 4.997529 4.312712 13 H 3.018313 1.108757 3.273756 5.222208 5.920245 14 H 4.372323 3.273756 1.108757 3.089184 5.122138 15 S 3.925389 1.782031 1.782031 4.439299 5.927365 16 O 4.467709 2.639356 2.639357 4.925051 6.331068 17 O 5.032635 2.650676 2.650675 5.444621 7.092081 18 H 2.806063 1.108209 3.601554 5.415016 5.897254 19 H 4.501023 3.601554 1.108209 2.716744 4.885705 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.122138 3.089185 0.000000 14 H 5.920246 5.222210 3.547435 0.000000 15 S 5.927365 4.439298 2.433920 2.433920 0.000000 16 O 6.331067 4.925048 3.529156 3.529156 1.445394 17 O 7.092081 5.444621 2.738760 2.738759 1.445997 18 H 4.885705 2.716742 1.748688 4.316591 2.434836 19 H 5.897253 5.415015 4.316590 1.748688 2.434836 16 17 18 19 16 O 0.000000 17 O 2.490233 0.000000 18 H 2.773563 3.290511 0.000000 19 H 2.773564 3.290511 4.390509 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5124461 0.6888566 0.6126275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7025090942 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000215 0.000000 0.000355 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.993299080647E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.60D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.66D-05 Max=3.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.16D-06 Max=7.58D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.69D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 37 RMS=6.51D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094170 0.000006103 0.000447840 2 6 -0.000094169 -0.000005609 0.000447852 3 6 -0.000134792 0.000026425 -0.000102668 4 6 -0.000172386 -0.000010771 -0.000705481 5 6 -0.000172388 0.000010045 -0.000705513 6 6 -0.000134798 -0.000026514 -0.000102671 7 6 -0.000095444 0.000065002 0.000825570 8 6 -0.000095452 -0.000064104 0.000825623 9 1 -0.000010864 0.000002297 -0.000009291 10 1 -0.000007002 0.000003552 -0.000101077 11 1 -0.000007002 -0.000003659 -0.000101077 12 1 -0.000010864 -0.000002305 -0.000009293 13 1 -0.000015877 0.000046989 0.000109199 14 1 -0.000015885 -0.000046869 0.000109245 15 16 0.000325778 0.000000041 0.000124212 16 8 0.001535771 -0.000000251 -0.000224813 17 8 -0.000768527 -0.000000478 -0.001025613 18 1 -0.000015967 -0.000044597 0.000099003 19 1 -0.000015960 0.000044703 0.000098953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001535771 RMS 0.000354660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 49 Maximum DWI gradient std dev = 0.011250204 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 15.63413 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724731 0.710526 -0.229121 2 6 0 -0.724833 -0.710665 -0.228365 3 6 0 -1.925048 -1.410289 -0.142845 4 6 0 -3.129689 -0.697424 -0.044954 5 6 0 -3.129589 0.697825 -0.045695 6 6 0 -1.924845 1.410412 -0.144344 7 6 0 0.628330 1.337953 -0.262301 8 6 0 0.628138 -1.338322 -0.260875 9 1 0 -1.931296 -2.498605 -0.140357 10 1 0 -4.069818 -1.241879 0.036595 11 1 0 -4.069639 1.242502 0.035275 12 1 0 -1.930936 2.498732 -0.143014 13 1 0 0.851833 1.782466 -1.253264 14 1 0 0.851577 -1.783923 -1.251364 15 16 0 1.729863 -0.000043 0.151665 16 8 0 1.967398 0.000699 1.577445 17 8 0 2.863571 -0.000603 -0.746012 18 1 0 0.708529 2.190624 0.441183 19 1 0 0.708214 -2.190254 0.443517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421191 0.000000 3 C 2.438454 1.391870 0.000000 4 C 2.792859 2.411876 1.403182 0.000000 5 C 2.411876 2.792859 2.429918 1.395249 0.000000 6 C 1.391870 2.438454 2.820701 2.429918 1.403182 7 C 1.491825 2.455411 3.753244 4.279335 3.818198 8 C 2.455411 1.491825 2.556925 3.818198 4.279335 9 H 3.429606 2.158709 1.088337 2.165526 3.414972 10 H 3.882280 3.397251 2.158842 1.089460 2.157140 11 H 3.397251 3.882280 3.415889 2.157140 1.089460 12 H 2.158709 3.429606 3.909025 3.414972 2.165526 13 H 2.164134 3.122819 4.374674 4.843798 4.299580 14 H 3.122819 2.164134 3.012982 4.299580 4.843799 15 S 2.583591 2.583591 3.928601 4.913273 4.913273 16 O 3.318899 3.318900 4.483460 5.394427 5.394427 17 O 3.694427 3.694427 5.028110 6.074225 6.074225 18 H 2.166618 3.304588 4.499265 4.827947 4.146884 19 H 3.304587 2.166618 2.808244 4.146884 4.827946 6 7 8 9 10 6 C 0.000000 7 C 2.556925 0.000000 8 C 3.753244 2.676276 0.000000 9 H 3.909025 4.613647 2.812735 0.000000 10 H 3.415889 5.368190 4.708352 2.486755 0.000000 11 H 2.158842 4.708352 5.368190 4.312684 2.484381 12 H 1.088337 2.812735 4.613647 4.997338 4.312684 13 H 3.012983 1.108852 3.282407 5.226082 5.918872 14 H 4.374676 3.282407 1.108852 3.080501 5.115934 15 S 3.928600 1.781847 1.781847 4.442091 5.932259 16 O 4.483459 2.639321 2.639321 4.939350 6.353439 17 O 5.028111 2.649908 2.649908 5.440366 7.086968 18 H 2.808243 1.108317 3.599001 5.412553 5.897319 19 H 4.499264 3.599001 1.108317 2.720845 4.888209 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.115934 3.080503 0.000000 14 H 5.918873 5.226084 3.566389 0.000000 15 S 5.932259 4.442091 2.433537 2.433537 0.000000 16 O 6.353438 4.939347 3.525917 3.525917 1.445430 17 O 7.086969 5.440366 2.735641 2.735640 1.446070 18 H 4.888209 2.720844 1.748793 4.322291 2.434331 19 H 5.897318 5.412552 4.322290 1.748793 2.434331 16 17 18 19 16 O 0.000000 17 O 2.490296 0.000000 18 H 2.769767 3.294710 0.000000 19 H 2.769768 3.294710 4.380879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5136535 0.6878914 0.6116917 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6471646184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000209 0.000000 0.000361 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995103189948E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.09D-03 Max=4.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.61D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.65D-05 Max=3.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.13D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.70D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.87D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=6.49D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089299 0.000006544 0.000425439 2 6 -0.000089297 -0.000006075 0.000425452 3 6 -0.000123945 0.000025831 -0.000099067 4 6 -0.000154784 -0.000010611 -0.000672128 5 6 -0.000154784 0.000009919 -0.000672143 6 6 -0.000123950 -0.000025918 -0.000099054 7 6 -0.000090087 0.000061123 0.000791485 8 6 -0.000090095 -0.000060264 0.000791539 9 1 -0.000009972 0.000002250 -0.000008947 10 1 -0.000005137 0.000003527 -0.000096160 11 1 -0.000005137 -0.000003630 -0.000096156 12 1 -0.000009972 -0.000002258 -0.000008943 13 1 -0.000015148 0.000044197 0.000106340 14 1 -0.000015153 -0.000044084 0.000106386 15 16 0.000302406 0.000000038 0.000118783 16 8 0.001458604 -0.000000238 -0.000232416 17 8 -0.000753616 -0.000000455 -0.000968198 18 1 -0.000015319 -0.000044352 0.000093917 19 1 -0.000015314 0.000044454 0.000093872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458604 RMS 0.000338168 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.011916740 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 15.87849 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725833 0.710459 -0.222778 2 6 0 -0.725935 -0.710591 -0.222022 3 6 0 -1.926804 -1.410189 -0.144343 4 6 0 -3.132119 -0.697446 -0.054982 5 6 0 -3.132018 0.697837 -0.055723 6 6 0 -1.926602 1.410312 -0.145843 7 6 0 0.626850 1.338755 -0.250433 8 6 0 0.626657 -1.339111 -0.249007 9 1 0 -1.933007 -2.498513 -0.141968 10 1 0 -4.072811 -1.241911 0.019694 11 1 0 -4.072632 1.242516 0.018374 12 1 0 -1.932647 2.498638 -0.144625 13 1 0 0.849786 1.791970 -1.237678 14 1 0 0.849529 -1.793410 -1.235768 15 16 0 1.731301 -0.000043 0.152254 16 8 0 1.983834 0.000697 1.575492 17 8 0 2.855590 -0.000609 -0.757299 18 1 0 0.705945 2.185680 0.460245 19 1 0 0.705630 -2.185290 0.462574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421050 0.000000 3 C 2.438367 1.391962 0.000000 4 C 2.792949 2.412011 1.403129 0.000000 5 C 2.412011 2.792949 2.429850 1.395284 0.000000 6 C 1.391962 2.438367 2.820501 2.429850 1.403129 7 C 1.491734 2.455739 3.753545 4.279504 3.818085 8 C 2.455739 1.491734 2.556594 3.818085 4.279504 9 H 3.429475 2.158725 1.088344 2.165474 3.414926 10 H 3.882371 3.397397 2.158835 1.089459 2.157175 11 H 3.397397 3.882371 3.415831 2.157175 1.089459 12 H 2.158725 3.429475 3.908832 3.414926 2.165474 13 H 2.163854 3.126862 4.377060 4.842678 4.295220 14 H 3.126863 2.163854 3.007673 4.295220 4.842679 15 S 2.585144 2.585144 3.931694 4.917537 4.917537 16 O 3.328638 3.328639 4.499059 5.414686 5.414685 17 O 3.690247 3.690247 5.023339 6.068895 6.068896 18 H 2.166284 3.302144 4.497463 4.827899 4.148477 19 H 3.302143 2.166284 2.810488 4.148477 4.827898 6 7 8 9 10 6 C 0.000000 7 C 2.556594 0.000000 8 C 3.753545 2.677866 0.000000 9 H 3.908832 4.614028 2.812036 0.000000 10 H 3.415831 5.368390 4.708147 2.486754 0.000000 11 H 2.158835 4.708147 5.368390 4.312657 2.484428 12 H 1.088344 2.812036 4.614028 4.997152 4.312657 13 H 3.007673 1.108944 3.291037 5.229986 5.917548 14 H 4.377062 3.291037 1.108944 3.071819 5.109772 15 S 3.931694 1.781671 1.781671 4.444780 5.936963 16 O 4.499057 2.639282 2.639282 4.953520 6.375542 17 O 5.023339 2.649168 2.649168 5.435882 7.081475 18 H 2.810488 1.108423 3.596314 5.410027 5.897370 19 H 4.497462 3.596314 1.108423 2.725066 4.890767 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.109772 3.071821 0.000000 14 H 5.917549 5.229988 3.585380 0.000000 15 S 5.936962 4.444780 2.433165 2.433165 0.000000 16 O 6.375541 4.953518 3.522591 3.522591 1.445468 17 O 7.081476 5.435883 2.732645 2.732645 1.446137 18 H 4.890768 2.725065 1.748898 4.327844 2.433845 19 H 5.897369 5.410026 4.327843 1.748898 2.433845 16 17 18 19 16 O 0.000000 17 O 2.490356 0.000000 18 H 2.766031 3.298977 0.000000 19 H 2.766031 3.298977 4.370970 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5147996 0.6869641 0.6107927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5939374565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000203 0.000000 0.000367 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.996823305218E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.16D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.45D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.64D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.11D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.47D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.14D-08 Max=1.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.40D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084518 0.000006907 0.000403646 2 6 -0.000084519 -0.000006465 0.000403653 3 6 -0.000113677 0.000025258 -0.000095387 4 6 -0.000138184 -0.000010511 -0.000639480 5 6 -0.000138184 0.000009851 -0.000639508 6 6 -0.000113682 -0.000025343 -0.000095377 7 6 -0.000084866 0.000057367 0.000757679 8 6 -0.000084873 -0.000056548 0.000757734 9 1 -0.000009125 0.000002204 -0.000008594 10 1 -0.000003392 0.000003504 -0.000091355 11 1 -0.000003393 -0.000003600 -0.000091354 12 1 -0.000009126 -0.000002211 -0.000008597 13 1 -0.000014475 0.000041413 0.000103452 14 1 -0.000014483 -0.000041295 0.000103494 15 16 0.000280288 0.000000041 0.000113394 16 8 0.001383083 -0.000000241 -0.000238792 17 8 -0.000737532 -0.000000425 -0.000912286 18 1 -0.000014675 -0.000044053 0.000088865 19 1 -0.000014667 0.000044147 0.000088814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001383083 RMS 0.000322028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 49 Maximum DWI gradient std dev = 0.012633492 at pt 48 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 16.12285 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726918 0.710393 -0.216460 2 6 0 -0.727020 -0.710519 -0.215704 3 6 0 -1.928490 -1.410093 -0.145857 4 6 0 -3.134413 -0.697469 -0.064996 5 6 0 -3.134312 0.697849 -0.065737 6 6 0 -1.928287 1.410214 -0.147357 7 6 0 0.625377 1.339535 -0.238511 8 6 0 0.625185 -1.339878 -0.237084 9 1 0 -1.934646 -2.498424 -0.143592 10 1 0 -4.075616 -1.241942 0.002834 11 1 0 -4.075438 1.242530 0.001513 12 1 0 -1.934287 2.498547 -0.146250 13 1 0 0.847779 1.801487 -1.221920 14 1 0 0.847520 -1.802910 -1.220000 15 16 0 1.732680 -0.000043 0.152842 16 8 0 2.000206 0.000694 1.573379 17 8 0 2.847411 -0.000614 -0.768501 18 1 0 0.703355 2.180596 0.479380 19 1 0 0.703042 -2.180185 0.481703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420913 0.000000 3 C 2.438283 1.392053 0.000000 4 C 2.793036 2.412141 1.403076 0.000000 5 C 2.412141 2.793036 2.429784 1.395318 0.000000 6 C 1.392053 2.438283 2.820308 2.429784 1.403076 7 C 1.491646 2.456058 3.753835 4.279663 3.817968 8 C 2.456058 1.491646 2.556268 3.817968 4.279663 9 H 3.429347 2.158741 1.088350 2.165423 3.414882 10 H 3.882459 3.397538 2.158828 1.089457 2.157208 11 H 3.397538 3.882459 3.415774 2.157208 1.089457 12 H 2.158741 3.429347 3.908645 3.414882 2.165423 13 H 2.163586 3.130916 4.379478 4.841601 4.290900 14 H 3.130917 2.163586 3.002386 4.290900 4.841602 15 S 2.586644 2.586644 3.934670 4.921631 4.921631 16 O 3.338322 3.338323 4.514503 5.434704 5.434703 17 O 3.685934 3.685933 5.018321 6.063228 6.063229 18 H 2.165957 3.299646 4.495618 4.827843 4.150107 19 H 3.299645 2.165957 2.812797 4.150106 4.827842 6 7 8 9 10 6 C 0.000000 7 C 2.556268 0.000000 8 C 3.753835 2.679414 0.000000 9 H 3.908645 4.614397 2.811352 0.000000 10 H 3.415774 5.368577 4.707938 2.486753 0.000000 11 H 2.158828 4.707938 5.368577 4.312630 2.484473 12 H 1.088350 2.811352 4.614397 4.996972 4.312630 13 H 3.002386 1.109033 3.299640 5.233919 5.916274 14 H 4.379479 3.299640 1.109033 3.063142 5.103654 15 S 3.934670 1.781502 1.781502 4.447366 5.941475 16 O 4.514502 2.639241 2.639241 4.967558 6.397372 17 O 5.018321 2.648457 2.648456 5.431172 7.075603 18 H 2.812797 1.108527 3.593491 5.407437 5.897409 19 H 4.495617 3.593490 1.108527 2.729407 4.893382 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.103654 3.063143 0.000000 14 H 5.916275 5.233920 3.604397 0.000000 15 S 5.941475 4.447365 2.432803 2.432803 0.000000 16 O 6.397371 4.967557 3.519181 3.519181 1.445508 17 O 7.075603 5.431172 2.729777 2.729777 1.446201 18 H 4.893382 2.729407 1.749001 4.333243 2.433377 19 H 5.897408 5.407436 4.333243 1.749001 2.433377 16 17 18 19 16 O 0.000000 17 O 2.490413 0.000000 18 H 2.762359 3.303311 0.000000 19 H 2.762359 3.303311 4.360782 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5158858 0.6860747 0.6099302 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5428267769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000197 0.000000 0.000372 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998461087795E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.62D-04 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.57D-04 Max=1.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.63D-05 Max=3.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.08D-06 Max=7.71D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.71D-06 Max=2.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.45D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.39D-09 Max=3.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079921 0.000007364 0.000382471 2 6 -0.000079921 -0.000006942 0.000382485 3 6 -0.000103834 0.000024705 -0.000091676 4 6 -0.000122645 -0.000010322 -0.000607533 5 6 -0.000122643 0.000009693 -0.000607542 6 6 -0.000103839 -0.000024787 -0.000091658 7 6 -0.000079756 0.000053677 0.000724163 8 6 -0.000079763 -0.000052890 0.000724208 9 1 -0.000008323 0.000002160 -0.000008245 10 1 -0.000001762 0.000003480 -0.000086670 11 1 -0.000001762 -0.000003573 -0.000086665 12 1 -0.000008323 -0.000002168 -0.000008242 13 1 -0.000013819 0.000038641 0.000100536 14 1 -0.000013823 -0.000038536 0.000100577 15 16 0.000259330 0.000000036 0.000108052 16 8 0.001309204 -0.000000229 -0.000244062 17 8 -0.000720345 -0.000000401 -0.000857818 18 1 -0.000014030 -0.000043695 0.000083830 19 1 -0.000014025 0.000043788 0.000083788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309204 RMS 0.000306230 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 37 Maximum DWI gradient std dev = 0.013414539 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 16.36721 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727986 0.710330 -0.210166 2 6 0 -0.728088 -0.710449 -0.209410 3 6 0 -1.930103 -1.410000 -0.147385 4 6 0 -3.136572 -0.697491 -0.074995 5 6 0 -3.136472 0.697861 -0.075737 6 6 0 -1.929900 1.410120 -0.148885 7 6 0 0.623913 1.340294 -0.226537 8 6 0 0.623721 -1.340624 -0.225109 9 1 0 -1.936213 -2.498337 -0.145230 10 1 0 -4.078236 -1.241972 -0.013985 11 1 0 -4.078057 1.242543 -0.015306 12 1 0 -1.935854 2.498459 -0.147887 13 1 0 0.845810 1.811012 -1.205990 14 1 0 0.845550 -1.812418 -1.204060 15 16 0 1.734000 -0.000043 0.153429 16 8 0 2.016508 0.000692 1.571104 17 8 0 2.839034 -0.000619 -0.779615 18 1 0 0.700761 2.175372 0.498581 19 1 0 0.700448 -2.174940 0.500898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420779 0.000000 3 C 2.438202 1.392142 0.000000 4 C 2.793119 2.412266 1.403025 0.000000 5 C 2.412266 2.793119 2.429720 1.395352 0.000000 6 C 1.392142 2.438202 2.820121 2.429720 1.403025 7 C 1.491561 2.456369 3.754115 4.279811 3.817847 8 C 2.456369 1.491561 2.555948 3.817847 4.279811 9 H 3.429224 2.158756 1.088356 2.165374 3.414840 10 H 3.882543 3.397675 2.158820 1.089455 2.157240 11 H 3.397675 3.882543 3.415719 2.157240 1.089455 12 H 2.158756 3.429224 3.908464 3.414840 2.165374 13 H 2.163331 3.134979 4.381924 4.840568 4.286624 14 H 3.134980 2.163331 2.997123 4.286624 4.840569 15 S 2.588090 2.588090 3.937527 4.925554 4.925554 16 O 3.347949 3.347949 4.529790 5.454479 5.454478 17 O 3.681488 3.681487 5.013056 6.057225 6.057226 18 H 2.165638 3.297093 4.493731 4.827780 4.151775 19 H 3.297093 2.165638 2.815174 4.151775 4.827779 6 7 8 9 10 6 C 0.000000 7 C 2.555948 0.000000 8 C 3.754115 2.680918 0.000000 9 H 3.908464 4.614753 2.810683 0.000000 10 H 3.415719 5.368751 4.707728 2.486753 0.000000 11 H 2.158820 4.707728 5.368750 4.312605 2.484515 12 H 1.088356 2.810683 4.614753 4.996798 4.312605 13 H 2.997124 1.109118 3.308212 5.237877 5.915050 14 H 4.381925 3.308212 1.109118 3.054474 5.097583 15 S 3.937527 1.781339 1.781339 4.449847 5.945797 16 O 4.529789 2.639198 2.639198 4.981461 6.418927 17 O 5.013056 2.647773 2.647773 5.426234 7.069354 18 H 2.815174 1.108628 3.590528 5.404783 5.897438 19 H 4.493730 3.590528 1.108628 2.733871 4.896055 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.097583 3.054475 0.000000 14 H 5.915051 5.237878 3.623431 0.000000 15 S 5.945797 4.449847 2.432452 2.432452 0.000000 16 O 6.418927 4.981459 3.515686 3.515686 1.445550 17 O 7.069354 5.426235 2.727040 2.727040 1.446261 18 H 4.896055 2.733870 1.749102 4.338481 2.432929 19 H 5.897437 5.404782 4.338481 1.749102 2.432929 16 17 18 19 16 O 0.000000 17 O 2.490467 0.000000 18 H 2.758755 3.307708 0.000000 19 H 2.758755 3.307708 4.350313 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5169137 0.6852228 0.6091042 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4938318146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000190 0.000000 0.000378 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100001815646 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.63D-04 Max=9.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.62D-05 Max=3.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.05D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.72D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.03D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.43D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075416 0.000007706 0.000361870 2 6 -0.000075418 -0.000007310 0.000361877 3 6 -0.000094596 0.000024174 -0.000087886 4 6 -0.000108025 -0.000010225 -0.000576256 5 6 -0.000108026 0.000009628 -0.000576286 6 6 -0.000094600 -0.000024253 -0.000087872 7 6 -0.000074782 0.000050122 0.000690926 8 6 -0.000074788 -0.000049377 0.000690977 9 1 -0.000007563 0.000002118 -0.000007886 10 1 -0.000000246 0.000003457 -0.000082097 11 1 -0.000000247 -0.000003544 -0.000082097 12 1 -0.000007563 -0.000002126 -0.000007889 13 1 -0.000013187 0.000035886 0.000097590 14 1 -0.000013194 -0.000035774 0.000097626 15 16 0.000239592 0.000000039 0.000102794 16 8 0.001236938 -0.000000230 -0.000248220 17 8 -0.000702106 -0.000000373 -0.000804798 18 1 -0.000013391 -0.000043284 0.000078840 19 1 -0.000013383 0.000043367 0.000078788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236938 RMS 0.000290767 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000012 at pt 41 Maximum DWI gradient std dev = 0.014257471 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 16.61158 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729037 0.710269 -0.203896 2 6 0 -0.729139 -0.710381 -0.203140 3 6 0 -1.931644 -1.409911 -0.148926 4 6 0 -3.138597 -0.697512 -0.084981 5 6 0 -3.138497 0.697872 -0.085723 6 6 0 -1.931441 1.410029 -0.150426 7 6 0 0.622458 1.341029 -0.214511 8 6 0 0.622265 -1.341346 -0.213083 9 1 0 -1.937708 -2.498254 -0.146878 10 1 0 -4.080670 -1.242002 -0.030765 11 1 0 -4.080492 1.242554 -0.032086 12 1 0 -1.937349 2.498375 -0.149536 13 1 0 0.843877 1.820541 -1.189891 14 1 0 0.843616 -1.821929 -1.187952 15 16 0 1.735261 -0.000043 0.154014 16 8 0 2.032740 0.000689 1.568667 17 8 0 2.830459 -0.000624 -0.790639 18 1 0 0.698164 2.170007 0.517841 19 1 0 0.697852 -2.169554 0.520152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420650 0.000000 3 C 2.438124 1.392228 0.000000 4 C 2.793200 2.412387 1.402974 0.000000 5 C 2.412387 2.793200 2.429658 1.395385 0.000000 6 C 1.392228 2.438124 2.819941 2.429658 1.402974 7 C 1.491479 2.456670 3.754385 4.279949 3.817724 8 C 2.456670 1.491479 2.555634 3.817724 4.279949 9 H 3.429104 2.158771 1.088362 2.165326 3.414800 10 H 3.882625 3.397807 2.158812 1.089454 2.157272 11 H 3.397807 3.882625 3.415665 2.157272 1.089454 12 H 2.158771 3.429104 3.908290 3.414800 2.165326 13 H 2.163088 3.139049 4.384398 4.839579 4.282391 14 H 3.139049 2.163089 2.991889 4.282391 4.839579 15 S 2.589481 2.589481 3.940266 4.929308 4.929308 16 O 3.357514 3.357514 4.544916 5.474008 5.474008 17 O 3.676908 3.676908 5.007545 6.050887 6.050887 18 H 2.165327 3.294487 4.491801 4.827711 4.153485 19 H 3.294486 2.165327 2.817618 4.153484 4.827711 6 7 8 9 10 6 C 0.000000 7 C 2.555634 0.000000 8 C 3.754385 2.682376 0.000000 9 H 3.908290 4.615097 2.810032 0.000000 10 H 3.415665 5.368913 4.707516 2.486753 0.000000 11 H 2.158812 4.707516 5.368913 4.312580 2.484556 12 H 1.088362 2.810032 4.615097 4.996630 4.312580 13 H 2.991889 1.109200 3.316745 5.241859 5.913874 14 H 4.384399 3.316746 1.109200 3.045819 5.091561 15 S 3.940266 1.781184 1.781184 4.452224 5.949930 16 O 4.544915 2.639154 2.639154 4.995225 6.440205 17 O 5.007546 2.647117 2.647117 5.421070 7.062729 18 H 2.817618 1.108727 3.587424 5.402067 5.897459 19 H 4.491801 3.587424 1.108727 2.738457 4.898789 11 12 13 14 15 11 H 0.000000 12 H 2.486753 0.000000 13 H 5.091561 3.045820 0.000000 14 H 5.913875 5.241860 3.642470 0.000000 15 S 5.949929 4.452224 2.432113 2.432113 0.000000 16 O 6.440205 4.995223 3.512108 3.512108 1.445592 17 O 7.062729 5.421070 2.724437 2.724436 1.446316 18 H 4.898789 2.738457 1.749202 4.343551 2.432499 19 H 5.897459 5.402067 4.343551 1.749202 2.432499 16 17 18 19 16 O 0.000000 17 O 2.490519 0.000000 18 H 2.755225 3.312166 0.000000 19 H 2.755225 3.312166 4.339561 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5178849 0.6844086 0.6083146 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4469529085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000184 0.000000 0.000384 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100149608534 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.23D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.68D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.60D-05 Max=3.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.03D-06 Max=7.79D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.42D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.13D-08 Max=1.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.38D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071074 0.000008110 0.000341844 2 6 -0.000071073 -0.000007733 0.000341857 3 6 -0.000085791 0.000023664 -0.000084077 4 6 -0.000094389 -0.000010068 -0.000545660 5 6 -0.000094390 0.000009501 -0.000545677 6 6 -0.000085793 -0.000023741 -0.000084068 7 6 -0.000069921 0.000046661 0.000657990 8 6 -0.000069928 -0.000045947 0.000658030 9 1 -0.000006846 0.000002078 -0.000007532 10 1 0.000001166 0.000003435 -0.000077629 11 1 0.000001166 -0.000003519 -0.000077626 12 1 -0.000006847 -0.000002085 -0.000007531 13 1 -0.000012592 0.000033146 0.000094617 14 1 -0.000012596 -0.000033044 0.000094650 15 16 0.000220929 0.000000036 0.000097591 16 8 0.001166290 -0.000000227 -0.000251268 17 8 -0.000682814 -0.000000346 -0.000753215 18 1 -0.000012752 -0.000042813 0.000073875 19 1 -0.000012746 0.000042892 0.000073830 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166290 RMS 0.000275629 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000019 at pt 37 Maximum DWI gradient std dev = 0.015174557 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 16.85594 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730070 0.710210 -0.197648 2 6 0 -0.730172 -0.710315 -0.196892 3 6 0 -1.933112 -1.409825 -0.150480 4 6 0 -3.140487 -0.697534 -0.094953 5 6 0 -3.140387 0.697883 -0.095695 6 6 0 -1.932909 1.409942 -0.151981 7 6 0 0.621011 1.341741 -0.202437 8 6 0 0.620818 -1.342045 -0.201008 9 1 0 -1.939130 -2.498174 -0.148537 10 1 0 -4.082920 -1.242030 -0.047505 11 1 0 -4.082742 1.242565 -0.048826 12 1 0 -1.938771 2.498293 -0.151195 13 1 0 0.841981 1.830068 -1.173626 14 1 0 0.841719 -1.831437 -1.171676 15 16 0 1.736463 -0.000042 0.154598 16 8 0 2.048897 0.000687 1.566068 17 8 0 2.821690 -0.000630 -0.801570 18 1 0 0.695565 2.164500 0.537154 19 1 0 0.695254 -2.164026 0.539459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420525 0.000000 3 C 2.438049 1.392312 0.000000 4 C 2.793277 2.412503 1.402925 0.000000 5 C 2.412503 2.793277 2.429599 1.395417 0.000000 6 C 1.392312 2.438049 2.819767 2.429599 1.402925 7 C 1.491400 2.456962 3.754645 4.280077 3.817599 8 C 2.456962 1.491400 2.555329 3.817599 4.280077 9 H 3.428989 2.158786 1.088368 2.165280 3.414762 10 H 3.882703 3.397934 2.158804 1.089453 2.157303 11 H 3.397934 3.882703 3.415613 2.157303 1.089453 12 H 2.158786 3.428989 3.908123 3.414762 2.165280 13 H 2.162859 3.143123 4.386898 4.838632 4.278205 14 H 3.143123 2.162859 2.986684 4.278205 4.838633 15 S 2.590815 2.590815 3.942885 4.932891 4.932891 16 O 3.367014 3.367014 4.559877 5.493288 5.493288 17 O 3.672195 3.672195 5.001789 6.044216 6.044216 18 H 2.165025 3.291825 4.489831 4.827639 4.155237 19 H 3.291825 2.165025 2.820132 4.155237 4.827638 6 7 8 9 10 6 C 0.000000 7 C 2.555329 0.000000 8 C 3.754645 2.683785 0.000000 9 H 3.908123 4.615428 2.809399 0.000000 10 H 3.415613 5.369063 4.707305 2.486754 0.000000 11 H 2.158804 4.707305 5.369063 4.312557 2.484595 12 H 1.088368 2.809399 4.615428 4.996468 4.312557 13 H 2.986684 1.109279 3.325236 5.245862 5.912748 14 H 4.386899 3.325236 1.109279 3.037181 5.085590 15 S 3.942885 1.781036 1.781036 4.454496 5.953873 16 O 4.559877 2.639109 2.639109 5.008846 6.461203 17 O 5.001789 2.646490 2.646489 5.415680 7.055730 18 H 2.820132 1.108822 3.584177 5.399289 5.897474 19 H 4.489831 3.584177 1.108822 2.743169 4.901587 11 12 13 14 15 11 H 0.000000 12 H 2.486754 0.000000 13 H 5.085590 3.037182 0.000000 14 H 5.912748 5.245862 3.661506 0.000000 15 S 5.953873 4.454496 2.431785 2.431785 0.000000 16 O 6.461203 5.008845 3.508447 3.508447 1.445636 17 O 7.055731 5.415680 2.721971 2.721970 1.446367 18 H 4.901587 2.743168 1.749300 4.348445 2.432090 19 H 5.897473 5.399289 4.348445 1.749300 2.432090 16 17 18 19 16 O 0.000000 17 O 2.490567 0.000000 18 H 2.751773 3.316681 0.000000 19 H 2.751774 3.316681 4.328527 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5188010 0.6836318 0.6075612 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4021894788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000178 0.000000 0.000389 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100289640082 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.64D-04 Max=9.75D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.59D-05 Max=3.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=6.00D-06 Max=7.82D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.73D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.41D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.37D-09 Max=3.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066861 0.000008477 0.000322360 2 6 -0.000066862 -0.000008123 0.000322374 3 6 -0.000077490 0.000023175 -0.000080239 4 6 -0.000081657 -0.000009931 -0.000515710 5 6 -0.000081656 0.000009395 -0.000515727 6 6 -0.000077494 -0.000023249 -0.000080222 7 6 -0.000065188 0.000043324 0.000625343 8 6 -0.000065193 -0.000042648 0.000625383 9 1 -0.000006171 0.000002039 -0.000007173 10 1 0.000002474 0.000003415 -0.000073261 11 1 0.000002474 -0.000003493 -0.000073258 12 1 -0.000006171 -0.000002046 -0.000007171 13 1 -0.000012025 0.000030428 0.000091613 14 1 -0.000012029 -0.000030329 0.000091645 15 16 0.000203367 0.000000035 0.000092463 16 8 0.001097230 -0.000000220 -0.000253230 17 8 -0.000662522 -0.000000322 -0.000703048 18 1 -0.000012117 -0.000042284 0.000068952 19 1 -0.000012111 0.000042358 0.000068907 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097230 RMS 0.000260805 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.016173604 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 17.10030 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731085 0.710153 -0.191422 2 6 0 -0.731187 -0.710252 -0.190666 3 6 0 -1.934507 -1.409743 -0.152046 4 6 0 -3.142244 -0.697555 -0.104910 5 6 0 -3.142144 0.697894 -0.105652 6 6 0 -1.934304 1.409858 -0.153546 7 6 0 0.619573 1.342426 -0.190316 8 6 0 0.619380 -1.342717 -0.188886 9 1 0 -1.940479 -2.498098 -0.150207 10 1 0 -4.084987 -1.242057 -0.064207 11 1 0 -4.084808 1.242575 -0.065528 12 1 0 -1.940120 2.498215 -0.152865 13 1 0 0.840121 1.839587 -1.157195 14 1 0 0.839857 -1.840939 -1.155235 15 16 0 1.737606 -0.000042 0.155180 16 8 0 2.064977 0.000684 1.563307 17 8 0 2.812727 -0.000635 -0.812407 18 1 0 0.692966 2.158851 0.556515 19 1 0 0.692656 -2.158357 0.558813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420405 0.000000 3 C 2.437977 1.392393 0.000000 4 C 2.793352 2.412615 1.402876 0.000000 5 C 2.412615 2.793352 2.429542 1.395449 0.000000 6 C 1.392393 2.437977 2.819601 2.429542 1.402876 7 C 1.491324 2.457243 3.754893 4.280197 3.817474 8 C 2.457243 1.491324 2.555032 3.817474 4.280197 9 H 3.428879 2.158800 1.088373 2.165236 3.414725 10 H 3.882778 3.398056 2.158796 1.089451 2.157332 11 H 3.398056 3.882778 3.415563 2.157332 1.089451 12 H 2.158800 3.428879 3.907962 3.414725 2.165236 13 H 2.162643 3.147199 4.389422 4.837729 4.274065 14 H 3.147199 2.162643 2.981512 4.274066 4.837729 15 S 2.592093 2.592093 3.945384 4.936305 4.936305 16 O 3.376445 3.376446 4.574670 5.512316 5.512316 17 O 3.667348 3.667348 4.995787 6.037212 6.037212 18 H 2.164730 3.289110 4.487821 4.827564 4.157034 19 H 3.289110 2.164730 2.822717 4.157034 4.827564 6 7 8 9 10 6 C 0.000000 7 C 2.555032 0.000000 8 C 3.754893 2.685144 0.000000 9 H 3.907962 4.615745 2.808786 0.000000 10 H 3.415563 5.369204 4.707096 2.486755 0.000000 11 H 2.158796 4.707096 5.369204 4.312534 2.484633 12 H 1.088373 2.808786 4.615745 4.996314 4.312534 13 H 2.981512 1.109354 3.333678 5.249883 5.911670 14 H 4.389422 3.333678 1.109354 3.028565 5.079674 15 S 3.945384 1.780895 1.780895 4.456664 5.957627 16 O 4.574670 2.639063 2.639064 5.022322 6.481918 17 O 4.995787 2.645890 2.645890 5.410064 7.048361 18 H 2.822717 1.108915 3.580785 5.396449 5.897484 19 H 4.487821 3.580785 1.108915 2.748006 4.904450 11 12 13 14 15 11 H 0.000000 12 H 2.486755 0.000000 13 H 5.079674 3.028566 0.000000 14 H 5.911670 5.249883 3.680526 0.000000 15 S 5.957627 4.456663 2.431469 2.431469 0.000000 16 O 6.481918 5.022321 3.504706 3.504706 1.445681 17 O 7.048361 5.410064 2.719644 2.719644 1.446413 18 H 4.904450 2.748005 1.749396 4.353158 2.431699 19 H 5.897483 5.396449 4.353158 1.749396 2.431699 16 17 18 19 16 O 0.000000 17 O 2.490612 0.000000 18 H 2.748405 3.321251 0.000000 19 H 2.748405 3.321251 4.317209 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5196634 0.6828923 0.6068439 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3595402226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000171 0.000000 0.000394 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100422057856 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.65D-04 Max=9.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.58D-05 Max=3.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.97D-06 Max=7.86D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.39D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062794 0.000008838 0.000303397 2 6 -0.000062794 -0.000008505 0.000303411 3 6 -0.000069662 0.000022709 -0.000076370 4 6 -0.000069812 -0.000009792 -0.000486389 5 6 -0.000069811 0.000009285 -0.000486403 6 6 -0.000069665 -0.000022780 -0.000076352 7 6 -0.000060573 0.000040111 0.000592989 8 6 -0.000060578 -0.000039470 0.000593027 9 1 -0.000005535 0.000002002 -0.000006813 10 1 0.000003683 0.000003395 -0.000068994 11 1 0.000003682 -0.000003469 -0.000068990 12 1 -0.000005535 -0.000002009 -0.000006812 13 1 -0.000011486 0.000027733 0.000088581 14 1 -0.000011490 -0.000027637 0.000088610 15 16 0.000186869 0.000000033 0.000087410 16 8 0.001029736 -0.000000214 -0.000254136 17 8 -0.000641271 -0.000000299 -0.000654266 18 1 -0.000011485 -0.000041697 0.000064071 19 1 -0.000011479 0.000041766 0.000064027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029736 RMS 0.000246286 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 41 Maximum DWI gradient std dev = 0.017268049 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 71 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 17.34466 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732081 0.710099 -0.185217 2 6 0 -0.732183 -0.710191 -0.184461 3 6 0 -1.935828 -1.409664 -0.153623 4 6 0 -3.143867 -0.697575 -0.114852 5 6 0 -3.143767 0.697904 -0.115595 6 6 0 -1.935625 1.409778 -0.155123 7 6 0 0.618145 1.343086 -0.178149 8 6 0 0.617952 -1.343364 -0.176719 9 1 0 -1.941755 -2.498025 -0.151885 10 1 0 -4.086871 -1.242084 -0.080870 11 1 0 -4.086693 1.242584 -0.082192 12 1 0 -1.941396 2.498140 -0.154544 13 1 0 0.838295 1.849093 -1.140602 14 1 0 0.838029 -1.850427 -1.138632 15 16 0 1.738690 -0.000042 0.155760 16 8 0 2.080976 0.000681 1.560383 17 8 0 2.803570 -0.000640 -0.823148 18 1 0 0.690369 2.153061 0.575916 19 1 0 0.690059 -2.152546 0.578208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420290 0.000000 3 C 2.437909 1.392471 0.000000 4 C 2.793423 2.412721 1.402830 0.000000 5 C 2.412721 2.793423 2.429487 1.395480 0.000000 6 C 1.392471 2.437909 2.819442 2.429487 1.402830 7 C 1.491252 2.457513 3.755131 4.280308 3.817349 8 C 2.457513 1.491252 2.554745 3.817349 4.280308 9 H 3.428772 2.158814 1.088378 2.165193 3.414690 10 H 3.882850 3.398173 2.158788 1.089450 2.157361 11 H 3.398173 3.882850 3.415515 2.157361 1.089450 12 H 2.158814 3.428773 3.907808 3.414690 2.165193 13 H 2.162440 3.151275 4.391968 4.836868 4.269975 14 H 3.151276 2.162440 2.976373 4.269975 4.836868 15 S 2.593313 2.593313 3.947763 4.939549 4.939549 16 O 3.385806 3.385806 4.589292 5.531090 5.531090 17 O 3.662367 3.662367 4.989540 6.029877 6.029877 18 H 2.164445 3.286341 4.485771 4.827489 4.158877 19 H 3.286341 2.164445 2.825373 4.158877 4.827489 6 7 8 9 10 6 C 0.000000 7 C 2.554745 0.000000 8 C 3.755131 2.686450 0.000000 9 H 3.907808 4.616049 2.808195 0.000000 10 H 3.415515 5.369334 4.706889 2.486756 0.000000 11 H 2.158788 4.706889 5.369334 4.312513 2.484668 12 H 1.088378 2.808195 4.616049 4.996166 4.312513 13 H 2.976373 1.109425 3.342065 5.253919 5.910640 14 H 4.391968 3.342065 1.109425 3.019975 5.073814 15 S 3.947763 1.780761 1.780761 4.458726 5.961193 16 O 4.589292 2.639019 2.639019 5.035649 6.502347 17 O 4.989540 2.645318 2.645318 5.404224 7.040621 18 H 2.825373 1.109004 3.577246 5.393549 5.897491 19 H 4.485771 3.577246 1.109004 2.752969 4.907381 11 12 13 14 15 11 H 0.000000 12 H 2.486756 0.000000 13 H 5.073814 3.019976 0.000000 14 H 5.910640 5.253920 3.699520 0.000000 15 S 5.961193 4.458726 2.431165 2.431165 0.000000 16 O 6.502347 5.035648 3.500886 3.500886 1.445727 17 O 7.040621 5.404224 2.717461 2.717461 1.446455 18 H 4.907381 2.752969 1.749489 4.357682 2.431329 19 H 5.897490 5.393548 4.357682 1.749489 2.431329 16 17 18 19 16 O 0.000000 17 O 2.490655 0.000000 18 H 2.745124 3.325873 0.000000 19 H 2.745124 3.325873 4.305607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5204735 0.6821900 0.6061626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3190043014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000165 0.000000 0.000399 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100547004157 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.28D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.89D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.56D-04 Max=1.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.57D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.94D-06 Max=7.89D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.74D-06 Max=2.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.38D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.36D-09 Max=3.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058880 0.000009210 0.000284930 2 6 -0.000058880 -0.000008897 0.000284946 3 6 -0.000062279 0.000022265 -0.000072481 4 6 -0.000058836 -0.000009633 -0.000457672 5 6 -0.000058835 0.000009155 -0.000457681 6 6 -0.000062281 -0.000022333 -0.000072456 7 6 -0.000056072 0.000037019 0.000560927 8 6 -0.000056077 -0.000036414 0.000560964 9 1 -0.000004939 0.000001967 -0.000006454 10 1 0.000004796 0.000003375 -0.000064825 11 1 0.000004796 -0.000003445 -0.000064820 12 1 -0.000004940 -0.000001973 -0.000006451 13 1 -0.000010974 0.000025065 0.000085521 14 1 -0.000010977 -0.000024973 0.000085548 15 16 0.000171402 0.000000032 0.000082431 16 8 0.000963782 -0.000000204 -0.000254010 17 8 -0.000619095 -0.000000280 -0.000606838 18 1 -0.000010858 -0.000041050 0.000059233 19 1 -0.000010853 0.000041115 0.000059190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963782 RMS 0.000232059 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 46 Maximum DWI gradient std dev = 0.018479155 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 72 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 17.58903 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733057 0.710047 -0.179032 2 6 0 -0.733159 -0.710132 -0.178276 3 6 0 -1.937074 -1.409589 -0.155210 4 6 0 -3.145356 -0.697596 -0.124780 5 6 0 -3.145256 0.697914 -0.125523 6 6 0 -1.936872 1.409701 -0.156710 7 6 0 0.616726 1.343718 -0.165940 8 6 0 0.616533 -1.343983 -0.164509 9 1 0 -1.942957 -2.497955 -0.153573 10 1 0 -4.088574 -1.242109 -0.097497 11 1 0 -4.088395 1.242592 -0.098819 12 1 0 -1.942599 2.498069 -0.156231 13 1 0 0.836502 1.858581 -1.123848 14 1 0 0.836235 -1.859897 -1.121868 15 16 0 1.739714 -0.000042 0.156337 16 8 0 2.096893 0.000679 1.557295 17 8 0 2.794223 -0.000645 -0.833791 18 1 0 0.687773 2.147129 0.595351 19 1 0 0.687465 -2.146593 0.597637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420180 0.000000 3 C 2.437844 1.392546 0.000000 4 C 2.793491 2.412823 1.402785 0.000000 5 C 2.412823 2.793491 2.429434 1.395510 0.000000 6 C 1.392546 2.437844 2.819290 2.429434 1.402785 7 C 1.491182 2.457772 3.755358 4.280411 3.817225 8 C 2.457772 1.491182 2.554467 3.817225 4.280411 9 H 3.428671 2.158827 1.088383 2.165152 3.414658 10 H 3.882919 3.398284 2.158779 1.089449 2.157388 11 H 3.398284 3.882919 3.415468 2.157388 1.089449 12 H 2.158827 3.428671 3.907662 3.414658 2.165152 13 H 2.162250 3.155350 4.394533 4.836049 4.265935 14 H 3.155350 2.162250 2.971271 4.265935 4.836050 15 S 2.594474 2.594474 3.950020 4.942623 4.942623 16 O 3.395092 3.395092 4.603740 5.549607 5.549607 17 O 3.657252 3.657252 4.983048 6.022212 6.022212 18 H 2.164170 3.283518 4.483683 4.827414 4.160769 19 H 3.283518 2.164170 2.828102 4.160768 4.827414 6 7 8 9 10 6 C 0.000000 7 C 2.554467 0.000000 8 C 3.755358 2.687701 0.000000 9 H 3.907662 4.616339 2.807626 0.000000 10 H 3.415468 5.369454 4.706687 2.486757 0.000000 11 H 2.158779 4.706687 5.369454 4.312492 2.484701 12 H 1.088383 2.807626 4.616339 4.996024 4.312492 13 H 2.971272 1.109492 3.350393 5.257969 5.909657 14 H 4.394534 3.350393 1.109492 3.011416 5.068012 15 S 3.950020 1.780633 1.780633 4.460682 5.964571 16 O 4.603740 2.638975 2.638975 5.048825 6.522488 17 O 4.983048 2.644774 2.644773 5.398160 7.032514 18 H 2.828102 1.109090 3.573559 5.390588 5.897496 19 H 4.483682 3.573559 1.109090 2.758059 4.910381 11 12 13 14 15 11 H 0.000000 12 H 2.486757 0.000000 13 H 5.068012 3.011417 0.000000 14 H 5.909658 5.257969 3.718479 0.000000 15 S 5.964571 4.460682 2.430874 2.430874 0.000000 16 O 6.522488 5.048824 3.496987 3.496987 1.445773 17 O 7.032514 5.398160 2.715423 2.715423 1.446493 18 H 4.910381 2.758059 1.749579 4.362011 2.430978 19 H 5.897496 5.390587 4.362011 1.749579 2.430978 16 17 18 19 16 O 0.000000 17 O 2.490696 0.000000 18 H 2.741935 3.330542 0.000000 19 H 2.741935 3.330542 4.293722 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5212327 0.6815248 0.6055173 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2805810270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000159 0.000000 0.000404 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100664615743 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.66D-04 Max=9.96D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.56D-05 Max=3.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.92D-06 Max=7.92D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.37D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.35D-09 Max=3.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055085 0.000009515 0.000266942 2 6 -0.000055087 -0.000009223 0.000266951 3 6 -0.000055405 0.000021846 -0.000068562 4 6 -0.000048662 -0.000009529 -0.000429536 5 6 -0.000048661 0.000009079 -0.000429558 6 6 -0.000055409 -0.000021911 -0.000068549 7 6 -0.000051695 0.000034074 0.000529151 8 6 -0.000051700 -0.000033504 0.000529184 9 1 -0.000004383 0.000001933 -0.000006091 10 1 0.000005817 0.000003357 -0.000060744 11 1 0.000005816 -0.000003423 -0.000060744 12 1 -0.000004384 -0.000001939 -0.000006094 13 1 -0.000010484 0.000022425 0.000082429 14 1 -0.000010489 -0.000022332 0.000082451 15 16 0.000156936 0.000000031 0.000077539 16 8 0.000899344 -0.000000206 -0.000252844 17 8 -0.000596004 -0.000000251 -0.000560767 18 1 -0.000010236 -0.000040346 0.000054444 19 1 -0.000010229 0.000040403 0.000054398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899344 RMS 0.000218115 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 45 Maximum DWI gradient std dev = 0.019805952 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 73 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 17.83339 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734013 0.709998 -0.172865 2 6 0 -0.734115 -0.710076 -0.172109 3 6 0 -1.938247 -1.409517 -0.156806 4 6 0 -3.146712 -0.697615 -0.134694 5 6 0 -3.146612 0.697923 -0.135437 6 6 0 -1.938044 1.409628 -0.158307 7 6 0 0.615318 1.344322 -0.153690 8 6 0 0.615125 -1.344573 -0.152259 9 1 0 -1.944086 -2.497889 -0.155267 10 1 0 -4.090095 -1.242134 -0.114087 11 1 0 -4.089917 1.242599 -0.115410 12 1 0 -1.943727 2.498001 -0.157926 13 1 0 0.834743 1.868046 -1.106937 14 1 0 0.834474 -1.869344 -1.104948 15 16 0 1.740680 -0.000041 0.156912 16 8 0 2.112724 0.000676 1.554045 17 8 0 2.784686 -0.000649 -0.844334 18 1 0 0.685182 2.141056 0.614815 19 1 0 0.684874 -2.140499 0.617094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420074 0.000000 3 C 2.437782 1.392618 0.000000 4 C 2.793555 2.412920 1.402741 0.000000 5 C 2.412920 2.793555 2.429385 1.395539 0.000000 6 C 1.392618 2.437782 2.819146 2.429385 1.402741 7 C 1.491116 2.458019 3.755573 4.280507 3.817104 8 C 2.458019 1.491116 2.554201 3.817104 4.280507 9 H 3.428574 2.158839 1.088388 2.165114 3.414627 10 H 3.882983 3.398390 2.158771 1.089448 2.157414 11 H 3.398390 3.882983 3.415424 2.157414 1.089448 12 H 2.158839 3.428574 3.907522 3.414627 2.165114 13 H 2.162073 3.159420 4.397117 4.835272 4.261946 14 H 3.159420 2.162073 2.966209 4.261946 4.835272 15 S 2.595576 2.595576 3.952157 4.945528 4.945528 16 O 3.404301 3.404301 4.618010 5.567864 5.567864 17 O 3.652003 3.652003 4.976313 6.014219 6.014219 18 H 2.163904 3.280641 4.481556 4.827342 4.162710 19 H 3.280641 2.163904 2.830904 4.162710 4.827342 6 7 8 9 10 6 C 0.000000 7 C 2.554201 0.000000 8 C 3.755573 2.688896 0.000000 9 H 3.907522 4.616615 2.807081 0.000000 10 H 3.415424 5.369565 4.706490 2.486759 0.000000 11 H 2.158771 4.706490 5.369565 4.312473 2.484733 12 H 1.088388 2.807081 4.616615 4.995890 4.312473 13 H 2.966209 1.109556 3.358656 5.262029 5.908722 14 H 4.397118 3.358656 1.109556 3.002892 5.062270 15 S 3.952157 1.780513 1.780513 4.462533 5.967761 16 O 4.618010 2.638933 2.638933 5.061845 6.542339 17 O 4.976313 2.644257 2.644257 5.391873 7.024041 18 H 2.830904 1.109173 3.569723 5.387567 5.897503 19 H 4.481556 3.569723 1.109173 2.763277 4.913452 11 12 13 14 15 11 H 0.000000 12 H 2.486759 0.000000 13 H 5.062270 3.002892 0.000000 14 H 5.908722 5.262029 3.737391 0.000000 15 S 5.967761 4.462533 2.430595 2.430595 0.000000 16 O 6.542339 5.061845 3.493012 3.493012 1.445820 17 O 7.024041 5.391873 2.713533 2.713533 1.446527 18 H 4.913452 2.763277 1.749666 4.366140 2.430648 19 H 5.897503 5.387567 4.366140 1.749666 2.430648 16 17 18 19 16 O 0.000000 17 O 2.490734 0.000000 18 H 2.738843 3.335256 0.000000 19 H 2.738843 3.335256 4.281555 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5219425 0.6808967 0.6049078 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2442684702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000153 0.000000 0.000409 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100775023605 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.54D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.89D-06 Max=7.94D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.75D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.36D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.12D-08 Max=1.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051440 0.000009821 0.000249396 2 6 -0.000051441 -0.000009546 0.000249417 3 6 -0.000048970 0.000021445 -0.000064647 4 6 -0.000039299 -0.000009410 -0.000401976 5 6 -0.000039299 0.000008989 -0.000401972 6 6 -0.000048971 -0.000021506 -0.000064617 7 6 -0.000047431 0.000031266 0.000497658 8 6 -0.000047436 -0.000030727 0.000497688 9 1 -0.000003863 0.000001901 -0.000005738 10 1 0.000006748 0.000003340 -0.000056760 11 1 0.000006748 -0.000003402 -0.000056751 12 1 -0.000003863 -0.000001907 -0.000005731 13 1 -0.000010022 0.000019811 0.000079305 14 1 -0.000010022 -0.000019731 0.000079327 15 16 0.000143431 0.000000028 0.000072720 16 8 0.000836389 -0.000000190 -0.000250678 17 8 -0.000572032 -0.000000235 -0.000516000 18 1 -0.000009615 -0.000039580 0.000049698 19 1 -0.000009612 0.000039637 0.000049661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836389 RMS 0.000204441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000022 at pt 47 Maximum DWI gradient std dev = 0.021279082 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 74 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 18.07775 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734949 0.709951 -0.166716 2 6 0 -0.735051 -0.710023 -0.165960 3 6 0 -1.939344 -1.409450 -0.158411 4 6 0 -3.147935 -0.697634 -0.144593 5 6 0 -3.147835 0.697932 -0.145336 6 6 0 -1.939141 1.409559 -0.159911 7 6 0 0.613919 1.344896 -0.141401 8 6 0 0.613726 -1.345134 -0.139969 9 1 0 -1.945141 -2.497826 -0.156968 10 1 0 -4.091436 -1.242157 -0.130643 11 1 0 -4.091258 1.242605 -0.131964 12 1 0 -1.944782 2.497937 -0.159626 13 1 0 0.833014 1.877483 -1.089872 14 1 0 0.832745 -1.878762 -1.087872 15 16 0 1.741587 -0.000041 0.157484 16 8 0 2.128466 0.000673 1.550631 17 8 0 2.774960 -0.000654 -0.854774 18 1 0 0.682596 2.134842 0.634299 19 1 0 0.682289 -2.134264 0.636572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419974 0.000000 3 C 2.437724 1.392687 0.000000 4 C 2.793616 2.413011 1.402700 0.000000 5 C 2.413011 2.793616 2.429338 1.395566 0.000000 6 C 1.392687 2.437724 2.819009 2.429338 1.402700 7 C 1.491054 2.458255 3.755778 4.280595 3.816985 8 C 2.458255 1.491054 2.553946 3.816985 4.280595 9 H 3.428483 2.158851 1.088392 2.165077 3.414598 10 H 3.883045 3.398491 2.158764 1.089447 2.157439 11 H 3.398490 3.883045 3.415381 2.157439 1.089447 12 H 2.158851 3.428483 3.907390 3.414598 2.165077 13 H 2.161910 3.163483 4.399717 4.834536 4.258010 14 H 3.163484 2.161910 2.961187 4.258010 4.834536 15 S 2.596618 2.596618 3.954172 4.948264 4.948264 16 O 3.413429 3.413429 4.632099 5.585859 5.585859 17 O 3.646621 3.646621 4.969334 6.005899 6.005899 18 H 2.163648 3.277712 4.479393 4.827273 4.164702 19 H 3.277711 2.163648 2.833780 4.164702 4.827273 6 7 8 9 10 6 C 0.000000 7 C 2.553946 0.000000 8 C 3.755778 2.690031 0.000000 9 H 3.907390 4.616876 2.806561 0.000000 10 H 3.415381 5.369668 4.706298 2.486761 0.000000 11 H 2.158764 4.706298 5.369668 4.312455 2.484763 12 H 1.088392 2.806561 4.616876 4.995763 4.312455 13 H 2.961187 1.109616 3.366848 5.266097 5.907833 14 H 4.399718 3.366848 1.109616 2.994406 5.056591 15 S 3.954172 1.780400 1.780400 4.464277 5.970765 16 O 4.632099 2.638894 2.638894 5.074708 6.561897 17 O 4.969335 2.643767 2.643767 5.385364 7.015204 18 H 2.833780 1.109253 3.565736 5.384489 5.897512 19 H 4.479393 3.565736 1.109253 2.768623 4.916597 11 12 13 14 15 11 H 0.000000 12 H 2.486761 0.000000 13 H 5.056591 2.994407 0.000000 14 H 5.907833 5.266098 3.756245 0.000000 15 S 5.970765 4.464277 2.430329 2.430329 0.000000 16 O 6.561896 5.074707 3.488964 3.488964 1.445868 17 O 7.015204 5.385365 2.711793 2.711793 1.446557 18 H 4.916597 2.768622 1.749750 4.370061 2.430338 19 H 5.897511 5.384488 4.370061 1.749750 2.430338 16 17 18 19 16 O 0.000000 17 O 2.490769 0.000000 18 H 2.735852 3.340011 0.000000 19 H 2.735852 3.340011 4.269107 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5226040 0.6803054 0.6043341 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2100654239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000146 0.000000 0.000413 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100878352728 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.67D-04 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.53D-05 Max=3.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.86D-06 Max=7.97D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.34D-09 Max=3.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047946 0.000010126 0.000232286 2 6 -0.000047951 -0.000009874 0.000232286 3 6 -0.000042952 0.000021069 -0.000060694 4 6 -0.000030725 -0.000009282 -0.000374926 5 6 -0.000030724 0.000008887 -0.000374959 6 6 -0.000042957 -0.000021129 -0.000060685 7 6 -0.000043276 0.000028587 0.000466437 8 6 -0.000043281 -0.000028086 0.000466466 9 1 -0.000003380 0.000001872 -0.000005375 10 1 0.000007595 0.000003324 -0.000052849 11 1 0.000007594 -0.000003380 -0.000052853 12 1 -0.000003380 -0.000001877 -0.000005379 13 1 -0.000009576 0.000017244 0.000076155 14 1 -0.000009581 -0.000017151 0.000076171 15 16 0.000130875 0.000000030 0.000067980 16 8 0.000774881 -0.000000197 -0.000247525 17 8 -0.000547212 -0.000000208 -0.000472510 18 1 -0.000009006 -0.000038759 0.000045012 19 1 -0.000008998 0.000038804 0.000044962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774881 RMS 0.000191025 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000021 at pt 47 Maximum DWI gradient std dev = 0.022925371 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 75 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 18.32211 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735864 0.709907 -0.160583 2 6 0 -0.735966 -0.709972 -0.159827 3 6 0 -1.940365 -1.409386 -0.160022 4 6 0 -3.149026 -0.697652 -0.154478 5 6 0 -3.148925 0.697940 -0.155221 6 6 0 -1.940163 1.409494 -0.161523 7 6 0 0.612532 1.345441 -0.129076 8 6 0 0.612338 -1.345665 -0.127644 9 1 0 -1.946121 -2.497767 -0.158675 10 1 0 -4.092598 -1.242180 -0.147163 11 1 0 -4.092419 1.242610 -0.148486 12 1 0 -1.945763 2.497876 -0.161334 13 1 0 0.831317 1.886886 -1.072654 14 1 0 0.831046 -1.888146 -1.070645 15 16 0 1.742435 -0.000041 0.158053 16 8 0 2.144116 0.000669 1.547054 17 8 0 2.765047 -0.000659 -0.865110 18 1 0 0.680017 2.128488 0.653799 19 1 0 0.679711 -2.127889 0.656064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419880 0.000000 3 C 2.437669 1.392752 0.000000 4 C 2.793674 2.413097 1.402660 0.000000 5 C 2.413097 2.793674 2.429293 1.395593 0.000000 6 C 1.392752 2.437669 2.818880 2.429293 1.402660 7 C 1.490995 2.458478 3.755970 4.280676 3.816870 8 C 2.458478 1.490995 2.553704 3.816870 4.280676 9 H 3.428396 2.158862 1.088397 2.165042 3.414570 10 H 3.883103 3.398585 2.158756 1.089446 2.157463 11 H 3.398585 3.883103 3.415341 2.157463 1.089446 12 H 2.158862 3.428396 3.907266 3.414570 2.165042 13 H 2.161760 3.167538 4.402332 4.833840 4.254128 14 H 3.167538 2.161760 2.956208 4.254128 4.833840 15 S 2.597600 2.597600 3.956065 4.950831 4.950831 16 O 3.422474 3.422474 4.646004 5.603589 5.603589 17 O 3.641105 3.641105 4.962113 5.997254 5.997254 18 H 2.163402 3.274729 4.477194 4.827209 4.166747 19 H 3.274730 2.163402 2.836731 4.166747 4.827209 6 7 8 9 10 6 C 0.000000 7 C 2.553704 0.000000 8 C 3.755970 2.691107 0.000000 9 H 3.907266 4.617123 2.806068 0.000000 10 H 3.415341 5.369762 4.706114 2.486763 0.000000 11 H 2.158756 4.706114 5.369762 4.312437 2.484790 12 H 1.088397 2.806068 4.617123 4.995643 4.312437 13 H 2.956208 1.109671 3.374964 5.270171 5.906989 14 H 4.402332 3.374964 1.109671 2.985965 5.050976 15 S 3.956065 1.780294 1.780294 4.465916 5.973582 16 O 4.646004 2.638858 2.638858 5.087410 6.581158 17 O 4.962113 2.643304 2.643304 5.378635 7.006006 18 H 2.836731 1.109329 3.561598 5.381352 5.897524 19 H 4.477194 3.561598 1.109329 2.774095 4.919815 11 12 13 14 15 11 H 0.000000 12 H 2.486763 0.000000 13 H 5.050976 2.985965 0.000000 14 H 5.906989 5.270171 3.775032 0.000000 15 S 5.973582 4.465916 2.430076 2.430076 0.000000 16 O 6.581158 5.087410 3.484843 3.484843 1.445915 17 O 7.006006 5.378635 2.710205 2.710205 1.446582 18 H 4.919815 2.774095 1.749830 4.373770 2.430048 19 H 5.897524 5.381352 4.373771 1.749830 2.430048 16 17 18 19 16 O 0.000000 17 O 2.490802 0.000000 18 H 2.732967 3.344803 0.000000 19 H 2.732967 3.344803 4.256378 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5232185 0.6797510 0.6037960 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1779716959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000140 0.000000 0.000417 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100974721941 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.52D-05 Max=3.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.83D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=6.35D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044562 0.000010357 0.000215558 2 6 -0.000044563 -0.000010118 0.000215582 3 6 -0.000037448 0.000020719 -0.000056761 4 6 -0.000022864 -0.000009225 -0.000348425 5 6 -0.000022864 0.000008857 -0.000348412 6 6 -0.000037449 -0.000020773 -0.000056737 7 6 -0.000039232 0.000026067 0.000435482 8 6 -0.000039236 -0.000025594 0.000435509 9 1 -0.000002934 0.000001843 -0.000005024 10 1 0.000008357 0.000003308 -0.000049033 11 1 0.000008359 -0.000003363 -0.000049022 12 1 -0.000002933 -0.000001848 -0.000005017 13 1 -0.000009155 0.000014694 0.000072970 14 1 -0.000009155 -0.000014624 0.000072985 15 16 0.000119193 0.000000020 0.000063356 16 8 0.000714791 -0.000000175 -0.000243396 17 8 -0.000521514 -0.000000191 -0.000430306 18 1 -0.000008398 -0.000037874 0.000040362 19 1 -0.000008394 0.000037920 0.000040330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000714791 RMS 0.000177855 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 13 Maximum DWI gradient std dev = 0.024775538 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 76 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 18.56648 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736758 0.709866 -0.154466 2 6 0 -0.736860 -0.709924 -0.153711 3 6 0 -1.941311 -1.409326 -0.161641 4 6 0 -3.149983 -0.697670 -0.164348 5 6 0 -3.149883 0.697947 -0.165091 6 6 0 -1.941109 1.409432 -0.163141 7 6 0 0.611154 1.345954 -0.116716 8 6 0 0.610961 -1.346165 -0.115283 9 1 0 -1.947028 -2.497711 -0.160387 10 1 0 -4.093580 -1.242201 -0.163651 11 1 0 -4.093402 1.242615 -0.164972 12 1 0 -1.946669 2.497819 -0.163045 13 1 0 0.829649 1.896249 -1.055289 14 1 0 0.829377 -1.897491 -1.053270 15 16 0 1.743225 -0.000041 0.158619 16 8 0 2.159673 0.000667 1.543314 17 8 0 2.754950 -0.000664 -0.875341 18 1 0 0.677446 2.121996 0.673307 19 1 0 0.677141 -2.121375 0.675566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419791 0.000000 3 C 2.437617 1.392813 0.000000 4 C 2.793728 2.413178 1.402623 0.000000 5 C 2.413178 2.793728 2.429251 1.395618 0.000000 6 C 1.392813 2.437617 2.818759 2.429251 1.402623 7 C 1.490939 2.458688 3.756151 4.280750 3.816760 8 C 2.458688 1.490939 2.553474 3.816760 4.280750 9 H 3.428315 2.158873 1.088400 2.165009 3.414545 10 H 3.883157 3.398675 2.158749 1.089445 2.157485 11 H 3.398675 3.883157 3.415303 2.157485 1.089445 12 H 2.158873 3.428315 3.907149 3.414545 2.165009 13 H 2.161624 3.171583 4.404959 4.833184 4.250301 14 H 3.171583 2.161624 2.951274 4.250301 4.833185 15 S 2.598520 2.598520 3.957835 4.953229 4.953229 16 O 3.431433 3.431433 4.659723 5.621053 5.621052 17 O 3.635455 3.635455 4.954651 5.988285 5.988285 18 H 2.163167 3.271695 4.474960 4.827152 4.168846 19 H 3.271695 2.163167 2.839757 4.168846 4.827152 6 7 8 9 10 6 C 0.000000 7 C 2.553474 0.000000 8 C 3.756151 2.692120 0.000000 9 H 3.907149 4.617355 2.805601 0.000000 10 H 3.415303 5.369849 4.705938 2.486765 0.000000 11 H 2.158749 4.705938 5.369849 4.312421 2.484816 12 H 1.088400 2.805601 4.617355 4.995531 4.312421 13 H 2.951274 1.109723 3.383000 5.274246 5.906190 14 H 4.404959 3.383000 1.109723 2.977571 5.045427 15 S 3.957835 1.780195 1.780195 4.467448 5.976212 16 O 4.659723 2.638827 2.638827 5.099949 6.600123 17 O 4.954651 2.642868 2.642868 5.371685 6.996447 18 H 2.839757 1.109401 3.557307 5.378160 5.897543 19 H 4.474959 3.557307 1.109401 2.779696 4.923110 11 12 13 14 15 11 H 0.000000 12 H 2.486765 0.000000 13 H 5.045427 2.977571 0.000000 14 H 5.906190 5.274247 3.793741 0.000000 15 S 5.976212 4.467447 2.429837 2.429837 0.000000 16 O 6.600122 5.099948 3.480652 3.480652 1.445963 17 O 6.996448 5.371685 2.708771 2.708771 1.446603 18 H 4.923110 2.779696 1.749906 4.377262 2.429779 19 H 5.897543 5.378159 4.377262 1.749906 2.429779 16 17 18 19 16 O 0.000000 17 O 2.490833 0.000000 18 H 2.730192 3.349629 0.000000 19 H 2.730192 3.349629 4.243371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5237871 0.6792333 0.6032935 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1479836589 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000134 0.000000 0.000421 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101064243644 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.68D-04 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.55D-04 Max=1.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.81D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.76D-06 Max=2.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=3.88D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.33D-09 Max=2.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041334 0.000010590 0.000199236 2 6 -0.000041337 -0.000010376 0.000199223 3 6 -0.000032334 0.000020389 -0.000052813 4 6 -0.000015752 -0.000009148 -0.000322364 5 6 -0.000015752 0.000008807 -0.000322394 6 6 -0.000032339 -0.000020441 -0.000052796 7 6 -0.000035278 0.000023674 0.000404781 8 6 -0.000035284 -0.000023240 0.000404808 9 1 -0.000002520 0.000001818 -0.000004664 10 1 0.000009044 0.000003294 -0.000045279 11 1 0.000009042 -0.000003343 -0.000045283 12 1 -0.000002521 -0.000001822 -0.000004670 13 1 -0.000008751 0.000012201 0.000069755 14 1 -0.000008755 -0.000012116 0.000069768 15 16 0.000108441 0.000000031 0.000058828 16 8 0.000656060 -0.000000182 -0.000238368 17 8 -0.000495035 -0.000000172 -0.000389281 18 1 -0.000007801 -0.000036935 0.000035781 19 1 -0.000007794 0.000036972 0.000035733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656060 RMS 0.000164921 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 15 Maximum DWI gradient std dev = 0.026883294 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 77 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 18.81084 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737630 0.709828 -0.148364 2 6 0 -0.737732 -0.709879 -0.147608 3 6 0 -1.942181 -1.409271 -0.163265 4 6 0 -3.150809 -0.697687 -0.174204 5 6 0 -3.150708 0.697954 -0.174947 6 6 0 -1.941979 1.409375 -0.164765 7 6 0 0.609788 1.346435 -0.104323 8 6 0 0.609595 -1.346633 -0.102890 9 1 0 -1.947860 -2.497659 -0.162102 10 1 0 -4.094384 -1.242222 -0.180105 11 1 0 -4.094205 1.242618 -0.181428 12 1 0 -1.947501 2.497765 -0.164762 13 1 0 0.828011 1.905569 -1.037778 14 1 0 0.827737 -1.906792 -1.035749 15 16 0 1.743955 -0.000041 0.159182 16 8 0 2.175132 0.000663 1.539411 17 8 0 2.744668 -0.000668 -0.885464 18 1 0 0.674885 2.115365 0.692818 19 1 0 0.674582 -2.114723 0.695069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419707 0.000000 3 C 2.437569 1.392871 0.000000 4 C 2.793778 2.413254 1.402587 0.000000 5 C 2.413254 2.793778 2.429212 1.395641 0.000000 6 C 1.392871 2.437569 2.818646 2.429212 1.402587 7 C 1.490887 2.458885 3.756320 4.280819 3.816654 8 C 2.458885 1.490887 2.553258 3.816654 4.280819 9 H 3.428239 2.158883 1.088404 2.164979 3.414521 10 H 3.883208 3.398758 2.158742 1.089444 2.157506 11 H 3.398758 3.883208 3.415268 2.157506 1.089444 12 H 2.158883 3.428239 3.907040 3.414521 2.164979 13 H 2.161501 3.175614 4.407596 4.832568 4.246530 14 H 3.175614 2.161501 2.946388 4.246530 4.832567 15 S 2.599378 2.599378 3.959483 4.955459 4.955459 16 O 3.440303 3.440303 4.673252 5.638246 5.638246 17 O 3.629673 3.629673 4.946947 5.978994 5.978994 18 H 2.162943 3.268610 4.472692 4.827103 4.171000 19 H 3.268610 2.162943 2.842859 4.171000 4.827103 6 7 8 9 10 6 C 0.000000 7 C 2.553258 0.000000 8 C 3.756320 2.693069 0.000000 9 H 3.907040 4.617572 2.805163 0.000000 10 H 3.415268 5.369928 4.705771 2.486768 0.000000 11 H 2.158742 4.705771 5.369928 4.312406 2.484840 12 H 1.088404 2.805163 4.617572 4.995426 4.312406 13 H 2.946388 1.109770 3.390950 5.278323 5.905435 14 H 4.407596 3.390950 1.109770 2.969229 5.039946 15 S 3.959483 1.780103 1.780103 4.468873 5.978657 16 O 4.673253 2.638800 2.638800 5.112321 6.618786 17 O 4.946947 2.642458 2.642458 5.364516 6.986531 18 H 2.842859 1.109470 3.552864 5.374911 5.897568 19 H 4.472692 3.552864 1.109470 2.785423 4.926482 11 12 13 14 15 11 H 0.000000 12 H 2.486767 0.000000 13 H 5.039946 2.969229 0.000000 14 H 5.905435 5.278322 3.812362 0.000000 15 S 5.978657 4.468873 2.429612 2.429612 0.000000 16 O 6.618786 5.112321 3.476393 3.476393 1.446010 17 O 6.986531 5.364516 2.707493 2.707493 1.446621 18 H 4.926482 2.785424 1.749978 4.380531 2.429530 19 H 5.897569 5.374912 4.380531 1.749978 2.429530 16 17 18 19 16 O 0.000000 17 O 2.490862 0.000000 18 H 2.727531 3.354485 0.000000 19 H 2.727531 3.354485 4.230088 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5243110 0.6787522 0.6028265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1201012265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000128 0.000000 0.000425 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101147023695 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.49D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.03D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=6.34D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038251 0.000010812 0.000183228 2 6 -0.000038250 -0.000010608 0.000183249 3 6 -0.000027636 0.000020083 -0.000048884 4 6 -0.000009354 -0.000009074 -0.000296802 5 6 -0.000009353 0.000008759 -0.000296789 6 6 -0.000027635 -0.000020130 -0.000048864 7 6 -0.000031443 0.000021446 0.000374334 8 6 -0.000031445 -0.000021040 0.000374357 9 1 -0.000002142 0.000001792 -0.000004315 10 1 0.000009649 0.000003281 -0.000041610 11 1 0.000009650 -0.000003327 -0.000041600 12 1 -0.000002141 -0.000001797 -0.000004307 13 1 -0.000008368 0.000009726 0.000066504 14 1 -0.000008368 -0.000009663 0.000066514 15 16 0.000098581 0.000000012 0.000054346 16 8 0.000598668 -0.000000159 -0.000232373 17 8 -0.000467758 -0.000000150 -0.000349433 18 1 -0.000007203 -0.000035932 0.000031237 19 1 -0.000007199 0.000035968 0.000031206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598668 RMS 0.000152211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 64 Maximum DWI gradient std dev = 0.029295634 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 78 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 19.05520 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.738481 0.709792 -0.142275 2 6 0 -0.738583 -0.709837 -0.141519 3 6 0 -1.942975 -1.409219 -0.164894 4 6 0 -3.151502 -0.697703 -0.184046 5 6 0 -3.151402 0.697960 -0.184788 6 6 0 -1.942772 1.409322 -0.166394 7 6 0 0.608433 1.346884 -0.091901 8 6 0 0.608240 -1.347068 -0.090467 9 1 0 -1.948617 -2.497612 -0.163822 10 1 0 -4.095010 -1.242242 -0.196529 11 1 0 -4.094832 1.242620 -0.197850 12 1 0 -1.948258 2.497716 -0.166480 13 1 0 0.826400 1.914840 -1.020126 14 1 0 0.826125 -1.916044 -1.018087 15 16 0 1.744627 -0.000040 0.159741 16 8 0 2.190492 0.000660 1.535345 17 8 0 2.734205 -0.000673 -0.895477 18 1 0 0.672337 2.108597 0.712324 19 1 0 0.672034 -2.107934 0.714569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419630 0.000000 3 C 2.437525 1.392925 0.000000 4 C 2.793825 2.413324 1.402554 0.000000 5 C 2.413324 2.793825 2.429175 1.395663 0.000000 6 C 1.392925 2.437525 2.818541 2.429175 1.402554 7 C 1.490839 2.459068 3.756476 4.280881 3.816554 8 C 2.459068 1.490839 2.553057 3.816554 4.280881 9 H 3.428168 2.158892 1.088408 2.164950 3.414499 10 H 3.883255 3.398835 2.158735 1.089443 2.157526 11 H 3.398835 3.883255 3.415234 2.157526 1.089443 12 H 2.158892 3.428168 3.906939 3.414499 2.164950 13 H 2.161392 3.179631 4.410241 4.831989 4.242817 14 H 3.179631 2.161392 2.941551 4.242817 4.831989 15 S 2.600173 2.600173 3.961008 4.957520 4.957520 16 O 3.449081 3.449081 4.686590 5.655167 5.655167 17 O 3.623758 3.623758 4.939004 5.969383 5.969383 18 H 2.162730 3.265473 4.470391 4.827063 4.173210 19 H 3.265473 2.162730 2.846037 4.173210 4.827063 6 7 8 9 10 6 C 0.000000 7 C 2.553057 0.000000 8 C 3.756476 2.693953 0.000000 9 H 3.906939 4.617773 2.804755 0.000000 10 H 3.415234 5.370000 4.705613 2.486770 0.000000 11 H 2.158735 4.705613 5.370000 4.312392 2.484863 12 H 1.088408 2.804755 4.617773 4.995328 4.312392 13 H 2.941552 1.109813 3.398809 5.282396 5.904723 14 H 4.410242 3.398810 1.109813 2.960943 5.034535 15 S 3.961008 1.780018 1.780018 4.470191 5.980916 16 O 4.686590 2.638780 2.638780 5.124525 6.637148 17 O 4.939005 2.642073 2.642073 5.357130 6.976260 18 H 2.846037 1.109535 3.548268 5.371610 5.897604 19 H 4.470391 3.548268 1.109535 2.791278 4.929932 11 12 13 14 15 11 H 0.000000 12 H 2.486770 0.000000 13 H 5.034535 2.960944 0.000000 14 H 5.904724 5.282396 3.830884 0.000000 15 S 5.980916 4.470191 2.429402 2.429402 0.000000 16 O 6.637148 5.124525 3.472069 3.472069 1.446058 17 O 6.976260 5.357130 2.706371 2.706371 1.446634 18 H 4.929932 2.791277 1.750046 4.383572 2.429301 19 H 5.897603 5.371609 4.383572 1.750046 2.429301 16 17 18 19 16 O 0.000000 17 O 2.490888 0.000000 18 H 2.724988 3.359367 0.000000 19 H 2.724988 3.359367 4.216531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5247912 0.6783077 0.6023950 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0943225206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000121 0.000000 0.000428 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101223161209 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.69D-04 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.48D-05 Max=3.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 54 RMS=3.88D-07 Max=4.17D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.32D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035337 0.000011065 0.000167568 2 6 -0.000035338 -0.000010884 0.000167564 3 6 -0.000023279 0.000019799 -0.000044948 4 6 -0.000003678 -0.000008952 -0.000271626 5 6 -0.000003676 0.000008663 -0.000271658 6 6 -0.000023283 -0.000019843 -0.000044928 7 6 -0.000027692 0.000019351 0.000344121 8 6 -0.000027695 -0.000018984 0.000344140 9 1 -0.000001796 0.000001770 -0.000003955 10 1 0.000010182 0.000003269 -0.000037997 11 1 0.000010180 -0.000003310 -0.000038003 12 1 -0.000001798 -0.000001774 -0.000003959 13 1 -0.000008000 0.000007312 0.000063220 14 1 -0.000008001 -0.000007235 0.000063229 15 16 0.000089558 0.000000030 0.000049938 16 8 0.000542569 -0.000000169 -0.000225457 17 8 -0.000439688 -0.000000136 -0.000310728 18 1 -0.000006617 -0.000034872 0.000026762 19 1 -0.000006611 0.000034900 0.000026717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542569 RMS 0.000139713 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 15 Maximum DWI gradient std dev = 0.032089344 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 79 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 19.29957 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739310 0.709760 -0.136197 2 6 0 -0.739412 -0.709798 -0.135442 3 6 0 -1.943692 -1.409172 -0.166526 4 6 0 -3.152063 -0.697719 -0.193873 5 6 0 -3.151963 0.697965 -0.194616 6 6 0 -1.943490 1.409273 -0.168026 7 6 0 0.607090 1.347299 -0.079450 8 6 0 0.606896 -1.347470 -0.078016 9 1 0 -1.949300 -2.497567 -0.165543 10 1 0 -4.095459 -1.242261 -0.212921 11 1 0 -4.095280 1.242622 -0.214244 12 1 0 -1.948941 2.497670 -0.168203 13 1 0 0.824817 1.924057 -1.002336 14 1 0 0.824540 -1.925241 -1.000287 15 16 0 1.745240 -0.000040 0.160296 16 8 0 2.205750 0.000656 1.531116 17 8 0 2.723561 -0.000677 -0.905380 18 1 0 0.669801 2.101694 0.731820 19 1 0 0.669499 -2.101010 0.734057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419558 0.000000 3 C 2.437484 1.392975 0.000000 4 C 2.793868 2.413389 1.402524 0.000000 5 C 2.413389 2.793868 2.429142 1.395684 0.000000 6 C 1.392975 2.437484 2.818445 2.429142 1.402524 7 C 1.490795 2.459238 3.756621 4.280937 3.816461 8 C 2.459238 1.490795 2.552869 3.816461 4.280937 9 H 3.428102 2.158901 1.088411 2.164924 3.414479 10 H 3.883298 3.398907 2.158729 1.089442 2.157544 11 H 3.398907 3.883298 3.415204 2.157544 1.089442 12 H 2.158901 3.428102 3.906845 3.414479 2.164924 13 H 2.161297 3.183631 4.412894 4.831448 4.239161 14 H 3.183631 2.161297 2.936766 4.239161 4.831448 15 S 2.600906 2.600906 3.962409 4.959412 4.959412 16 O 3.457766 3.457766 4.699732 5.671815 5.671815 17 O 3.617712 3.617712 4.930823 5.959452 5.959452 18 H 2.162528 3.262286 4.468058 4.827034 4.175478 19 H 3.262286 2.162528 2.849291 4.175478 4.827035 6 7 8 9 10 6 C 0.000000 7 C 2.552869 0.000000 8 C 3.756621 2.694770 0.000000 9 H 3.906845 4.617958 2.804376 0.000000 10 H 3.415204 5.370065 4.705466 2.486772 0.000000 11 H 2.158729 4.705466 5.370065 4.312380 2.484883 12 H 1.088411 2.804376 4.617958 4.995238 4.312380 13 H 2.936766 1.109852 3.406574 5.286464 5.904054 14 H 4.412893 3.406573 1.109852 2.952718 5.029194 15 S 3.962409 1.779940 1.779940 4.471403 5.982990 16 O 4.699732 2.638766 2.638766 5.136557 6.655204 17 O 4.930823 2.641714 2.641714 5.349528 6.965634 18 H 2.849291 1.109596 3.543518 5.368254 5.897649 19 H 4.468059 3.543519 1.109596 2.797257 4.933461 11 12 13 14 15 11 H 0.000000 12 H 2.486772 0.000000 13 H 5.029194 2.952718 0.000000 14 H 5.904054 5.286464 3.849298 0.000000 15 S 5.982990 4.471403 2.429205 2.429205 0.000000 16 O 6.655205 5.136558 3.467683 3.467683 1.446104 17 O 6.965634 5.349528 2.705408 2.705408 1.446644 18 H 4.933461 2.797257 1.750109 4.386381 2.429093 19 H 5.897649 5.368254 4.386381 1.750109 2.429093 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 2.722567 3.364271 0.000000 19 H 2.722567 3.364271 4.202704 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5252286 0.6778997 0.6019989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0706447249 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000115 0.000000 0.000432 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101292748385 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.41D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.47D-05 Max=3.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.75D-06 Max=8.06D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.77D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.11D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.98D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032553 0.000011285 0.000152195 2 6 -0.000032554 -0.000011116 0.000152214 3 6 -0.000019345 0.000019538 -0.000041037 4 6 0.000001333 -0.000008854 -0.000246900 5 6 0.000001334 0.000008592 -0.000246891 6 6 -0.000019346 -0.000019579 -0.000041017 7 6 -0.000024038 0.000017414 0.000314123 8 6 -0.000024040 -0.000017073 0.000314141 9 1 -0.000001484 0.000001750 -0.000003606 10 1 0.000010640 0.000003256 -0.000034456 11 1 0.000010641 -0.000003295 -0.000034446 12 1 -0.000001483 -0.000001754 -0.000003600 13 1 -0.000007649 0.000004921 0.000059902 14 1 -0.000007648 -0.000004864 0.000059906 15 16 0.000081410 0.000000009 0.000045667 16 8 0.000487694 -0.000000142 -0.000217702 17 8 -0.000410849 -0.000000113 -0.000273119 18 1 -0.000006033 -0.000033752 0.000022327 19 1 -0.000006029 0.000033778 0.000022297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487694 RMS 0.000127421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000025 at pt 15 Maximum DWI gradient std dev = 0.035369065 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 80 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 19.54393 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740117 0.709730 -0.130131 2 6 0 -0.740219 -0.709762 -0.129376 3 6 0 -1.944333 -1.409128 -0.168162 4 6 0 -3.152492 -0.697734 -0.203687 5 6 0 -3.152392 0.697969 -0.204430 6 6 0 -1.944131 1.409228 -0.169661 7 6 0 0.605758 1.347680 -0.066974 8 6 0 0.605564 -1.347838 -0.065539 9 1 0 -1.949908 -2.497527 -0.167267 10 1 0 -4.095730 -1.242279 -0.229285 11 1 0 -4.095552 1.242623 -0.230607 12 1 0 -1.949549 2.497628 -0.169925 13 1 0 0.823260 1.933214 -0.984412 14 1 0 0.822982 -1.934379 -0.982353 15 16 0 1.745794 -0.000040 0.160847 16 8 0 2.220904 0.000653 1.526725 17 8 0 2.712739 -0.000682 -0.915169 18 1 0 0.667280 2.094657 0.751299 19 1 0 0.666979 -2.093952 0.753529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419492 0.000000 3 C 2.437446 1.393021 0.000000 4 C 2.793908 2.413448 1.402495 0.000000 5 C 2.413448 2.793908 2.429111 1.395703 0.000000 6 C 1.393021 2.437446 2.818356 2.429111 1.402495 7 C 1.490754 2.459393 3.756753 4.280987 3.816374 8 C 2.459393 1.490754 2.552697 3.816374 4.280987 9 H 3.428042 2.158909 1.088414 2.164900 3.414461 10 H 3.883338 3.398972 2.158723 1.089441 2.157561 11 H 3.398972 3.883338 3.415175 2.157561 1.089441 12 H 2.158909 3.428042 3.906760 3.414461 2.164900 13 H 2.161215 3.187612 4.415550 4.830944 4.235564 14 H 3.187612 2.161216 2.932035 4.235564 4.830944 15 S 2.601576 2.601576 3.963687 4.961136 4.961136 16 O 3.466353 3.466353 4.712677 5.688185 5.688185 17 O 3.611534 3.611534 4.922404 5.949203 5.949204 18 H 2.162338 3.259050 4.465696 4.827018 4.177804 19 H 3.259050 2.162338 2.852621 4.177804 4.827018 6 7 8 9 10 6 C 0.000000 7 C 2.552697 0.000000 8 C 3.756753 2.695519 0.000000 9 H 3.906760 4.618128 2.804028 0.000000 10 H 3.415175 5.370123 4.705330 2.486774 0.000000 11 H 2.158723 4.705330 5.370123 4.312368 2.484902 12 H 1.088414 2.804028 4.618128 4.995155 4.312368 13 H 2.932035 1.109886 3.414238 5.290524 5.903425 14 H 4.415550 3.414238 1.109886 2.944558 5.023927 15 S 3.963687 1.779869 1.779869 4.472507 5.984879 16 O 4.712676 2.638760 2.638760 5.148416 6.672954 17 O 4.922404 2.641379 2.641379 5.341710 6.954657 18 H 2.852621 1.109653 3.538616 5.364848 5.897707 19 H 4.465696 3.538616 1.109653 2.803362 4.937071 11 12 13 14 15 11 H 0.000000 12 H 2.486774 0.000000 13 H 5.023927 2.944558 0.000000 14 H 5.903425 5.290525 3.867593 0.000000 15 S 5.984879 4.472507 2.429024 2.429024 0.000000 16 O 6.672954 5.148415 3.463236 3.463236 1.446150 17 O 6.954657 5.341710 2.704603 2.704603 1.446649 18 H 4.937071 2.803361 1.750167 4.388955 2.428905 19 H 5.897707 5.364847 4.388954 1.750167 2.428905 16 17 18 19 16 O 0.000000 17 O 2.490934 0.000000 18 H 2.720273 3.369193 0.000000 19 H 2.720273 3.369193 4.188609 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5256243 0.6775281 0.6016381 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0490699252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000109 0.000000 0.000435 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101355870461 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.70D-04 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.54D-04 Max=1.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.46D-05 Max=3.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.76D-06 Max=8.08D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029907 0.000011483 0.000137107 2 6 -0.000029908 -0.000011335 0.000137114 3 6 -0.000015796 0.000019299 -0.000037124 4 6 0.000005687 -0.000008763 -0.000222506 5 6 0.000005688 0.000008524 -0.000222531 6 6 -0.000015801 -0.000019336 -0.000037105 7 6 -0.000020480 0.000015634 0.000284325 8 6 -0.000020482 -0.000015331 0.000284341 9 1 -0.000001202 0.000001731 -0.000003256 10 1 0.000011030 0.000003246 -0.000030963 11 1 0.000011028 -0.000003280 -0.000030965 12 1 -0.000001204 -0.000001734 -0.000003259 13 1 -0.000007309 0.000002592 0.000056545 14 1 -0.000007311 -0.000002523 0.000056548 15 16 0.000073998 0.000000028 0.000041480 16 8 0.000434049 -0.000000153 -0.000208971 17 8 -0.000381163 -0.000000102 -0.000236661 18 1 -0.000005461 -0.000032575 0.000017960 19 1 -0.000005456 0.000032593 0.000017919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434049 RMS 0.000115319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 17 Maximum DWI gradient std dev = 0.039256105 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 81 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 19.78829 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.740901 0.709704 -0.124075 2 6 0 -0.741003 -0.709729 -0.123319 3 6 0 -1.944897 -1.409089 -0.169798 4 6 0 -3.152790 -0.697747 -0.213486 5 6 0 -3.152690 0.697973 -0.214230 6 6 0 -1.944694 1.409187 -0.171299 7 6 0 0.604438 1.348027 -0.054474 8 6 0 0.604245 -1.348171 -0.053039 9 1 0 -1.950442 -2.497491 -0.168991 10 1 0 -4.095825 -1.242296 -0.245620 11 1 0 -4.095647 1.242622 -0.246944 12 1 0 -1.950083 2.497589 -0.171650 13 1 0 0.821728 1.942308 -0.966357 14 1 0 0.821448 -1.943453 -0.964289 15 16 0 1.746290 -0.000040 0.161395 16 8 0 2.235950 0.000649 1.522171 17 8 0 2.701739 -0.000686 -0.924844 18 1 0 0.664775 2.087488 0.770756 19 1 0 0.664476 -2.086762 0.772977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419433 0.000000 3 C 2.437412 1.393063 0.000000 4 C 2.793944 2.413502 1.402470 0.000000 5 C 2.413502 2.793944 2.429083 1.395720 0.000000 6 C 1.393063 2.437412 2.818276 2.429083 1.402470 7 C 1.490718 2.459535 3.756873 4.281033 3.816294 8 C 2.459535 1.490718 2.552541 3.816294 4.281033 9 H 3.427988 2.158916 1.088416 2.164878 3.414445 10 H 3.883374 3.399032 2.158718 1.089441 2.157576 11 H 3.399032 3.883374 3.415150 2.157576 1.089441 12 H 2.158916 3.427988 3.906682 3.414445 2.164878 13 H 2.161148 3.191573 4.418209 4.830475 4.232027 14 H 3.191572 2.161148 2.927358 4.232027 4.830475 15 S 2.602181 2.602181 3.964842 4.962692 4.962693 16 O 3.474842 3.474842 4.725421 5.704277 5.704278 17 O 3.605227 3.605227 4.913748 5.938639 5.938639 18 H 2.162160 3.255765 4.463304 4.827015 4.180190 19 H 3.255765 2.162160 2.856027 4.180190 4.827015 6 7 8 9 10 6 C 0.000000 7 C 2.552541 0.000000 8 C 3.756873 2.696198 0.000000 9 H 3.906682 4.618282 2.803712 0.000000 10 H 3.415150 5.370176 4.705205 2.486776 0.000000 11 H 2.158718 4.705205 5.370176 4.312357 2.484919 12 H 1.088416 2.803712 4.618282 4.995081 4.312357 13 H 2.927358 1.109916 3.421797 5.294575 5.902837 14 H 4.418209 3.421797 1.109916 2.936466 5.018733 15 S 3.964842 1.779806 1.779806 4.473504 5.986583 16 O 4.725421 2.638762 2.638762 5.160097 6.690394 17 O 4.913748 2.641069 2.641069 5.333679 6.943329 18 H 2.856027 1.109706 3.533561 5.361391 5.897779 19 H 4.463304 3.533561 1.109706 2.809590 4.940762 11 12 13 14 15 11 H 0.000000 12 H 2.486776 0.000000 13 H 5.018733 2.936465 0.000000 14 H 5.902837 5.294574 3.885761 0.000000 15 S 5.986583 4.473504 2.428858 2.428858 0.000000 16 O 6.690394 5.160098 3.458733 3.458733 1.446195 17 O 6.943329 5.333679 2.703959 2.703959 1.446651 18 H 4.940762 2.809590 1.750220 4.391288 2.428737 19 H 5.897779 5.361391 4.391288 1.750220 2.428738 16 17 18 19 16 O 0.000000 17 O 2.490953 0.000000 18 H 2.718108 3.374130 0.000000 19 H 2.718108 3.374130 4.174250 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5259790 0.6771928 0.6013125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0295951844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000102 0.000000 0.000438 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101412605425 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.44D-05 Max=3.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.78D-06 Max=8.09D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=3.88D-07 Max=4.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.76D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.31D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027397 0.000011680 0.000122246 2 6 -0.000027398 -0.000011544 0.000122262 3 6 -0.000012628 0.000019085 -0.000033225 4 6 0.000009394 -0.000008674 -0.000198496 5 6 0.000009395 0.000008463 -0.000198486 6 6 -0.000012628 -0.000019119 -0.000033204 7 6 -0.000017014 0.000014014 0.000254717 8 6 -0.000017016 -0.000013740 0.000254730 9 1 -0.000000955 0.000001714 -0.000002909 10 1 0.000011348 0.000003237 -0.000027534 11 1 0.000011349 -0.000003268 -0.000027526 12 1 -0.000000954 -0.000001717 -0.000002903 13 1 -0.000006985 0.000000292 0.000053152 14 1 -0.000006984 -0.000000242 0.000053152 15 16 0.000067356 0.000000003 0.000037362 16 8 0.000381578 -0.000000122 -0.000199321 17 8 -0.000350678 -0.000000078 -0.000201263 18 1 -0.000004894 -0.000031337 0.000013636 19 1 -0.000004890 0.000031353 0.000013609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381578 RMS 0.000103404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 21 Maximum DWI gradient std dev = 0.043962226 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 82 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 20.03266 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741663 0.709680 -0.118027 2 6 0 -0.741765 -0.709699 -0.117272 3 6 0 -1.945384 -1.409054 -0.171437 4 6 0 -3.152956 -0.697760 -0.223273 5 6 0 -3.152856 0.697975 -0.224015 6 6 0 -1.945181 1.409150 -0.172937 7 6 0 0.603131 1.348338 -0.041953 8 6 0 0.602937 -1.348469 -0.040517 9 1 0 -1.950900 -2.497458 -0.170715 10 1 0 -4.095744 -1.242312 -0.261930 11 1 0 -4.095565 1.242621 -0.263252 12 1 0 -1.950541 2.497555 -0.173373 13 1 0 0.820220 1.951332 -0.948176 14 1 0 0.819939 -1.952459 -0.946098 15 16 0 1.746727 -0.000039 0.161938 16 8 0 2.250886 0.000646 1.517456 17 8 0 2.690565 -0.000691 -0.934403 18 1 0 0.662289 2.080189 0.790183 19 1 0 0.661990 -2.079442 0.792398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419379 0.000000 3 C 2.437382 1.393101 0.000000 4 C 2.793976 2.413550 1.402446 0.000000 5 C 2.413550 2.793976 2.429058 1.395736 0.000000 6 C 1.393101 2.437382 2.818204 2.429058 1.402446 7 C 1.490685 2.459661 3.756980 4.281073 3.816222 8 C 2.459661 1.490685 2.552401 3.816222 4.281073 9 H 3.427939 2.158923 1.088419 2.164858 3.414430 10 H 3.883406 3.399085 2.158713 1.089440 2.157589 11 H 3.399085 3.883406 3.415127 2.157589 1.089440 12 H 2.158923 3.427939 3.906613 3.414430 2.164858 13 H 2.161093 3.195510 4.420869 4.830042 4.228551 14 H 3.195510 2.161094 2.922739 4.228551 4.830042 15 S 2.602723 2.602723 3.965872 4.964081 4.964081 16 O 3.483229 3.483229 4.737963 5.720089 5.720089 17 O 3.598789 3.598789 4.904857 5.927761 5.927761 18 H 2.161995 3.252432 4.460884 4.827027 4.182636 19 H 3.252432 2.161995 2.859509 4.182636 4.827027 6 7 8 9 10 6 C 0.000000 7 C 2.552401 0.000000 8 C 3.756980 2.696807 0.000000 9 H 3.906613 4.618420 2.803429 0.000000 10 H 3.415127 5.370222 4.705092 2.486778 0.000000 11 H 2.158713 4.705092 5.370222 4.312348 2.484934 12 H 1.088419 2.803429 4.618420 4.995014 4.312348 13 H 2.922739 1.109942 3.429248 5.298612 5.902288 14 H 4.420869 3.429248 1.109942 2.928446 5.013615 15 S 3.965872 1.779749 1.779749 4.474394 5.988103 16 O 4.737963 2.638774 2.638774 5.171601 6.707524 17 O 4.904857 2.640782 2.640782 5.325436 6.931654 18 H 2.859509 1.109755 3.528354 5.357886 5.897867 19 H 4.460884 3.528354 1.109755 2.815940 4.944535 11 12 13 14 15 11 H 0.000000 12 H 2.486778 0.000000 13 H 5.013615 2.928446 0.000000 14 H 5.902288 5.298612 3.903791 0.000000 15 S 5.988103 4.474394 2.428707 2.428708 0.000000 16 O 6.707523 5.171600 3.454175 3.454175 1.446239 17 O 6.931655 5.325436 2.703474 2.703475 1.446649 18 H 4.944535 2.815940 1.750268 4.393378 2.428590 19 H 5.897867 5.357885 4.393378 1.750268 2.428590 16 17 18 19 16 O 0.000000 17 O 2.490971 0.000000 18 H 2.716075 3.379077 0.000000 19 H 2.716075 3.379077 4.159632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5262935 0.6768938 0.6010222 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0122199777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000096 0.000000 0.000440 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101463024034 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.43D-05 Max=3.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.79D-06 Max=8.10D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.97D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025030 0.000011859 0.000107622 2 6 -0.000025020 -0.000011741 0.000107630 3 6 -0.000009825 0.000018895 -0.000029342 4 6 0.000012462 -0.000008581 -0.000174772 5 6 0.000012474 0.000008387 -0.000174786 6 6 -0.000009829 -0.000018917 -0.000029321 7 6 -0.000013638 0.000012547 0.000225271 8 6 -0.000013637 -0.000012313 0.000225288 9 1 -0.000000734 0.000001697 -0.000002564 10 1 0.000011605 0.000003230 -0.000024135 11 1 0.000011599 -0.000003255 -0.000024149 12 1 -0.000000737 -0.000001703 -0.000002563 13 1 -0.000006668 -0.000001944 0.000049721 14 1 -0.000006670 0.000002008 0.000049719 15 16 0.000061464 0.000000020 0.000033282 16 8 0.000330246 -0.000000134 -0.000188717 17 8 -0.000319388 -0.000000068 -0.000166902 18 1 -0.000004340 -0.000030039 0.000009379 19 1 -0.000004334 0.000030050 0.000009341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330246 RMS 0.000091673 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 23 Maximum DWI gradient std dev = 0.049778712 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 83 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 20.27702 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742402 0.709660 -0.111987 2 6 0 -0.742504 -0.709672 -0.111231 3 6 0 -1.945793 -1.409023 -0.173074 4 6 0 -3.152991 -0.697773 -0.233045 5 6 0 -3.152890 0.697977 -0.233788 6 6 0 -1.945591 1.409117 -0.174575 7 6 0 0.601836 1.348614 -0.029412 8 6 0 0.601642 -1.348730 -0.027976 9 1 0 -1.951284 -2.497429 -0.172437 10 1 0 -4.095487 -1.242328 -0.278212 11 1 0 -4.095308 1.242619 -0.279535 12 1 0 -1.950925 2.497525 -0.175097 13 1 0 0.818736 1.960284 -0.929873 14 1 0 0.818454 -1.961390 -0.927787 15 16 0 1.747106 -0.000039 0.162476 16 8 0 2.265710 0.000642 1.512580 17 8 0 2.679217 -0.000695 -0.943844 18 1 0 0.659822 2.072762 0.809576 19 1 0 0.659525 -2.071994 0.811781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419332 0.000000 3 C 2.437355 1.393134 0.000000 4 C 2.794004 2.413592 1.402426 0.000000 5 C 2.413592 2.794004 2.429036 1.395750 0.000000 6 C 1.393134 2.437355 2.818141 2.429036 1.402426 7 C 1.490656 2.459773 3.757075 4.281108 3.816158 8 C 2.459773 1.490656 2.552276 3.816158 4.281108 9 H 3.427896 2.158929 1.088421 2.164841 3.414417 10 H 3.883435 3.399132 2.158709 1.089440 2.157601 11 H 3.399132 3.883435 3.415107 2.157601 1.089440 12 H 2.158929 3.427896 3.906551 3.414417 2.164841 13 H 2.161053 3.199423 4.423528 4.829643 4.225135 14 H 3.199423 2.161053 2.918178 4.225135 4.829642 15 S 2.603200 2.603200 3.966779 4.965301 4.965301 16 O 3.491512 3.491512 4.750299 5.735617 5.735617 17 O 3.592223 3.592223 4.895733 5.916570 5.916570 18 H 2.161841 3.249053 4.458437 4.827055 4.185143 19 H 3.249053 2.161841 2.863067 4.185143 4.827056 6 7 8 9 10 6 C 0.000000 7 C 2.552276 0.000000 8 C 3.757075 2.697344 0.000000 9 H 3.906551 4.618541 2.803178 0.000000 10 H 3.415107 5.370262 4.704993 2.486780 0.000000 11 H 2.158709 4.704993 5.370262 4.312340 2.484947 12 H 1.088421 2.803178 4.618541 4.994955 4.312340 13 H 2.918178 1.109963 3.436586 5.302634 5.901777 14 H 4.423527 3.436586 1.109963 2.920503 5.008574 15 S 3.966779 1.779699 1.779699 4.475177 5.989438 16 O 4.750300 2.638796 2.638796 5.182922 6.724339 17 O 4.895732 2.640518 2.640518 5.316982 6.919634 18 H 2.863067 1.109799 3.522995 5.354333 5.897972 19 H 4.458437 3.522995 1.109799 2.822411 4.948390 11 12 13 14 15 11 H 0.000000 12 H 2.486780 0.000000 13 H 5.008574 2.920503 0.000000 14 H 5.901776 5.302634 3.921675 0.000000 15 S 5.989438 4.475177 2.428573 2.428573 0.000000 16 O 6.724339 5.182922 3.449567 3.449567 1.446282 17 O 6.919634 5.316981 2.703151 2.703151 1.446644 18 H 4.948390 2.822411 1.750311 4.395222 2.428462 19 H 5.897972 5.354333 4.395222 1.750311 2.428462 16 17 18 19 16 O 0.000000 17 O 2.490986 0.000000 18 H 2.714180 3.384031 0.000000 19 H 2.714180 3.384030 4.144757 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5265685 0.6766310 0.6007670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9969427768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000090 0.000000 0.000443 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101507189636 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.10D-03 Max=4.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.71D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.53D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.42D-05 Max=3.12D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.11D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=3.88D-07 Max=4.23D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 35 RMS=6.33D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022780 0.000012018 0.000093186 2 6 -0.000022782 -0.000011914 0.000093207 3 6 -0.000007406 0.000018720 -0.000025485 4 6 0.000014927 -0.000008500 -0.000151355 5 6 0.000014927 0.000008339 -0.000151349 6 6 -0.000007407 -0.000018748 -0.000025458 7 6 -0.000010347 0.000011261 0.000195977 8 6 -0.000010347 -0.000011049 0.000195987 9 1 -0.000000547 0.000001686 -0.000002227 10 1 0.000011788 0.000003222 -0.000020800 11 1 0.000011791 -0.000003246 -0.000020791 12 1 -0.000000545 -0.000001688 -0.000002225 13 1 -0.000006363 -0.000004152 0.000046250 14 1 -0.000006361 0.000004193 0.000046245 15 16 0.000056306 0.000000001 0.000029281 16 8 0.000280004 -0.000000104 -0.000177189 17 8 -0.000287277 -0.000000048 -0.000133558 18 1 -0.000003791 -0.000028685 0.000005164 19 1 -0.000003788 0.000028692 0.000005141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287277 RMS 0.000080129 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 21 Maximum DWI gradient std dev = 0.057175933 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 84 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 20.52139 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743118 0.709643 -0.105952 2 6 0 -0.743220 -0.709648 -0.105197 3 6 0 -1.946126 -1.408996 -0.174712 4 6 0 -3.152894 -0.697784 -0.242804 5 6 0 -3.152794 0.697978 -0.243546 6 6 0 -1.945923 1.409089 -0.176212 7 6 0 0.600553 1.348853 -0.016855 8 6 0 0.600359 -1.348956 -0.015418 9 1 0 -1.951593 -2.497405 -0.174159 10 1 0 -4.095054 -1.242342 -0.294471 11 1 0 -4.094875 1.242616 -0.295793 12 1 0 -1.951234 2.497498 -0.176817 13 1 0 0.817274 1.969158 -0.911454 14 1 0 0.816991 -1.970245 -0.909357 15 16 0 1.747425 -0.000039 0.163010 16 8 0 2.280419 0.000639 1.507543 17 8 0 2.667698 -0.000699 -0.953166 18 1 0 0.657377 2.065211 0.828926 19 1 0 0.657081 -2.064421 0.831125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419291 0.000000 3 C 2.437332 1.393163 0.000000 4 C 2.794029 2.413629 1.402408 0.000000 5 C 2.413629 2.794029 2.429017 1.395762 0.000000 6 C 1.393163 2.437332 2.818086 2.429017 1.402408 7 C 1.490631 2.459869 3.757156 4.281138 3.816103 8 C 2.459869 1.490631 2.552169 3.816103 4.281138 9 H 3.427859 2.158933 1.088422 2.164826 3.414406 10 H 3.883459 3.399173 2.158705 1.089439 2.157612 11 H 3.399173 3.883459 3.415089 2.157612 1.089439 12 H 2.158933 3.427859 3.906498 3.414406 2.164826 13 H 2.161026 3.203310 4.426183 4.829276 4.221781 14 H 3.203310 2.161026 2.913678 4.221782 4.829276 15 S 2.603612 2.603612 3.967561 4.966353 4.966353 16 O 3.499690 3.499690 4.762429 5.750860 5.750860 17 O 3.585530 3.585530 4.886375 5.905069 5.905069 18 H 2.161701 3.245628 4.455966 4.827102 4.187711 19 H 3.245628 2.161701 2.866701 4.187711 4.827101 6 7 8 9 10 6 C 0.000000 7 C 2.552169 0.000000 8 C 3.757156 2.697809 0.000000 9 H 3.906498 4.618646 2.802961 0.000000 10 H 3.415089 5.370297 4.704906 2.486782 0.000000 11 H 2.158705 4.704906 5.370297 4.312332 2.484958 12 H 1.088422 2.802961 4.618646 4.994904 4.312332 13 H 2.913678 1.109979 3.443808 5.306638 5.901302 14 H 4.426183 3.443808 1.109979 2.912640 5.003610 15 S 3.967561 1.779656 1.779656 4.475852 5.990590 16 O 4.762429 2.638829 2.638829 5.194061 6.740839 17 O 4.886375 2.640276 2.640276 5.308318 6.907269 18 H 2.866701 1.109839 3.517485 5.350735 5.898095 19 H 4.455965 3.517485 1.109839 2.829001 4.952329 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 H 5.003610 2.912640 0.000000 14 H 5.901302 5.306639 3.939403 0.000000 15 S 5.990590 4.475852 2.428454 2.428454 0.000000 16 O 6.740839 5.194060 3.444910 3.444910 1.446323 17 O 6.907269 5.308318 2.702988 2.702988 1.446635 18 H 4.952329 2.829001 1.750348 4.396818 2.428354 19 H 5.898095 5.350734 4.396817 1.750348 2.428354 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 2.712423 3.388986 0.000000 19 H 2.712423 3.388986 4.129632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.5268046 0.6764043 0.6005470 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9837605893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000083 0.000000 0.000445 Rot= 1.000000 0.000000 0.000124 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101545158085 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.33D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.11D-03 Max=4.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=7.72D-04 Max=1.06D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.52D-04 Max=1.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=3.41D-05 Max=3.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=5.80D-06 Max=8.12D-05 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=1.78D-06 Max=2.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 55 RMS=3.88D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 33 RMS=6.34D-08 Max=6.75D-07 NDo= 60 LinEq1: Iter= 9 NonCon= 7 RMS=1.10D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=2.30D-09 Max=2.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020658 0.000012139 0.000078923 2 6 -0.000020658 -0.000012055 0.000078933 3 6 -0.000005364 0.000018575 -0.000021632 4 6 0.000016787 -0.000008442 -0.000128172 5 6 0.000016788 0.000008302 -0.000128193 6 6 -0.000005369 -0.000018596 -0.000021624 7 6 -0.000007127 0.000010120 0.000166814 8 6 -0.000007131 -0.000009942 0.000166827 9 1 -0.000000385 0.000001674 -0.000001889 10 1 0.000011913 0.000003216 -0.000017488 11 1 0.000011911 -0.000003236 -0.000017490 12 1 -0.000000387 -0.000001676 -0.000001887 13 1 -0.000006067 -0.000006291 0.000042737 14 1 -0.000006068 0.000006347 0.000042730 15 16 0.000051903 0.000000021 0.000025394 16 8 0.000230776 -0.000000115 -0.000164807 17 8 -0.000254360 -0.000000040 -0.000101170 18 1 -0.000003255 -0.000027275 0.000001016 19 1 -0.000003249 0.000027275 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254360 RMS 0.000068793 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000015 at pt 42 Maximum DWI gradient std dev = 0.066916770 at pt 286 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 85 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24437 NET REACTION COORDINATE UP TO THIS POINT = 20.76576 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001428 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697324 0.732312 -0.667968 2 6 0 -0.697563 -0.733126 -0.667286 3 6 0 -1.846527 -1.414221 -0.077072 4 6 0 -2.895752 -0.724719 0.427300 5 6 0 -2.895520 0.725639 0.426598 6 6 0 -1.846075 1.414327 -0.078432 7 6 0 0.429756 1.420919 -1.024315 8 6 0 0.429168 -1.422570 -1.023317 9 1 0 -1.828841 -2.504106 -0.077244 10 1 0 -3.763270 -1.230613 0.849953 11 1 0 -3.762875 1.232216 0.848773 12 1 0 -1.828072 2.504206 -0.079690 13 1 0 1.142599 1.088092 -1.773228 14 1 0 1.142377 -1.090383 -1.772119 15 16 0 1.775246 0.000064 0.359381 16 8 0 1.376698 0.001199 1.724247 17 8 0 3.084153 -0.000116 -0.201732 18 1 0 0.544455 2.474977 -0.799400 19 1 0 0.543540 -2.476490 -0.797613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465438 0.000000 3 C 2.505480 1.460261 0.000000 4 C 2.855807 2.455651 1.353025 0.000000 5 C 2.455643 2.855800 2.435790 1.450359 0.000000 6 C 1.460249 2.505471 2.828549 2.435796 1.353027 7 C 1.368018 2.457280 3.757227 4.215442 3.694053 8 C 2.457392 1.368070 2.464597 3.694100 4.215520 9 H 3.479036 2.182730 1.090028 2.135200 3.438447 10 H 3.944259 3.456598 2.137052 1.089565 2.181545 11 H 3.456589 3.944255 3.396058 2.181545 1.089567 12 H 2.182721 3.479028 3.918472 3.438450 2.135199 13 H 2.175660 2.815339 4.251281 4.943367 4.612701 14 H 2.815292 2.175699 3.451319 4.612768 4.943370 15 S 2.775831 2.776040 3.912535 4.727382 4.727265 16 O 3.249428 3.249803 3.954408 4.523589 4.523334 17 O 3.879871 3.880131 5.130969 6.056401 6.056238 18 H 2.143868 3.442671 4.622166 4.855705 4.049282 19 H 3.442813 2.143978 2.712935 4.049425 4.855869 6 7 8 9 10 6 C 0.000000 7 C 2.464579 0.000000 8 C 3.757330 2.843490 0.000000 9 H 3.918471 4.626449 2.676449 0.000000 10 H 3.396062 5.303298 4.595925 2.494693 0.000000 11 H 2.137053 4.595892 5.303380 4.307911 2.462829 12 H 1.090029 2.676493 4.626569 5.008313 4.307911 13 H 3.451222 1.086181 2.715653 4.960817 6.027024 14 H 4.251234 2.715452 1.086148 3.701263 5.564197 15 S 3.912262 2.396620 2.397429 4.410324 5.694768 16 O 3.953840 3.235258 3.236362 4.449427 5.357333 17 O 5.130595 3.121186 3.122070 5.515703 7.036147 18 H 2.712823 1.083873 3.905676 5.562851 5.916777 19 H 4.622331 3.905655 1.083868 2.479494 4.776536 11 12 13 14 15 11 H 0.000000 12 H 2.494687 0.000000 13 H 5.564111 3.701126 0.000000 14 H 6.027026 4.960742 2.178475 0.000000 15 S 5.694602 4.409922 2.476301 2.476467 0.000000 16 O 5.356965 4.448571 3.669941 3.670291 1.421865 17 O 7.035908 5.515114 2.724597 2.724939 1.424109 18 H 4.776403 2.479460 1.797100 3.743726 2.997134 19 H 5.916951 5.563029 3.743920 1.797097 2.998175 16 17 18 19 16 O 0.000000 17 O 2.573869 0.000000 18 H 3.630565 3.596298 0.000000 19 H 3.632199 3.597529 4.951467 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9897205 0.6993248 0.6532800 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4219887628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= 0.014247 -0.000024 -0.026970 Rot= 0.999997 -0.000026 -0.002401 0.000000 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.376919474962E-02 A.U. after 20 cycles NFock= 19 Conv=0.93D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=5.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.26D-05 Max=7.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.08D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.72D-08 Max=8.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.31D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.14D-09 Max=2.80D-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 -0.000177978 0.000085397 -0.000122436 2 6 -0.000122160 -0.000153214 -0.000169052 3 6 0.000006531 -0.000125925 0.000072580 4 6 -0.000048434 0.000027266 0.000108689 5 6 -0.000050557 -0.000027452 0.000109983 6 6 0.000001630 0.000128365 0.000073184 7 6 -0.001452004 0.001596424 -0.002369576 8 6 -0.001509210 -0.001530706 -0.002310383 9 1 -0.000012653 -0.000009022 0.000033433 10 1 -0.000000092 0.000008676 0.000011816 11 1 -0.000000243 -0.000008825 0.000010362 12 1 -0.000011561 0.000009259 0.000035469 13 1 -0.000094172 0.000098257 0.000240878 14 1 -0.000096520 -0.000101220 0.000230754 15 16 0.003896763 -0.000001335 0.004227933 16 8 -0.000250441 -0.000002222 0.000982242 17 8 0.000433688 -0.000002663 -0.000403467 18 1 -0.000252134 0.000152296 -0.000381615 19 1 -0.000260453 -0.000143357 -0.000380794 ------------------------------------------------------------------- Cartesian Forces: Max 0.004227933 RMS 0.000986591 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004706 at pt 18 Maximum DWI gradient std dev = 0.058341261 at pt 19 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.24431 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695980 0.734448 -0.669498 2 6 0 -0.696229 -0.735293 -0.668860 3 6 0 -1.847512 -1.414755 -0.076038 4 6 0 -2.895571 -0.725499 0.427705 5 6 0 -2.895348 0.726414 0.427002 6 6 0 -1.847055 1.414850 -0.077377 7 6 0 0.418229 1.429323 -1.037383 8 6 0 0.417667 -1.430880 -1.036251 9 1 0 -1.829617 -2.504733 -0.075616 10 1 0 -3.763508 -1.230274 0.850871 11 1 0 -3.763142 1.231870 0.849648 12 1 0 -1.828811 2.504823 -0.078007 13 1 0 1.147903 1.087375 -1.765007 14 1 0 1.147618 -1.089701 -1.763934 15 16 0 1.783740 0.000060 0.368629 16 8 0 1.375709 0.001185 1.728708 17 8 0 3.086179 -0.000131 -0.203450 18 1 0 0.528008 2.485879 -0.822681 19 1 0 0.527080 -2.487299 -0.820713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469741 0.000000 3 C 2.509441 1.462381 0.000000 4 C 2.858934 2.457572 1.351762 0.000000 5 C 2.457559 2.858955 2.436312 1.451913 0.000000 6 C 1.462371 2.509456 2.829606 2.436307 1.351762 7 C 1.363690 2.462395 3.761189 4.215568 3.690297 8 C 2.462389 1.363665 2.460347 3.690295 4.215578 9 H 3.482833 2.183443 1.090125 2.134306 3.439290 10 H 3.947326 3.458727 2.136407 1.089578 2.182199 11 H 3.458716 3.947347 3.395756 2.182203 1.089578 12 H 2.183437 3.482844 3.919623 3.439288 2.134309 13 H 2.173615 2.815046 4.252739 4.944106 4.613359 14 H 2.814989 2.173606 3.453325 4.613383 4.944092 15 S 2.786762 2.787001 3.922425 4.735597 4.735490 16 O 3.252839 3.253254 3.956153 4.523772 4.523530 17 O 3.880919 3.881196 5.134072 6.058535 6.058383 18 H 2.142224 3.449401 4.627690 4.857706 4.046825 19 H 3.449405 2.142211 2.709903 4.046854 4.857752 6 7 8 9 10 6 C 0.000000 7 C 2.460352 0.000000 8 C 3.761195 2.860203 0.000000 9 H 3.919623 4.631911 2.669507 0.000000 10 H 3.395750 5.303384 4.591699 2.494505 0.000000 11 H 2.136410 4.591702 5.303396 4.307764 2.462144 12 H 1.090125 2.669511 4.631916 5.009556 4.307762 13 H 3.453275 1.085721 2.721385 4.962148 6.027958 14 H 4.252684 2.721281 1.085704 3.703601 5.565620 15 S 3.922145 2.425754 2.426403 4.419015 5.702476 16 O 3.955578 3.256932 3.257860 4.450767 5.357111 17 O 5.133699 3.139545 3.140311 5.518553 7.038683 18 H 2.709890 1.083725 3.924129 5.569804 5.918419 19 H 4.627724 3.924120 1.083720 2.471740 4.773201 11 12 13 14 15 11 H 0.000000 12 H 2.494512 0.000000 13 H 5.565578 3.703506 0.000000 14 H 6.027940 4.962064 2.177077 0.000000 15 S 5.702335 4.418579 2.477689 2.477914 0.000000 16 O 5.356782 4.449872 3.665754 3.666143 1.419967 17 O 7.038468 5.517939 2.716255 2.716669 1.422541 18 H 4.773174 2.471739 1.796681 3.748953 3.029088 19 H 5.918473 5.569839 3.749054 1.796666 3.029964 16 17 18 19 16 O 0.000000 17 O 2.580493 0.000000 18 H 3.660859 3.620488 0.000000 19 H 3.662277 3.621602 4.973178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9743380 0.6973038 0.6517995 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1146576673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000256 0.000000 -0.000265 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.318226695771E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.54D-03 Max=3.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.61D-04 Max=5.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.38D-05 Max=7.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.62D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.93D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.29D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=5.18D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.40D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.35D-09 Max=2.95D-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 0.000056456 0.000360908 -0.000334695 2 6 0.000053851 -0.000356138 -0.000331541 3 6 -0.000139293 -0.000160480 0.000198558 4 6 -0.000026818 -0.000084352 0.000158472 5 6 -0.000026926 0.000083160 0.000158564 6 6 -0.000138155 0.000160365 0.000201884 7 6 -0.002759054 0.002287706 -0.003681054 8 6 -0.002751271 -0.002287323 -0.003666945 9 1 -0.000020426 -0.000013852 0.000036376 10 1 -0.000002763 0.000010674 0.000024002 11 1 -0.000002847 -0.000010797 0.000023891 12 1 -0.000020417 0.000013863 0.000036857 13 1 -0.000011942 0.000083263 0.000245413 14 1 -0.000010338 -0.000082141 0.000244679 15 16 0.006244055 -0.000001478 0.006821926 16 8 -0.000340099 -0.000000969 0.001648546 17 8 0.000712442 -0.000002262 -0.000610878 18 1 -0.000408686 0.000217014 -0.000587933 19 1 -0.000407769 -0.000217161 -0.000586121 ------------------------------------------------------------------- Cartesian Forces: Max 0.006821926 RMS 0.001588677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003109 at pt 14 Maximum DWI gradient std dev = 0.030285350 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24428 NET REACTION COORDINATE UP TO THIS POINT = 0.48859 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695006 0.736271 -0.670991 2 6 0 -0.695255 -0.737110 -0.670346 3 6 0 -1.848426 -1.415202 -0.075142 4 6 0 -2.895477 -0.726128 0.428224 5 6 0 -2.895253 0.727040 0.427521 6 6 0 -1.847968 1.415299 -0.076472 7 6 0 0.407061 1.437246 -1.050614 8 6 0 0.406519 -1.438796 -1.049440 9 1 0 -1.830403 -2.505257 -0.074138 10 1 0 -3.763657 -1.229961 0.852024 11 1 0 -3.763293 1.231552 0.850801 12 1 0 -1.829598 2.505349 -0.076511 13 1 0 1.151957 1.087682 -1.758338 14 1 0 1.151678 -1.090004 -1.757250 15 16 0 1.792316 0.000059 0.378037 16 8 0 1.374859 0.001184 1.733389 17 8 0 3.088200 -0.000136 -0.205091 18 1 0 0.510563 2.496527 -0.847255 19 1 0 0.509657 -2.497945 -0.845230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473381 0.000000 3 C 2.512817 1.464199 0.000000 4 C 2.861635 2.459258 1.350746 0.000000 5 C 2.459248 2.861650 2.436743 1.453168 0.000000 6 C 1.464190 2.512826 2.830501 2.436740 1.350747 7 C 1.360158 2.467291 3.764999 4.215911 3.687080 8 C 2.467286 1.360140 2.456540 3.687080 4.215917 9 H 3.486095 2.184117 1.090204 2.133553 3.439958 10 H 3.949970 3.460579 2.135899 1.089583 2.182700 11 H 3.460569 3.949984 3.395496 2.182702 1.089583 12 H 2.184111 3.486102 3.920596 3.439956 2.133554 13 H 2.171885 2.815277 4.254395 4.944965 4.613887 14 H 2.815223 2.171879 3.454832 4.613910 4.944950 15 S 2.798078 2.798309 3.932345 4.743972 4.743865 16 O 3.256645 3.257053 3.958093 4.524180 4.523938 17 O 3.882268 3.882541 5.137078 6.060737 6.060585 18 H 2.140787 3.455677 4.632776 4.859369 4.044222 19 H 3.455680 2.140780 2.706644 4.044249 4.859407 6 7 8 9 10 6 C 0.000000 7 C 2.456540 0.000000 8 C 3.765001 2.876042 0.000000 9 H 3.920595 4.637141 2.663150 0.000000 10 H 3.395492 5.303669 4.587978 2.494319 0.000000 11 H 2.135900 4.587978 5.303679 4.307588 2.461513 12 H 1.090205 2.663149 4.637142 5.010606 4.307586 13 H 3.454787 1.085329 2.727876 4.963891 6.028990 14 H 4.254343 2.727780 1.085317 3.705214 5.566724 15 S 3.932067 2.454686 2.455286 4.427772 5.710206 16 O 3.957515 3.278655 3.279537 4.452315 5.356946 17 O 5.136706 3.157449 3.158177 5.521361 7.041158 18 H 2.706627 1.083580 3.941887 5.576350 5.919732 19 H 4.632803 3.941882 1.083575 2.463842 4.769661 11 12 13 14 15 11 H 0.000000 12 H 2.494322 0.000000 13 H 5.566686 3.705130 0.000000 14 H 6.028971 4.963814 2.177687 0.000000 15 S 5.710068 4.427341 2.481347 2.481553 0.000000 16 O 5.356619 4.451418 3.663649 3.664023 1.418186 17 O 7.040946 5.520753 2.710158 2.710558 1.421040 18 H 4.769634 2.463834 1.796191 3.755306 3.062121 19 H 5.919778 5.576378 3.755402 1.796182 3.062943 16 17 18 19 16 O 0.000000 17 O 2.587131 0.000000 18 H 3.692353 3.645533 0.000000 19 H 3.693711 3.646603 4.994473 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9591158 0.6951958 0.6503265 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.8026242894 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000300 0.000000 -0.000326 Rot= 1.000000 0.000000 -0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.238153418411E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.49D-03 Max=2.84D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.35D-04 Max=4.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.96D-05 Max=7.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.19D-05 Max=2.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.88D-06 Max=5.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.52D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=6.31D-08 Max=7.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.48D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.45D-09 Max=3.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083029 0.000412727 -0.000426629 2 6 0.000083477 -0.000411124 -0.000424828 3 6 -0.000206565 -0.000147098 0.000223630 4 6 -0.000029956 -0.000104292 0.000211303 5 6 -0.000029968 0.000103426 0.000212102 6 6 -0.000206473 0.000147546 0.000226303 7 6 -0.003405776 0.002605687 -0.004506343 8 6 -0.003400090 -0.002603868 -0.004492771 9 1 -0.000022612 -0.000012920 0.000043597 10 1 -0.000001147 0.000010453 0.000035593 11 1 -0.000001175 -0.000010575 0.000035695 12 1 -0.000022621 0.000012985 0.000044064 13 1 -0.000007823 0.000090301 0.000217875 14 1 -0.000007621 -0.000090126 0.000218200 15 16 0.007667253 -0.000001223 0.008435907 16 8 -0.000338987 -0.000000022 0.002125502 17 8 0.000876708 -0.000001829 -0.000700634 18 1 -0.000515096 0.000253299 -0.000740050 19 1 -0.000514556 -0.000253347 -0.000738515 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435907 RMS 0.001946634 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002228 at pt 67 Maximum DWI gradient std dev = 0.016394560 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 0.73290 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694369 0.737777 -0.672440 2 6 0 -0.694616 -0.738612 -0.671789 3 6 0 -1.849285 -1.415537 -0.074388 4 6 0 -2.895460 -0.726619 0.428840 5 6 0 -2.895237 0.727527 0.428141 6 6 0 -1.848828 1.415635 -0.075710 7 6 0 0.396208 1.444656 -1.064049 8 6 0 0.395682 -1.446202 -1.062838 9 1 0 -1.831131 -2.505653 -0.072650 10 1 0 -3.763702 -1.229693 0.853407 11 1 0 -3.763338 1.231281 0.852190 12 1 0 -1.830326 2.505747 -0.075008 13 1 0 1.154603 1.088705 -1.753401 14 1 0 1.154327 -1.091028 -1.752300 15 16 0 1.800957 0.000058 0.387592 16 8 0 1.374203 0.001185 1.738320 17 8 0 3.090221 -0.000140 -0.206615 18 1 0 0.492349 2.506803 -0.873125 19 1 0 0.491459 -2.508223 -0.871049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476388 0.000000 3 C 2.515603 1.465735 0.000000 4 C 2.863927 2.460740 1.349936 0.000000 5 C 2.460732 2.863938 2.437062 1.454146 0.000000 6 C 1.465727 2.515610 2.831173 2.437060 1.349937 7 C 1.357347 2.471926 3.768603 4.216423 3.684360 8 C 2.471919 1.357333 2.453131 3.684361 4.216427 9 H 3.488812 2.184736 1.090269 2.132897 3.440431 10 H 3.952208 3.462177 2.135493 1.089580 2.183070 11 H 3.462169 3.952220 3.395259 2.183073 1.089580 12 H 2.184730 3.488818 3.921330 3.440430 2.132899 13 H 2.170328 2.815774 4.256014 4.945765 4.614193 14 H 2.815723 2.170320 3.455775 4.614211 4.945748 15 S 2.809724 2.809947 3.942284 4.752483 4.752377 16 O 3.260877 3.261279 3.960289 4.524871 4.524628 17 O 3.883894 3.884162 5.139996 6.062998 6.062847 18 H 2.139632 3.461522 4.637454 4.860800 4.041639 19 H 3.461523 2.139626 2.703278 4.041663 4.860831 6 7 8 9 10 6 C 0.000000 7 C 2.453129 0.000000 8 C 3.768602 2.890858 0.000000 9 H 3.921329 4.642074 2.657368 0.000000 10 H 3.395256 5.304114 4.584685 2.494090 0.000000 11 H 2.135494 4.584683 5.304120 4.307369 2.460974 12 H 1.090269 2.657362 4.642071 5.011401 4.307367 13 H 3.455738 1.084929 2.734701 4.965777 6.029937 14 H 4.255967 2.734616 1.084919 3.706123 5.567400 15 S 3.942009 2.483435 2.483991 4.436493 5.717928 16 O 3.959710 3.300509 3.301352 4.453989 5.356883 17 O 5.139626 3.174954 3.175650 5.524061 7.043557 18 H 2.703262 1.083444 3.958735 5.582476 5.920835 19 H 4.637474 3.958733 1.083441 2.455987 4.766002 11 12 13 14 15 11 H 0.000000 12 H 2.494092 0.000000 13 H 5.567367 3.706051 0.000000 14 H 6.029918 4.965708 2.179733 0.000000 15 S 5.717791 4.436068 2.487323 2.487516 0.000000 16 O 5.356555 4.453089 3.663747 3.664111 1.416541 17 O 7.043346 5.523457 2.706427 2.706818 1.419607 18 H 4.765977 2.455975 1.795680 3.762386 3.096067 19 H 5.920872 5.582496 3.762472 1.795673 3.096842 16 17 18 19 16 O 0.000000 17 O 2.593741 0.000000 18 H 3.724974 3.671231 0.000000 19 H 3.726282 3.672263 5.015026 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9441055 0.6930008 0.6488703 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4878383396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000343 0.000000 -0.000386 Rot= 1.000000 0.000000 -0.000034 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146316882160E-02 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.14D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=2.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=4.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.58D-05 Max=2.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.42D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.28D-07 Max=2.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.04D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.47D-08 Max=1.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.12D-09 Max=3.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050496 0.000397871 -0.000484738 2 6 0.000051112 -0.000396398 -0.000482815 3 6 -0.000239798 -0.000113708 0.000213703 4 6 -0.000042106 -0.000096859 0.000259087 5 6 -0.000042064 0.000096177 0.000260230 6 6 -0.000239965 0.000114243 0.000215990 7 6 -0.003700248 0.002624665 -0.004955082 8 6 -0.003695171 -0.002624139 -0.004942671 9 1 -0.000022351 -0.000010023 0.000046632 10 1 0.000001382 0.000009211 0.000045785 11 1 0.000001389 -0.000009321 0.000045992 12 1 -0.000022378 0.000010092 0.000047048 13 1 -0.000021136 0.000097067 0.000166386 14 1 -0.000020939 -0.000096959 0.000166692 15 16 0.008399122 -0.000000962 0.009317937 16 8 -0.000259512 0.000000678 0.002439205 17 8 0.000956962 -0.000001435 -0.000694952 18 1 -0.000577636 0.000255343 -0.000832928 19 1 -0.000577159 -0.000255544 -0.000831501 ------------------------------------------------------------------- Cartesian Forces: Max 0.009317937 RMS 0.002128897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001579 at pt 45 Maximum DWI gradient std dev = 0.011100398 at pt 24 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 0.97723 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694036 0.739015 -0.673908 2 6 0 -0.694281 -0.739847 -0.673252 3 6 0 -1.850112 -1.415764 -0.073751 4 6 0 -2.895506 -0.727001 0.429560 5 6 0 -2.895283 0.727908 0.428863 6 6 0 -1.849655 1.415864 -0.075067 7 6 0 0.385606 1.451477 -1.077691 8 6 0 0.385093 -1.453023 -1.076448 9 1 0 -1.831804 -2.505929 -0.071177 10 1 0 -3.763646 -1.229474 0.855022 11 1 0 -3.763282 1.231058 0.853813 12 1 0 -1.831001 2.506025 -0.073521 13 1 0 1.155986 1.090163 -1.750137 14 1 0 1.155712 -1.092488 -1.749025 15 16 0 1.809637 0.000057 0.397278 16 8 0 1.373803 0.001187 1.743504 17 8 0 3.092238 -0.000142 -0.207977 18 1 0 0.473629 2.516491 -0.900000 19 1 0 0.472752 -2.517917 -0.897880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478862 0.000000 3 C 2.517891 1.467041 0.000000 4 C 2.865888 2.462062 1.349284 0.000000 5 C 2.462055 2.865897 2.437280 1.454908 0.000000 6 C 1.467035 2.517897 2.831629 2.437278 1.349284 7 C 1.355090 2.476213 3.771923 4.217021 3.682049 8 C 2.476204 1.355078 2.450088 3.682051 4.217023 9 H 3.491055 2.185291 1.090321 2.132319 3.440744 10 H 3.954122 3.463576 2.135167 1.089571 2.183348 11 H 3.463569 3.954132 3.395035 2.183350 1.089571 12 H 2.185287 3.491059 3.921836 3.440744 2.132320 13 H 2.168906 2.816400 4.257530 4.946489 4.614331 14 H 2.816353 2.168898 3.456302 4.614345 4.946473 15 S 2.821680 2.821897 3.952238 4.761096 4.760991 16 O 3.265613 3.266008 3.962801 4.525893 4.525649 17 O 3.885783 3.886048 5.142842 6.065300 6.065148 18 H 2.138686 3.466867 4.641669 4.862000 4.039118 19 H 3.466867 2.138681 2.699930 4.039139 4.862024 6 7 8 9 10 6 C 0.000000 7 C 2.450084 0.000000 8 C 3.771919 2.904501 0.000000 9 H 3.921836 4.646616 2.652134 0.000000 10 H 3.395032 5.304637 4.581767 2.493831 0.000000 11 H 2.135167 4.581764 5.304640 4.307119 2.460532 12 H 1.090322 2.652126 4.646611 5.011955 4.307118 13 H 3.456272 1.084535 2.741519 4.967663 6.030783 14 H 4.257487 2.741443 1.084527 3.706514 5.567756 15 S 3.951967 2.511976 2.512496 4.445167 5.725624 16 O 3.962221 3.322501 3.323312 4.455851 5.356987 17 O 5.142474 3.192093 3.192763 5.526651 7.045876 18 H 2.699915 1.083317 3.974420 5.588083 5.921728 19 H 4.641684 3.974421 1.083315 2.448379 4.762333 11 12 13 14 15 11 H 0.000000 12 H 2.493833 0.000000 13 H 5.567728 3.706453 0.000000 14 H 6.030765 4.967601 2.182651 0.000000 15 S 5.725488 4.444747 2.495392 2.495574 0.000000 16 O 5.356657 4.454948 3.665902 3.666258 1.415018 17 O 7.045665 5.526050 2.704827 2.705213 1.418238 18 H 4.762312 2.448366 1.795203 3.769723 3.130542 19 H 5.921758 5.588098 3.769800 1.795197 3.131276 16 17 18 19 16 O 0.000000 17 O 2.600250 0.000000 18 H 3.758349 3.697222 0.000000 19 H 3.759613 3.698225 5.034409 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9293424 0.6907213 0.6474370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1720535627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000376 0.000000 -0.000440 Rot= 1.000000 0.000000 -0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.493805772351E-03 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=2.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.97D-04 Max=3.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.65D-05 Max=7.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.70D-06 Max=6.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.23D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.00D-07 Max=2.69D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.27D-08 Max=6.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.35D-08 Max=1.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.83D-09 Max=2.69D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015313 0.000350773 -0.000530661 2 6 -0.000014618 -0.000349524 -0.000528815 3 6 -0.000253679 -0.000074448 0.000187741 4 6 -0.000055248 -0.000079113 0.000301372 5 6 -0.000055150 0.000078589 0.000302681 6 6 -0.000253948 0.000074974 0.000189746 7 6 -0.003765330 0.002454196 -0.005142080 8 6 -0.003760846 -0.002454547 -0.005130912 9 1 -0.000020888 -0.000006529 0.000046623 10 1 0.000004168 0.000007529 0.000054247 11 1 0.000004201 -0.000007621 0.000054505 12 1 -0.000020918 0.000006600 0.000046997 13 1 -0.000042544 0.000097906 0.000107232 14 1 -0.000042386 -0.000097869 0.000107521 15 16 0.008639616 -0.000000735 0.009676044 16 8 -0.000123098 0.000001190 0.002630116 17 8 0.000980274 -0.000001073 -0.000620767 18 1 -0.000602364 0.000234738 -0.000876453 19 1 -0.000601927 -0.000235038 -0.000875136 ------------------------------------------------------------------- Cartesian Forces: Max 0.009676044 RMS 0.002189811 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001113 at pt 45 Maximum DWI gradient std dev = 0.008589155 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.22156 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694001 0.740029 -0.675459 2 6 0 -0.694245 -0.740858 -0.674798 3 6 0 -1.850923 -1.415895 -0.073216 4 6 0 -2.895602 -0.727298 0.430392 5 6 0 -2.895378 0.728204 0.429698 6 6 0 -1.850467 1.415997 -0.074527 7 6 0 0.375210 1.457650 -1.091548 8 6 0 0.374709 -1.459197 -1.090277 9 1 0 -1.832429 -2.506096 -0.069735 10 1 0 -3.763495 -1.229300 0.856876 11 1 0 -3.763129 1.230882 0.855675 12 1 0 -1.831626 2.506195 -0.072068 13 1 0 1.156210 1.091788 -1.748493 14 1 0 1.155938 -1.094116 -1.747372 15 16 0 1.818334 0.000056 0.407085 16 8 0 1.373722 0.001190 1.748950 17 8 0 3.094251 -0.000144 -0.209134 18 1 0 0.454678 2.525414 -0.927607 19 1 0 0.453813 -2.526849 -0.925446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480887 0.000000 3 C 2.519756 1.468155 0.000000 4 C 2.867578 2.463250 1.348756 0.000000 5 C 2.463244 2.867585 2.437410 1.455502 0.000000 6 C 1.468150 2.519761 2.831892 2.437409 1.348756 7 C 1.353263 2.480091 3.774907 4.217642 3.680085 8 C 2.480082 1.353253 2.447391 3.680087 4.217643 9 H 3.492885 2.185779 1.090364 2.131804 3.440929 10 H 3.955768 3.464808 2.134905 1.089556 2.183559 11 H 3.464802 3.955775 3.394820 2.183561 1.089556 12 H 2.185776 3.492889 3.922138 3.440929 2.131805 13 H 2.167583 2.817019 4.258858 4.947099 4.614334 14 H 2.816977 2.167575 3.456522 4.614345 4.947084 15 S 2.833953 2.834163 3.962203 4.769778 4.769674 16 O 3.270952 3.271342 3.965697 4.527298 4.527051 17 O 3.887952 3.888214 5.145636 6.067627 6.067475 18 H 2.137906 3.471667 4.645395 4.862990 4.036721 19 H 3.471666 2.137902 2.696724 4.036739 4.863010 6 7 8 9 10 6 C 0.000000 7 C 2.447387 0.000000 8 C 3.774902 2.916846 0.000000 9 H 3.922137 4.650705 2.647444 0.000000 10 H 3.394817 5.305180 4.579190 2.493558 0.000000 11 H 2.134905 4.579187 5.305182 4.306854 2.460183 12 H 1.090364 2.647435 4.650698 5.012292 4.306853 13 H 3.456498 1.084155 2.748002 4.969403 6.031492 14 H 4.258819 2.747935 1.084148 3.706547 5.567872 15 S 3.961936 2.540293 2.540780 4.453788 5.733275 16 O 3.965116 3.344658 3.345440 4.457971 5.357322 17 O 5.145271 3.208894 3.209542 5.529141 7.048112 18 H 2.696710 1.083196 3.988732 5.593112 5.922436 19 H 4.645406 3.988734 1.083194 2.441224 4.758780 11 12 13 14 15 11 H 0.000000 12 H 2.493559 0.000000 13 H 5.567848 3.706496 0.000000 14 H 6.031475 4.969348 2.185904 0.000000 15 S 5.733140 4.453373 2.505355 2.505527 0.000000 16 O 5.356988 4.457064 3.669990 3.670339 1.413607 17 O 7.047901 5.528543 2.705170 2.705551 1.416930 18 H 4.758761 2.441209 1.794794 3.776874 3.165185 19 H 5.922460 5.593123 3.776944 1.794789 3.165881 16 17 18 19 16 O 0.000000 17 O 2.606591 0.000000 18 H 3.792138 3.723170 0.000000 19 H 3.793364 3.724145 5.052264 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9148432 0.6883573 0.6460303 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.8563857292 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000402 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000048 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.481063205996E-03 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.37D-03 Max=2.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.83D-04 Max=3.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.01D-05 Max=6.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.35D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.72D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.23D-08 Max=6.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.24D-08 Max=9.67D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=2.07D-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 -0.000097898 0.000294017 -0.000576997 2 6 -0.000097186 -0.000292972 -0.000575281 3 6 -0.000257732 -0.000038324 0.000156261 4 6 -0.000064870 -0.000060016 0.000338242 5 6 -0.000064713 0.000059629 0.000339617 6 6 -0.000258007 0.000038804 0.000158017 7 6 -0.003684564 0.002170862 -0.005145426 8 6 -0.003680631 -0.002171883 -0.005135572 9 1 -0.000018956 -0.000003273 0.000044550 10 1 0.000006939 0.000005791 0.000061136 11 1 0.000006990 -0.000005864 0.000061419 12 1 -0.000018981 0.000003336 0.000044887 13 1 -0.000065278 0.000090887 0.000048495 14 1 -0.000065139 -0.000090892 0.000048752 15 16 0.008534632 -0.000000577 0.009662281 16 8 0.000051758 0.000001578 0.002729472 17 8 0.000966656 -0.000000724 -0.000500242 18 1 -0.000596717 0.000200449 -0.000880404 19 1 -0.000596302 -0.000200826 -0.000879205 ------------------------------------------------------------------- Cartesian Forces: Max 0.009662281 RMS 0.002167979 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= -0.0001847580 Current lowest Hessian eigenvalue = 0.0000548330 Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000780 at pt 45 Maximum DWI gradient std dev = 0.007309825 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.46589 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694278 0.740855 -0.677164 2 6 0 -0.694520 -0.741681 -0.676498 3 6 0 -1.851735 -1.415945 -0.072770 4 6 0 -2.895733 -0.727530 0.431347 5 6 0 -2.895509 0.728434 0.430658 6 6 0 -1.851279 1.416048 -0.074076 7 6 0 0.364988 1.463120 -1.105629 8 6 0 0.364498 -1.464670 -1.104333 9 1 0 -1.833013 -2.506174 -0.068337 10 1 0 -3.763244 -1.229170 0.858987 11 1 0 -3.762876 1.230749 0.857796 12 1 0 -1.832211 2.506275 -0.070659 13 1 0 1.155353 1.093331 -1.748426 14 1 0 1.155083 -1.095663 -1.747296 15 16 0 1.827023 0.000056 0.416999 16 8 0 1.374030 0.001193 1.754675 17 8 0 3.096265 -0.000145 -0.210041 18 1 0 0.435770 2.533428 -0.955677 19 1 0 0.434917 -2.534873 -0.953477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482536 0.000000 3 C 2.521266 1.469104 0.000000 4 C 2.869034 2.464318 1.348326 0.000000 5 C 2.464313 2.869040 2.437471 1.455964 0.000000 6 C 1.469100 2.521270 2.831993 2.437470 1.348326 7 C 1.351775 2.483518 3.777522 4.218240 3.678421 8 C 2.483509 1.351766 2.445032 3.678423 4.218240 9 H 3.494364 2.186198 1.090399 2.131346 3.441015 10 H 3.957184 3.465895 2.134695 1.089538 2.183722 11 H 3.465890 3.957190 3.394614 2.183724 1.089538 12 H 2.186195 3.494367 3.922269 3.441015 2.131347 13 H 2.166328 2.817504 4.259914 4.947550 4.614222 14 H 2.817466 2.166320 3.456526 4.614231 4.947536 15 S 2.846565 2.846768 3.972177 4.778495 4.778392 16 O 3.277016 3.277401 3.969054 4.529140 4.528891 17 O 3.890437 3.890695 5.148401 6.069968 6.069817 18 H 2.137264 3.475894 4.648629 4.863805 4.034519 19 H 3.475891 2.137260 2.693775 4.034534 4.863820 6 7 8 9 10 6 C 0.000000 7 C 2.445028 0.000000 8 C 3.777517 2.927790 0.000000 9 H 3.922268 4.654297 2.643307 0.000000 10 H 3.394612 5.305699 4.576935 2.493283 0.000000 11 H 2.134695 4.576931 5.305700 4.306586 2.459919 12 H 1.090399 2.643297 4.654290 5.012449 4.306585 13 H 3.456506 1.083793 2.753848 4.970862 6.032016 14 H 4.259880 2.753789 1.083787 3.706368 5.567807 15 S 3.971914 2.568365 2.568823 4.462354 5.740857 16 O 3.968471 3.367007 3.367764 4.460424 5.357950 17 O 5.148037 3.225383 3.226011 5.531550 7.050261 18 H 2.693762 1.083077 4.001495 5.597529 5.922994 19 H 4.648636 4.001498 1.083075 2.434708 4.755464 11 12 13 14 15 11 H 0.000000 12 H 2.493284 0.000000 13 H 5.567788 3.706326 0.000000 14 H 6.032000 4.970814 2.188994 0.000000 15 S 5.740721 4.461944 2.517033 2.517196 0.000000 16 O 5.357611 4.459513 3.675908 3.676252 1.412297 17 O 7.050049 5.530953 2.707297 2.707674 1.415681 18 H 4.755448 2.434693 1.794472 3.783434 3.199656 19 H 5.923013 5.597536 3.783496 1.794468 3.200317 16 17 18 19 16 O 0.000000 17 O 2.612701 0.000000 18 H 3.826036 3.748760 0.000000 19 H 3.827225 3.749709 5.068301 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9006121 0.6859076 0.6446519 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5414923891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000421 0.000000 -0.000527 Rot= 1.000000 0.000000 -0.000054 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.143088042421E-02 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.25D-05 Max=7.55D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.64D-05 Max=2.88D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.99D-06 Max=6.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=6.00D-08 Max=6.19D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.14D-08 Max=9.15D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188743 0.000238682 -0.000628915 2 6 -0.000188058 -0.000237867 -0.000627348 3 6 -0.000257289 -0.000010197 0.000123784 4 6 -0.000068919 -0.000043248 0.000370255 5 6 -0.000068714 0.000042988 0.000371629 6 6 -0.000257534 0.000010616 0.000125325 7 6 -0.003511560 0.001829451 -0.005020127 8 6 -0.003508109 -0.001830957 -0.005011589 9 1 -0.000016953 -0.000000687 0.000041209 10 1 0.000009655 0.000004242 0.000066843 11 1 0.000009723 -0.000004295 0.000067131 12 1 -0.000016970 0.000000746 0.000041512 13 1 -0.000085992 0.000076768 -0.000005490 14 1 -0.000085871 -0.000076815 -0.000005268 15 16 0.008191210 -0.000000473 0.009387888 16 8 0.000249269 0.000001865 0.002761783 17 8 0.000930757 -0.000000395 -0.000351294 18 1 -0.000568147 0.000159774 -0.000854198 19 1 -0.000567755 -0.000160199 -0.000853130 ------------------------------------------------------------------- Cartesian Forces: Max 0.009387888 RMS 0.002090840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000540 at pt 45 Maximum DWI gradient std dev = 0.006534325 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 = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 1.71022 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.694891 0.741522 -0.679094 2 6 0 -0.695131 -0.742348 -0.678424 3 6 0 -1.852564 -1.415934 -0.072406 4 6 0 -2.895884 -0.727710 0.432443 5 6 0 -2.895659 0.728615 0.431758 6 6 0 -1.852110 1.416038 -0.073708 7 6 0 0.354925 1.467843 -1.119935 8 6 0 0.354443 -1.469398 -1.118615 9 1 0 -1.833567 -2.506182 -0.066992 10 1 0 -3.762883 -1.229074 0.861388 11 1 0 -3.762513 1.230653 0.860207 12 1 0 -1.832765 2.506285 -0.069304 13 1 0 1.153478 1.094567 -1.749900 14 1 0 1.153209 -1.096903 -1.748763 15 16 0 1.835678 0.000055 0.427006 16 8 0 1.374796 0.001198 1.760699 17 8 0 3.098287 -0.000146 -0.210650 18 1 0 0.417171 2.540423 -0.983950 19 1 0 0.416329 -2.541880 -0.981714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483870 0.000000 3 C 2.522478 1.469908 0.000000 4 C 2.870284 2.465270 1.347977 0.000000 5 C 2.465266 2.870289 2.437481 1.456325 0.000000 6 C 1.469904 2.522481 2.831972 2.437481 1.347977 7 C 1.350554 2.486462 3.779748 4.218779 3.677024 8 C 2.486454 1.350547 2.443010 3.677025 4.218777 9 H 3.495545 2.186549 1.090427 2.130942 3.441031 10 H 3.958398 3.466847 2.134527 1.089516 2.183851 11 H 3.466843 3.958402 3.394421 2.183853 1.089517 12 H 2.186547 3.495547 3.922270 3.441031 2.130942 13 H 2.165117 2.817742 4.260620 4.947792 4.614007 14 H 2.817707 2.165109 3.456390 4.614014 4.947779 15 S 2.859547 2.859743 3.982156 4.787207 4.787104 16 O 3.283942 3.284323 3.972957 4.531477 4.531226 17 O 3.893290 3.893545 5.151164 6.072315 6.072163 18 H 2.136741 3.479532 4.651383 4.864483 4.032582 19 H 3.479529 2.136737 2.691185 4.032594 4.864494 6 7 8 9 10 6 C 0.000000 7 C 2.443006 0.000000 8 C 3.779742 2.937242 0.000000 9 H 3.922269 4.657366 2.639739 0.000000 10 H 3.394419 5.306161 4.574991 2.493020 0.000000 11 H 2.134527 4.574988 5.306161 4.306328 2.459728 12 H 1.090427 2.639730 4.657359 5.012467 4.306327 13 H 3.456374 1.083456 2.758785 4.971922 6.032308 14 H 4.260590 2.758733 1.083451 3.706110 5.567614 15 S 3.981896 2.596162 2.596593 4.470862 5.748332 16 O 3.972372 3.389578 3.390313 4.463294 5.358925 17 O 5.150801 3.241577 3.242187 5.533898 7.052317 18 H 2.691174 1.082956 4.012572 5.601325 5.923447 19 H 4.651388 4.012575 1.082954 2.428997 4.752504 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.567597 3.706075 0.000000 14 H 6.032293 4.971880 2.191470 0.000000 15 S 5.748197 4.470457 2.530272 2.530425 0.000000 16 O 5.358581 4.462379 3.683577 3.683917 1.411081 17 O 7.052104 5.533303 2.711082 2.711456 1.414492 18 H 4.752490 2.428982 1.794248 3.789041 3.233640 19 H 5.923462 5.601329 3.789096 1.794245 3.234266 16 17 18 19 16 O 0.000000 17 O 2.618518 0.000000 18 H 3.859768 3.773707 0.000000 19 H 3.860924 3.774632 5.082304 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8866460 0.6833703 0.6433024 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2276999958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000433 0.000000 -0.000560 Rot= 1.000000 0.000000 -0.000060 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.233584760269E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.87D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=8.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.60D-05 Max=2.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.63D-06 Max=6.51D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=8.88D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.19D-07 Max=2.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=5.70D-08 Max=6.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.08D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=1.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000282313 0.000189635 -0.000686981 2 6 -0.000281670 -0.000189039 -0.000685576 3 6 -0.000255393 0.000008161 0.000091570 4 6 -0.000066672 -0.000029991 0.000398148 5 6 -0.000066421 0.000029849 0.000399477 6 6 -0.000255581 -0.000007812 0.000092908 7 6 -0.003282245 0.001469359 -0.004805634 8 6 -0.003279233 -0.001471219 -0.004798373 9 1 -0.000015150 0.000001071 0.000037096 10 1 0.000012392 0.000003014 0.000071747 11 1 0.000012468 -0.000003048 0.000072031 12 1 -0.000015156 -0.000001023 0.000037367 13 1 -0.000103058 0.000057493 -0.000052490 14 1 -0.000102944 -0.000057564 -0.000052309 15 16 0.007688632 -0.000000438 0.008935022 16 8 0.000456210 0.000002086 0.002745862 17 8 0.000883059 -0.000000077 -0.000188179 18 1 -0.000523646 0.000118230 -0.000806312 19 1 -0.000523280 -0.000118688 -0.000805375 ------------------------------------------------------------------- Cartesian Forces: Max 0.008935022 RMS 0.001978181 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 45 Maximum DWI gradient std dev = 0.006033367 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 1.95454 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695876 0.742058 -0.681327 2 6 0 -0.696113 -0.742882 -0.680653 3 6 0 -1.853428 -1.415884 -0.072126 4 6 0 -2.896038 -0.727853 0.433698 5 6 0 -2.895811 0.728757 0.433016 6 6 0 -1.852974 1.415989 -0.073424 7 6 0 0.345014 1.471785 -1.134455 8 6 0 0.344542 -1.473346 -1.133114 9 1 0 -1.834104 -2.506141 -0.065713 10 1 0 -3.762394 -1.229007 0.864124 11 1 0 -3.762021 1.230585 0.862953 12 1 0 -1.833302 2.506246 -0.068016 13 1 0 1.150632 1.095300 -1.752879 14 1 0 1.150366 -1.097642 -1.751736 15 16 0 1.844264 0.000055 0.437087 16 8 0 1.376098 0.001203 1.767046 17 8 0 3.100326 -0.000146 -0.210916 18 1 0 0.399128 2.546328 -1.012173 19 1 0 0.398298 -2.547799 -1.009904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484941 0.000000 3 C 2.523443 1.470583 0.000000 4 C 2.871346 2.466104 1.347694 0.000000 5 C 2.466101 2.871350 2.437460 1.456609 0.000000 6 C 1.470580 2.523446 2.831873 2.437460 1.347694 7 C 1.349547 2.488902 3.781577 4.219233 3.675868 8 C 2.488895 1.349542 2.441326 3.675869 4.219231 9 H 3.496476 2.186837 1.090448 2.130592 3.441005 10 H 3.959426 3.467669 2.134394 1.089493 2.183955 11 H 3.467666 3.959429 3.394244 2.183956 1.089494 12 H 2.186835 3.496478 3.922183 3.441005 2.130593 13 H 2.163931 2.817633 4.260910 4.947782 4.613697 14 H 2.817602 2.163923 3.456175 4.613702 4.947770 15 S 2.872930 2.873119 3.992130 4.795864 4.795762 16 O 3.291879 3.292256 3.977502 4.534366 4.534112 17 O 3.896575 3.896827 5.153955 6.074657 6.074504 18 H 2.136324 3.482580 4.653688 4.865071 4.030975 19 H 3.482576 2.136321 2.689039 4.030985 4.865079 6 7 8 9 10 6 C 0.000000 7 C 2.441322 0.000000 8 C 3.781571 2.945132 0.000000 9 H 3.922183 4.659900 2.636761 0.000000 10 H 3.394243 5.306543 4.573356 2.492783 0.000000 11 H 2.134393 4.573353 5.306542 4.306089 2.459593 12 H 1.090448 2.636753 4.659892 5.012388 4.306088 13 H 3.456163 1.083148 2.762578 4.972480 6.032324 14 H 4.260883 2.762532 1.083143 3.705888 5.567333 15 S 3.991874 2.623639 2.624044 4.479309 5.755655 16 O 3.976915 3.412396 3.413112 4.466673 5.360297 17 O 5.153593 3.257490 3.258085 5.536216 7.054270 18 H 2.689029 1.082831 4.021863 5.604512 5.923842 19 H 4.653690 4.021866 1.082829 2.424221 4.750005 11 12 13 14 15 11 H 0.000000 12 H 2.492784 0.000000 13 H 5.567319 3.705860 0.000000 14 H 6.032312 4.972444 2.192942 0.000000 15 S 5.755518 4.478908 2.544924 2.545069 0.000000 16 O 5.359946 4.465752 3.692933 3.693270 1.409954 17 O 7.054055 5.535622 2.716423 2.716793 1.413365 18 H 4.749993 2.424208 1.794125 3.793392 3.266845 19 H 5.923853 5.604513 3.793441 1.794123 3.267439 16 17 18 19 16 O 0.000000 17 O 2.623985 0.000000 18 H 3.893095 3.797764 0.000000 19 H 3.894221 3.798668 5.094127 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8729369 0.6807447 0.6419817 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9151108959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000438 0.000000 -0.000586 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.318408847494E-02 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=8.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.55D-05 Max=2.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.31D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.79D-07 Max=7.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.41D-08 Max=5.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.04D-08 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373917 0.000148454 -0.000748925 2 6 -0.000373335 -0.000148091 -0.000747687 3 6 -0.000253782 0.000017176 0.000059193 4 6 -0.000058172 -0.000020289 0.000422628 5 6 -0.000057891 0.000020256 0.000423880 6 6 -0.000253905 -0.000016897 0.000060350 7 6 -0.003021833 0.001119004 -0.004531218 8 6 -0.003019207 -0.001121092 -0.004525152 9 1 -0.000013720 0.000002028 0.000032426 10 1 0.000015242 0.000002146 0.000076156 11 1 0.000015325 -0.000002161 0.000076426 12 1 -0.000013716 -0.000001987 0.000032665 13 1 -0.000115828 0.000035501 -0.000091348 14 1 -0.000115725 -0.000035600 -0.000091207 15 16 0.007086640 -0.000000460 0.008365661 16 8 0.000661664 0.000002255 0.002695792 17 8 0.000830785 0.000000222 -0.000022163 18 1 -0.000469480 0.000079740 -0.000744138 19 1 -0.000469144 -0.000080205 -0.000743338 ------------------------------------------------------------------- Cartesian Forces: Max 0.008365661 RMS 0.001844534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000240 at pt 45 Maximum DWI gradient std dev = 0.005663972 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 = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 2.19886 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.697268 0.742483 -0.683935 2 6 0 -0.697504 -0.743307 -0.683257 3 6 0 -1.854345 -1.415816 -0.071942 4 6 0 -2.896172 -0.727966 0.435134 5 6 0 -2.895945 0.728870 0.434457 6 6 0 -1.853892 1.415922 -0.073236 7 6 0 0.335263 1.474927 -1.149162 8 6 0 0.334798 -1.476495 -1.147804 9 1 0 -1.834642 -2.506074 -0.064523 10 1 0 -3.761750 -1.228959 0.867252 11 1 0 -3.761374 1.230537 0.866092 12 1 0 -1.833840 2.506181 -0.066818 13 1 0 1.146868 1.095378 -1.757317 14 1 0 1.146604 -1.097725 -1.756169 15 16 0 1.852741 0.000054 0.447213 16 8 0 1.378010 0.001209 1.773740 17 8 0 3.102395 -0.000145 -0.210791 18 1 0 0.381863 2.551111 -1.040101 19 1 0 0.381045 -2.552597 -1.037802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485790 0.000000 3 C 2.524206 1.471141 0.000000 4 C 2.872232 2.466816 1.347467 0.000000 5 C 2.466813 2.872235 2.437426 1.456836 0.000000 6 C 1.471139 2.524208 2.831738 2.437426 1.347467 7 C 1.348714 2.490830 3.783012 4.219586 3.674936 8 C 2.490823 1.348709 2.439981 3.674937 4.219583 9 H 3.497201 2.187067 1.090462 2.130299 3.440960 10 H 3.960280 3.468363 2.134290 1.089470 2.184039 11 H 3.468360 3.960283 3.394090 2.184040 1.089470 12 H 2.187066 3.497203 3.922053 3.440961 2.130300 13 H 2.162757 2.817103 4.260735 4.947484 4.613300 14 H 2.817076 2.162750 3.455937 4.613304 4.947474 15 S 2.886735 2.886918 4.002086 4.804408 4.804306 16 O 3.300975 3.301348 3.982791 4.537863 4.537606 17 O 3.900359 3.900608 5.156809 6.076986 6.076832 18 H 2.136004 3.485048 4.655585 4.865612 4.029754 19 H 3.485045 2.136001 2.687402 4.029761 4.865618 6 7 8 9 10 6 C 0.000000 7 C 2.439978 0.000000 8 C 3.783006 2.951422 0.000000 9 H 3.922053 4.661898 2.634388 0.000000 10 H 3.394089 5.306829 4.572027 2.492584 0.000000 11 H 2.134289 4.572024 5.306828 4.305880 2.459497 12 H 1.090462 2.634380 4.661891 5.012256 4.305879 13 H 3.455927 1.082872 2.765049 4.972465 6.032034 14 H 4.260711 2.765008 1.082868 3.705798 5.567001 15 S 4.001834 2.650736 2.651117 4.487688 5.762761 16 O 3.982201 3.435481 3.436178 4.470661 5.362105 17 O 5.156447 3.273133 3.273713 5.538538 7.056107 18 H 2.687393 1.082700 4.029321 5.607118 5.924227 19 H 4.655585 4.029324 1.082698 2.420476 4.748052 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.566990 3.705776 0.000000 14 H 6.032023 4.972434 2.193103 0.000000 15 S 5.762623 4.487291 2.560847 2.560984 0.000000 16 O 5.361748 4.469734 3.703916 3.704249 1.408917 17 O 7.055889 5.537943 2.723232 2.723599 1.412305 18 H 4.748042 2.420463 1.794099 3.796260 3.299011 19 H 5.924234 5.607117 3.796302 1.794097 3.299574 16 17 18 19 16 O 0.000000 17 O 2.629044 0.000000 18 H 3.925814 3.820727 0.000000 19 H 3.926912 3.821611 5.103709 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8594740 0.6780316 0.6406888 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6036847430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000437 0.000000 -0.000605 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396959662362E-02 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.47D-02 Max=2.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.53D-05 Max=8.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.48D-05 Max=2.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=5.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.18D-07 Max=7.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.78D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=5.14D-08 Max=5.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.02D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.89D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459091 0.000115062 -0.000810896 2 6 -0.000458577 -0.000114927 -0.000809823 3 6 -0.000253385 0.000018648 0.000025617 4 6 -0.000043956 -0.000013711 0.000444223 5 6 -0.000043657 0.000013779 0.000445373 6 6 -0.000253438 -0.000018439 0.000026612 7 6 -0.002748762 0.000798755 -0.004219208 8 6 -0.002746486 -0.000800979 -0.004214238 9 1 -0.000012806 0.000002329 0.000027210 10 1 0.000018288 0.000001615 0.000080241 11 1 0.000018375 -0.000001613 0.000080491 12 1 -0.000012792 -0.000002296 0.000027419 13 1 -0.000124189 0.000013236 -0.000121589 14 1 -0.000124095 -0.000013357 -0.000121483 15 16 0.006431207 -0.000000532 0.007727535 16 8 0.000856767 0.000002387 0.002621863 17 8 0.000778467 0.000000501 0.000138040 18 1 -0.000411086 0.000046771 -0.000674026 19 1 -0.000410784 -0.000047228 -0.000673358 ------------------------------------------------------------------- Cartesian Forces: Max 0.007727535 RMS 0.001700701 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000146 at pt 33 Maximum DWI gradient std dev = 0.005335672 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 2.44317 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699100 0.742816 -0.686988 2 6 0 -0.699334 -0.743640 -0.686306 3 6 0 -1.855334 -1.415749 -0.071874 4 6 0 -2.896266 -0.728057 0.436777 5 6 0 -2.896037 0.728962 0.436103 6 6 0 -1.854881 1.415856 -0.073165 7 6 0 0.325681 1.477272 -1.164016 8 6 0 0.325224 -1.478849 -1.162641 9 1 0 -1.835205 -2.506001 -0.063463 10 1 0 -3.760916 -1.228923 0.870836 11 1 0 -3.760537 1.230501 0.869686 12 1 0 -1.834403 2.506109 -0.065749 13 1 0 1.142246 1.094698 -1.763140 14 1 0 1.141985 -1.097053 -1.761988 15 16 0 1.861062 0.000053 0.457346 16 8 0 1.380608 0.001215 1.780804 17 8 0 3.104508 -0.000143 -0.210232 18 1 0 0.365560 2.554786 -1.067504 19 1 0 0.364752 -2.556288 -1.065177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486456 0.000000 3 C 2.524806 1.471595 0.000000 4 C 2.872952 2.467401 1.347288 0.000000 5 C 2.467399 2.872954 2.437394 1.457019 0.000000 6 C 1.471594 2.524808 2.831606 2.437394 1.347288 7 C 1.348020 2.492251 3.784068 4.219829 3.674210 8 C 2.492244 1.348016 2.438973 3.674211 4.219827 9 H 3.497760 2.187247 1.090469 2.130064 3.440918 10 H 3.960970 3.468930 2.134210 1.089447 2.184106 11 H 3.468928 3.960972 3.393961 2.184107 1.089447 12 H 2.187247 3.497762 3.921919 3.440918 2.130065 13 H 2.161592 2.816110 4.260072 4.946883 4.612826 14 H 2.816086 2.161585 3.455716 4.612830 4.946874 15 S 2.900971 2.901147 4.012003 4.812768 4.812666 16 O 3.311368 3.311737 3.988925 4.542015 4.541754 17 O 3.904705 3.904952 5.159759 6.079290 6.079135 18 H 2.135773 3.486965 4.657123 4.866151 4.028956 19 H 3.486961 2.135771 2.686310 4.028962 4.866154 6 7 8 9 10 6 C 0.000000 7 C 2.438970 0.000000 8 C 3.784063 2.956121 0.000000 9 H 3.921918 4.663379 2.632620 0.000000 10 H 3.393960 5.307013 4.571000 2.492430 0.000000 11 H 2.134210 4.570997 5.307011 4.305707 2.459424 12 H 1.090470 2.632614 4.663373 5.012110 4.305706 13 H 3.455709 1.082632 2.766092 4.971835 6.031422 14 H 4.260051 2.766057 1.082628 3.705912 5.566650 15 S 4.011754 2.677385 2.677743 4.495992 5.769575 16 O 3.988333 3.458841 3.459522 4.475367 5.364378 17 O 5.159397 3.288516 3.289084 5.540905 7.057808 18 H 2.686303 1.082562 4.034958 5.609191 5.924645 19 H 4.657122 4.034960 1.082561 2.417803 4.746703 11 12 13 14 15 11 H 0.000000 12 H 2.492430 0.000000 13 H 5.566641 3.705895 0.000000 14 H 6.031412 4.971809 2.191751 0.000000 15 S 5.769437 4.495598 2.577887 2.578015 0.000000 16 O 5.364014 4.474432 3.716458 3.716788 1.407970 17 O 7.057588 5.540308 2.731423 2.731786 1.411318 18 H 4.746694 2.417792 1.794159 3.797508 3.329918 19 H 5.924650 5.609189 3.797545 1.794159 3.330451 16 17 18 19 16 O 0.000000 17 O 2.633640 0.000000 18 H 3.957765 3.842449 0.000000 19 H 3.958838 3.843315 5.111074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8462442 0.6752346 0.6394224 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2933033222 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000431 0.000000 -0.000618 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469067808041E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.53D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.56D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.42D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.77D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.65D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.92D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.01D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000533685 0.000088699 -0.000868317 2 6 -0.000533241 -0.000088767 -0.000867411 3 6 -0.000254509 0.000015050 -0.000010139 4 6 -0.000024949 -0.000009606 0.000463208 5 6 -0.000024637 0.000009760 0.000464245 6 6 -0.000254492 -0.000014916 -0.000009300 7 6 -0.002476816 0.000522372 -0.003887331 8 6 -0.002474872 -0.000524660 -0.003883341 9 1 -0.000012515 0.000002163 0.000021355 10 1 0.000021555 0.000001364 0.000084025 11 1 0.000021640 -0.000001345 0.000084251 12 1 -0.000012491 -0.000002140 0.000021533 13 1 -0.000128393 -0.000007102 -0.000143283 14 1 -0.000128304 0.000006970 -0.000143213 15 16 0.005757980 -0.000000661 0.007058095 16 8 0.001034463 0.000002496 0.002531664 17 8 0.000728881 0.000000766 0.000285666 18 1 -0.000352941 0.000020543 -0.000601129 19 1 -0.000352674 -0.000020985 -0.000600580 ------------------------------------------------------------------- Cartesian Forces: Max 0.007058095 RMS 0.001554721 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000077 at pt 33 Maximum DWI gradient std dev = 0.004999795 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.68747 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701395 0.743073 -0.690541 2 6 0 -0.701627 -0.743898 -0.689856 3 6 0 -1.856414 -1.415701 -0.071954 4 6 0 -2.896291 -0.728134 0.438652 5 6 0 -2.896062 0.729039 0.437982 6 6 0 -1.855961 1.415808 -0.073242 7 6 0 0.316284 1.478855 -1.178958 8 6 0 0.315834 -1.480440 -1.177569 9 1 0 -1.835828 -2.505936 -0.062593 10 1 0 -3.759854 -1.228890 0.874943 11 1 0 -3.759470 1.230469 0.873804 12 1 0 -1.835025 2.506046 -0.064872 13 1 0 1.136844 1.093226 -1.770243 14 1 0 1.136585 -1.095588 -1.769089 15 16 0 1.869175 0.000052 0.467445 16 8 0 1.383957 0.001223 1.788254 17 8 0 3.106678 -0.000140 -0.209200 18 1 0 0.350341 2.557410 -1.094173 19 1 0 0.349544 -2.558929 -1.091820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486971 0.000000 3 C 2.525277 1.471956 0.000000 4 C 2.873516 2.467859 1.347150 0.000000 5 C 2.467858 2.873517 2.437378 1.457173 0.000000 6 C 1.471955 2.525277 2.831509 2.437378 1.347150 7 C 1.347441 2.493189 3.784775 4.219965 3.673674 8 C 2.493184 1.347437 2.438286 3.673675 4.219962 9 H 3.498188 2.187385 1.090470 2.129885 3.440892 10 H 3.961508 3.469375 2.134150 1.089425 2.184160 11 H 3.469373 3.961510 3.393862 2.184161 1.089425 12 H 2.187384 3.498189 3.921811 3.440892 2.129886 13 H 2.160437 2.814646 4.258930 4.945983 4.612290 14 H 2.814625 2.160429 3.455544 4.612292 4.945975 15 S 2.915620 2.915790 4.021856 4.820867 4.820765 16 O 3.323170 3.323537 3.996005 4.546858 4.546593 17 O 3.909664 3.909910 5.162841 6.081556 6.081400 18 H 2.135623 3.488372 4.658358 4.866720 4.028594 19 H 3.488369 2.135621 2.685768 4.028599 4.866722 6 7 8 9 10 6 C 0.000000 7 C 2.438284 0.000000 8 C 3.784770 2.959295 0.000000 9 H 3.921811 4.664378 2.631438 0.000000 10 H 3.393861 5.307098 4.570265 2.492328 0.000000 11 H 2.134150 4.570262 5.307096 4.305574 2.459359 12 H 1.090471 2.631433 4.664371 5.011983 4.305573 13 H 3.455539 1.082426 2.765696 4.970595 6.030496 14 H 4.258913 2.765665 1.082423 3.706272 5.566309 15 S 4.021610 2.703511 2.703848 4.504217 5.776013 16 O 3.995408 3.482480 3.483147 4.480904 5.367132 17 O 5.162478 3.303658 3.304215 5.543363 7.059352 18 H 2.685762 1.082418 4.038858 5.610790 5.925131 19 H 4.658357 4.038861 1.082417 2.416189 4.745979 11 12 13 14 15 11 H 0.000000 12 H 2.492328 0.000000 13 H 5.566301 3.706259 0.000000 14 H 6.030488 4.970572 2.188814 0.000000 15 S 5.775873 4.503828 2.595878 2.595997 0.000000 16 O 5.366760 4.479962 3.730474 3.730801 1.407116 17 O 7.059128 5.542763 2.740903 2.741264 1.410411 18 H 4.745972 2.416179 1.794295 3.797116 3.359402 19 H 5.925134 5.610787 3.797148 1.794294 3.359906 16 17 18 19 16 O 0.000000 17 O 2.637724 0.000000 18 H 3.988839 3.862853 0.000000 19 H 3.989889 3.863704 5.116339 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8332314 0.6723606 0.6381803 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.9837826307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000420 0.000000 -0.000623 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.534868840185E-02 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.20D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.27D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.58D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.36D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.62D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.50D-07 Max=6.00D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.59D-07 Max=1.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.73D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.99D-09 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=1.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000594273 0.000068219 -0.000916873 2 6 -0.000593905 -0.000068479 -0.000916119 3 6 -0.000256995 0.000008968 -0.000048468 4 6 -0.000002347 -0.000007298 0.000479488 5 6 -0.000002038 0.000007525 0.000480401 6 6 -0.000256916 -0.000008904 -0.000047763 7 6 -0.002216191 0.000297661 -0.003549749 8 6 -0.002214552 -0.000299950 -0.003546618 9 1 -0.000012902 0.000001726 0.000014793 10 1 0.000025006 0.000001312 0.000087408 11 1 0.000025089 -0.000001280 0.000087608 12 1 -0.000012870 -0.000001713 0.000014946 13 1 -0.000128951 -0.000023816 -0.000156901 14 1 -0.000128871 0.000023674 -0.000156861 15 16 0.005094612 -0.000000826 0.006386792 16 8 0.001189477 0.000002585 0.002430642 17 8 0.000683304 0.000001010 0.000415763 18 1 -0.000298453 0.000001271 -0.000529465 19 1 -0.000298224 -0.000001686 -0.000529024 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386792 RMS 0.001412441 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 33 Maximum DWI gradient std dev = 0.004637235 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 2.93177 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704157 0.743268 -0.694634 2 6 0 -0.704388 -0.744094 -0.693947 3 6 0 -1.857605 -1.415679 -0.072223 4 6 0 -2.896222 -0.728199 0.440783 5 6 0 -2.895991 0.729105 0.440117 6 6 0 -1.857151 1.415787 -0.073508 7 6 0 0.307083 1.479742 -1.193918 8 6 0 0.306640 -1.481338 -1.192517 9 1 0 -1.836554 -2.505893 -0.061996 10 1 0 -3.758519 -1.228856 0.879634 11 1 0 -3.758132 1.230437 0.878505 12 1 0 -1.835749 2.506003 -0.064267 13 1 0 1.130756 1.091000 -1.778485 14 1 0 1.130500 -1.093372 -1.777330 15 16 0 1.877027 0.000051 0.477459 16 8 0 1.388113 0.001232 1.796096 17 8 0 3.108917 -0.000136 -0.207667 18 1 0 0.336263 2.559086 -1.119929 19 1 0 0.335476 -2.560623 -1.117555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487362 0.000000 3 C 2.525646 1.472235 0.000000 4 C 2.873940 2.468198 1.347045 0.000000 5 C 2.468196 2.873941 2.437383 1.457305 0.000000 6 C 1.472234 2.525647 2.831466 2.437384 1.347045 7 C 1.346955 2.493691 3.785173 4.220002 3.673311 8 C 2.493686 1.346952 2.437894 3.673311 4.220000 9 H 3.498514 2.187486 1.090465 2.129760 3.440892 10 H 3.961908 3.469707 2.134107 1.089405 2.184203 11 H 3.469706 3.961910 3.393791 2.184204 1.089406 12 H 2.187486 3.498515 3.921751 3.440893 2.129761 13 H 2.159296 2.812748 4.257355 4.944814 4.611708 14 H 2.812729 2.159289 3.455436 4.611710 4.944808 15 S 2.930646 2.930810 4.031614 4.828623 4.828521 16 O 3.336457 3.336822 4.004114 4.552414 4.552145 17 O 3.915268 3.915512 5.166086 6.083770 6.083612 18 H 2.135544 3.489329 4.659346 4.867343 4.028652 19 H 3.489326 2.135542 2.685744 4.028656 4.867344 6 7 8 9 10 6 C 0.000000 7 C 2.437893 0.000000 8 C 3.785169 2.961080 0.000000 9 H 3.921751 4.664946 2.630793 0.000000 10 H 3.393791 5.307094 4.569801 2.492276 0.000000 11 H 2.134106 4.569799 5.307092 4.305481 2.459293 12 H 1.090466 2.630790 4.664940 5.011897 4.305481 13 H 3.455433 1.082255 2.763955 4.968793 6.029290 14 H 4.257340 2.763928 1.082252 3.706885 5.565997 15 S 4.031372 2.729050 2.729367 4.512366 5.781984 16 O 4.003513 3.506395 3.507050 4.487388 5.370367 17 O 5.165720 3.318584 3.319132 5.545964 7.060712 18 H 2.685739 1.082271 4.041185 5.611985 5.925707 19 H 4.659343 4.041186 1.082270 2.415557 4.745858 11 12 13 14 15 11 H 0.000000 12 H 2.492276 0.000000 13 H 5.565991 3.706876 0.000000 14 H 6.029284 4.968774 2.184372 0.000000 15 S 5.781843 4.511981 2.614646 2.614756 0.000000 16 O 5.369986 4.486436 3.745859 3.746185 1.406358 17 O 7.060484 5.545360 2.751576 2.751934 1.409592 18 H 4.745852 2.415549 1.794489 3.795186 3.387369 19 H 5.925708 5.611981 3.795214 1.794489 3.387846 16 17 18 19 16 O 0.000000 17 O 2.641256 0.000000 18 H 4.018981 3.881939 0.000000 19 H 4.020013 3.882777 5.119710 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8204162 0.6694196 0.6369593 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6748868731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000407 0.000000 -0.000622 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.594698440125E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.44D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.10D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.31D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.49D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.33D-07 Max=6.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.55D-07 Max=1.61D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.56D-08 Max=5.15D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.86D-09 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.93D-09 Max=1.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000638634 0.000052505 -0.000953159 2 6 -0.000638344 -0.000052936 -0.000952552 3 6 -0.000260398 0.000002611 -0.000088819 4 6 0.000022458 -0.000006198 0.000492581 5 6 0.000022760 0.000006485 0.000493369 6 6 -0.000260265 -0.000002617 -0.000088228 7 6 -0.001974041 0.000126869 -0.003217680 8 6 -0.001972685 -0.000129111 -0.003215280 9 1 -0.000013949 0.000001190 0.000007573 10 1 0.000028550 0.000001387 0.000090184 11 1 0.000028628 -0.000001343 0.000090355 12 1 -0.000013910 -0.000001184 0.000007701 13 1 -0.000126468 -0.000035881 -0.000163375 14 1 -0.000126400 0.000035731 -0.000163357 15 16 0.004462073 -0.000001017 0.005736424 16 8 0.001318284 0.000002660 0.002322688 17 8 0.000641927 0.000001229 0.000525011 18 1 -0.000249888 -0.000011603 -0.000461890 19 1 -0.000249698 0.000011224 -0.000461547 ------------------------------------------------------------------- Cartesian Forces: Max 0.005736424 RMS 0.001277900 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 74 Maximum DWI gradient std dev = 0.004250624 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 = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.17607 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707375 0.743413 -0.699286 2 6 0 -0.707604 -0.744242 -0.698596 3 6 0 -1.858922 -1.415689 -0.072722 4 6 0 -2.896032 -0.728257 0.443188 5 6 0 -2.895799 0.729164 0.442526 6 6 0 -1.858468 1.415796 -0.074004 7 6 0 0.298085 1.480033 -1.208820 8 6 0 0.297648 -1.481640 -1.207408 9 1 0 -1.837431 -2.505877 -0.061766 10 1 0 -3.756873 -1.228818 0.884956 11 1 0 -3.756481 1.230402 0.883835 12 1 0 -1.836623 2.505987 -0.064030 13 1 0 1.124092 1.088131 -1.787695 14 1 0 1.123839 -1.090513 -1.786540 15 16 0 1.884569 0.000049 0.487342 16 8 0 1.393110 0.001241 1.804331 17 8 0 3.111233 -0.000132 -0.205619 18 1 0 0.323307 2.559955 -1.144637 19 1 0 0.322529 -2.561510 -1.142244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487655 0.000000 3 C 2.525938 1.472444 0.000000 4 C 2.874244 2.468429 1.346968 0.000000 5 C 2.468428 2.874244 2.437414 1.457421 0.000000 6 C 1.472444 2.525939 2.831485 2.437414 1.346968 7 C 1.346545 2.493821 3.785314 4.219959 3.673097 8 C 2.493816 1.346543 2.437756 3.673097 4.219957 9 H 3.498763 2.187560 1.090455 2.129683 3.440922 10 H 3.962190 3.469940 2.134077 1.089388 2.184236 11 H 3.469939 3.962191 3.393748 2.184236 1.089388 12 H 2.187560 3.498764 3.921748 3.440922 2.129683 13 H 2.158179 2.810488 4.255423 4.943430 4.611103 14 H 2.810471 2.158173 3.455398 4.611104 4.943425 15 S 2.945988 2.946146 4.041251 4.835961 4.835859 16 O 3.351261 3.351625 4.013319 4.558685 4.558413 17 O 3.921522 3.921766 5.169517 6.085914 6.085754 18 H 2.135525 3.489907 4.660136 4.868025 4.029085 19 H 3.489904 2.135524 2.686171 4.029088 4.868025 6 7 8 9 10 6 C 0.000000 7 C 2.437756 0.000000 8 C 3.785310 2.961674 0.000000 9 H 3.921748 4.665152 2.630612 0.000000 10 H 3.393748 5.307019 4.569578 2.492272 0.000000 11 H 2.134076 4.569576 5.307017 4.305426 2.459220 12 H 1.090455 2.630609 4.665147 5.011864 4.305426 13 H 3.455397 1.082115 2.761063 4.966522 6.027863 14 H 4.255410 2.761039 1.082112 3.707725 5.565731 15 S 4.041011 2.753952 2.754251 4.520449 5.787406 16 O 4.012713 3.530578 3.531224 4.494925 5.374069 17 O 5.169149 3.333333 3.333874 5.548760 7.061863 18 H 2.686168 1.082121 4.042164 5.612847 5.926375 19 H 4.660134 4.042166 1.082120 2.415773 4.746275 11 12 13 14 15 11 H 0.000000 12 H 2.492272 0.000000 13 H 5.565726 3.707718 0.000000 14 H 6.027858 4.966506 2.178644 0.000000 15 S 5.787264 4.520067 2.634016 2.634117 0.000000 16 O 5.373680 4.493963 3.762492 3.762817 1.405700 17 O 7.061631 5.548150 2.763334 2.763690 1.408865 18 H 4.746271 2.415766 1.794727 3.791940 3.413797 19 H 5.926375 5.612843 3.791964 1.794728 3.414249 16 17 18 19 16 O 0.000000 17 O 2.644210 0.000000 18 H 4.048198 3.899786 0.000000 19 H 4.049215 3.900615 5.121466 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8077760 0.6664243 0.6357555 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3663381508 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000391 0.000000 -0.000615 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.649007588288E-02 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.39D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.22D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.53D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.42D-08 Max=4.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.69D-09 Max=1.15D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.89D-09 Max=1.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000666068 0.000040550 -0.000975178 2 6 -0.000665850 -0.000041120 -0.000974705 3 6 -0.000264084 -0.000002468 -0.000129694 4 6 0.000047998 -0.000005899 0.000501662 5 6 0.000048286 0.000006231 0.000502325 6 6 -0.000263902 0.000002394 -0.000129198 7 6 -0.001754660 0.000007233 -0.002899691 8 6 -0.001753574 -0.000009398 -0.002897905 9 1 -0.000015540 0.000000680 -0.000000070 10 1 0.000032048 0.000001527 0.000092120 11 1 0.000032122 -0.000001475 0.000092264 12 1 -0.000015496 -0.000000683 0.000000037 13 1 -0.000121684 -0.000043012 -0.000163953 14 1 -0.000121627 0.000042860 -0.000163954 15 16 0.003875434 -0.000001225 0.005123925 16 8 0.001419095 0.000002723 0.002210518 17 8 0.000604173 0.000001424 0.000611618 18 1 -0.000208412 -0.000019102 -0.000400191 19 1 -0.000208259 0.000018760 -0.000399930 ------------------------------------------------------------------- Cartesian Forces: Max 0.005123925 RMS 0.001153638 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000030 at pt 68 Maximum DWI gradient std dev = 0.003859854 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.42037 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711017 0.743520 -0.704493 2 6 0 -0.711246 -0.744353 -0.703801 3 6 0 -1.860380 -1.415727 -0.073494 4 6 0 -2.895696 -0.728308 0.445880 5 6 0 -2.895462 0.729218 0.445220 6 6 0 -1.859925 1.415834 -0.074774 7 6 0 0.289286 1.479851 -1.223588 8 6 0 0.288854 -1.481469 -1.222168 9 1 0 -1.838509 -2.505889 -0.062002 10 1 0 -3.754881 -1.228775 0.890931 11 1 0 -3.754485 1.230364 0.889819 12 1 0 -1.837699 2.505999 -0.064260 13 1 0 1.116970 1.084784 -1.797687 14 1 0 1.116719 -1.087176 -1.796534 15 16 0 1.891760 0.000046 0.497051 16 8 0 1.398965 0.001252 1.812946 17 8 0 3.113633 -0.000126 -0.203057 18 1 0 0.311390 2.560180 -1.168204 19 1 0 0.310620 -2.561753 -1.165796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487873 0.000000 3 C 2.526172 1.472597 0.000000 4 C 2.874449 2.468572 1.346913 0.000000 5 C 2.468571 2.874449 2.437467 1.457526 0.000000 6 C 1.472596 2.526172 2.831562 2.437468 1.346913 7 C 1.346198 2.493657 3.785255 4.219858 3.673008 8 C 2.493653 1.346196 2.437823 3.673009 4.219856 9 H 3.498955 2.187610 1.090441 2.129644 3.440979 10 H 3.962376 3.470093 2.134057 1.089374 2.184260 11 H 3.470092 3.962377 3.393730 2.184261 1.089374 12 H 2.187611 3.498956 3.921802 3.440979 2.129644 13 H 2.157098 2.807971 4.253236 4.941901 4.610496 14 H 2.807957 2.157092 3.455421 4.610497 4.941897 15 S 2.961572 2.961725 4.050740 4.842815 4.842713 16 O 3.367563 3.367926 4.023657 4.565659 4.565381 17 O 3.928408 3.928653 5.173154 6.087972 6.087809 18 H 2.135556 3.490185 4.660774 4.868760 4.029822 19 H 3.490182 2.135554 2.686957 4.029824 4.868760 6 7 8 9 10 6 C 0.000000 7 C 2.437822 0.000000 8 C 3.785252 2.961321 0.000000 9 H 3.921802 4.665074 2.630797 0.000000 10 H 3.393730 5.306894 4.569554 2.492304 0.000000 11 H 2.134056 4.569553 5.306893 4.305405 2.459139 12 H 1.090442 2.630795 4.665070 5.011888 4.305405 13 H 3.455420 1.082002 2.757292 4.963909 6.026288 14 H 4.253225 2.757271 1.082000 3.708736 5.565519 15 S 4.050504 2.778192 2.778473 4.528483 5.792210 16 O 4.023044 3.555022 3.555661 4.503601 5.378215 17 O 5.172782 3.347947 3.348484 5.551797 7.062780 18 H 2.686955 1.081973 4.042073 5.613448 5.927122 19 H 4.660771 4.042074 1.081972 2.416658 4.747130 11 12 13 14 15 11 H 0.000000 12 H 2.492304 0.000000 13 H 5.565515 3.708731 0.000000 14 H 6.026285 4.963896 2.171960 0.000000 15 S 5.792066 4.528105 2.653824 2.653916 0.000000 16 O 5.377818 4.502626 3.780242 3.780566 1.405143 17 O 7.062544 5.551180 2.776064 2.776420 1.408235 18 H 4.747126 2.416653 1.794993 3.787685 3.438740 19 H 5.927122 5.613444 3.787707 1.794994 3.439168 16 17 18 19 16 O 0.000000 17 O 2.646574 0.000000 18 H 4.076541 3.916534 0.000000 19 H 4.077547 3.917356 5.121934 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7952868 0.6633889 0.6345645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0578529515 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000376 0.000000 -0.000604 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.698298409202E-02 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.47D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.61D-05 Max=9.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.33D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.14D-07 Max=6.20D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.51D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.28D-08 Max=4.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.49D-09 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=1.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000677444 0.000031481 -0.000982401 2 6 -0.000677296 -0.000032162 -0.000982048 3 6 -0.000267322 -0.000005489 -0.000168888 4 6 0.000072791 -0.000006109 0.000505763 5 6 0.000073062 0.000006470 0.000506313 6 6 -0.000267101 0.000005353 -0.000168472 7 6 -0.001559867 -0.000067941 -0.002601949 8 6 -0.001559036 0.000065876 -0.002600670 9 1 -0.000017478 0.000000280 -0.000007734 10 1 0.000035336 0.000001692 0.000092998 11 1 0.000035404 -0.000001633 0.000093115 12 1 -0.000017431 -0.000000290 -0.000007645 13 1 -0.000115301 -0.000045621 -0.000160074 14 1 -0.000115257 0.000045469 -0.000160088 15 16 0.003344511 -0.000001444 0.004560849 16 8 0.001491682 0.000002777 0.002096106 17 8 0.000569047 0.000001597 0.000675126 18 1 -0.000174209 -0.000022443 -0.000345246 19 1 -0.000174092 0.000022138 -0.000345055 ------------------------------------------------------------------- Cartesian Forces: Max 0.004560849 RMS 0.001040969 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.003488435 at pt 47 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24430 NET REACTION COORDINATE UP TO THIS POINT = 3.66467 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715040 0.743597 -0.710230 2 6 0 -0.715268 -0.744434 -0.709536 3 6 0 -1.861986 -1.415789 -0.074572 4 6 0 -2.895198 -0.728354 0.448854 5 6 0 -2.894963 0.729266 0.448198 6 6 0 -1.861529 1.415895 -0.075850 7 6 0 0.280676 1.479328 -1.238157 8 6 0 0.280248 -1.480958 -1.236730 9 1 0 -1.839831 -2.505926 -0.062786 10 1 0 -3.752521 -1.228729 0.897555 11 1 0 -3.752122 1.230323 0.896451 12 1 0 -1.839018 2.506035 -0.065038 13 1 0 1.109504 1.081153 -1.808277 14 1 0 1.109254 -1.083556 -1.807126 15 16 0 1.898576 0.000042 0.506557 16 8 0 1.405669 0.001265 1.821920 17 8 0 3.116113 -0.000118 -0.200003 18 1 0 0.300380 2.559931 -1.190583 19 1 0 0.299616 -2.561522 -1.188163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488032 0.000000 3 C 2.526360 1.472705 0.000000 4 C 2.874580 2.468648 1.346874 0.000000 5 C 2.468648 2.874580 2.437538 1.457620 0.000000 6 C 1.472705 2.526361 2.831685 2.437538 1.346874 7 C 1.345904 2.493283 3.785054 4.219721 3.673018 8 C 2.493280 1.345902 2.438037 3.673019 4.219719 9 H 3.499106 2.187643 1.090425 2.129633 3.441057 10 H 3.962491 3.470186 2.134045 1.089362 2.184278 11 H 3.470186 3.962492 3.393731 2.184279 1.089362 12 H 2.187643 3.499106 3.921903 3.441057 2.129634 13 H 2.156064 2.805315 4.250906 4.940303 4.609908 14 H 2.805302 2.156058 3.455487 4.609909 4.940300 15 S 2.977320 2.977467 4.060063 4.849140 4.849039 16 O 3.385299 3.385663 4.035132 4.573304 4.573022 17 O 3.935883 3.936129 5.177000 6.089927 6.089761 18 H 2.135623 3.490241 4.661294 4.869528 4.030776 19 H 3.490238 2.135622 2.687994 4.030778 4.869527 6 7 8 9 10 6 C 0.000000 7 C 2.438037 0.000000 8 C 3.785051 2.960286 0.000000 9 H 3.921903 4.664793 2.631243 0.000000 10 H 3.393730 5.306742 4.569685 2.492362 0.000000 11 H 2.134044 4.569684 5.306742 4.305408 2.459052 12 H 1.090426 2.631242 4.664789 5.011961 4.305409 13 H 3.455487 1.081913 2.752952 4.961094 6.024647 14 H 4.250897 2.752933 1.081911 3.709847 5.565360 15 S 4.059831 2.801769 2.802034 4.536487 5.796349 16 O 4.034512 3.579714 3.580349 4.513468 5.382774 17 O 5.176623 3.362473 3.363008 5.555113 7.063445 18 H 2.687992 1.081829 4.041202 5.613853 5.927924 19 H 4.661291 4.041203 1.081828 2.418016 4.748302 11 12 13 14 15 11 H 0.000000 12 H 2.492362 0.000000 13 H 5.565358 3.709845 0.000000 14 H 6.024644 4.961082 2.164709 0.000000 15 S 5.796205 4.536113 2.673927 2.674012 0.000000 16 O 5.382367 4.512480 3.798974 3.799299 1.404685 17 O 7.063203 5.554488 2.789655 2.790011 1.407701 18 H 4.748299 2.418012 1.795274 3.782776 3.462303 19 H 5.927924 5.613849 3.782795 1.795275 3.462709 16 17 18 19 16 O 0.000000 17 O 2.648357 0.000000 18 H 4.104097 3.932359 0.000000 19 H 4.105098 3.933180 5.121453 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7829271 0.6603276 0.6333812 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7491990469 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000361 0.000000 -0.000590 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.743079709173E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.25D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.25D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.60D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.28D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.07D-07 Max=6.18D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.49D-07 Max=1.38D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=4.15D-08 Max=4.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.27D-09 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.79D-09 Max=1.66D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674875 0.000024585 -0.000975566 2 6 -0.000674793 -0.000025348 -0.000975317 3 6 -0.000269403 -0.000006343 -0.000203948 4 6 0.000095465 -0.000006657 0.000504008 5 6 0.000095721 0.000007034 0.000504454 6 6 -0.000269153 0.000006152 -0.000203595 7 6 -0.001389468 -0.000107783 -0.002328467 8 6 -0.001388872 0.000105829 -0.002327604 9 1 -0.000019519 0.000000034 -0.000014926 10 1 0.000038242 0.000001856 0.000092668 11 1 0.000038303 -0.000001792 0.000092762 12 1 -0.000019469 -0.000000052 -0.000014853 13 1 -0.000107969 -0.000044610 -0.000153178 14 1 -0.000107938 0.000044461 -0.000153203 15 16 0.002874554 -0.000001663 0.004053966 16 8 0.001537147 0.000002823 0.001980965 17 8 0.000535417 0.000001744 0.000716211 18 1 -0.000146738 -0.000022839 -0.000297255 19 1 -0.000146653 0.000022569 -0.000297121 ------------------------------------------------------------------- Cartesian Forces: Max 0.004053966 RMS 0.000940255 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.003161441 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 = 0.24431 NET REACTION COORDINATE UP TO THIS POINT = 3.90898 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719392 0.743653 -0.716456 2 6 0 -0.719619 -0.744496 -0.715761 3 6 0 -1.863740 -1.415867 -0.075973 4 6 0 -2.894529 -0.728395 0.452098 5 6 0 -2.894291 0.729310 0.451444 6 6 0 -1.863282 1.415971 -0.077248 7 6 0 0.272239 1.478589 -1.252473 8 6 0 0.271814 -1.480232 -1.251042 9 1 0 -1.841428 -2.505983 -0.064170 10 1 0 -3.749788 -1.228682 0.904794 11 1 0 -3.749385 1.230281 0.903696 12 1 0 -1.840611 2.506091 -0.066417 13 1 0 1.101794 1.077431 -1.819299 14 1 0 1.101546 -1.079845 -1.818151 15 16 0 1.905007 0.000038 0.515839 16 8 0 1.413192 0.001279 1.831226 17 8 0 3.118666 -0.000109 -0.196494 18 1 0 0.290125 2.559367 -1.211770 19 1 0 0.289366 -2.560976 -1.209340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488149 0.000000 3 C 2.526515 1.472780 0.000000 4 C 2.874659 2.468680 1.346848 0.000000 5 C 2.468680 2.874659 2.437619 1.457705 0.000000 6 C 1.472780 2.526515 2.831839 2.437619 1.346848 7 C 1.345652 2.492780 3.784764 4.219569 3.673100 8 C 2.492777 1.345650 2.438344 3.673101 4.219568 9 H 3.499226 2.187662 1.090409 2.129641 3.441148 10 H 3.962557 3.470239 2.134038 1.089353 2.184292 11 H 3.470239 3.962558 3.393745 2.184292 1.089353 12 H 2.187663 3.499226 3.922038 3.441149 2.129642 13 H 2.155084 2.802634 4.248542 4.938709 4.609355 14 H 2.802623 2.155079 3.455578 4.609355 4.938706 15 S 2.993156 2.993298 4.069212 4.854917 4.854817 16 O 3.404367 3.404733 4.047714 4.581580 4.581292 17 O 3.943886 3.944133 5.181049 6.091764 6.091595 18 H 2.135715 3.490146 4.661723 4.870304 4.031861 19 H 3.490144 2.135714 2.689175 4.031862 4.870303 6 7 8 9 10 6 C 0.000000 7 C 2.438344 0.000000 8 C 3.784761 2.958821 0.000000 9 H 3.922038 4.664384 2.631848 0.000000 10 H 3.393745 5.306583 4.569923 2.492434 0.000000 11 H 2.134038 4.569922 5.306582 4.305431 2.458963 12 H 1.090409 2.631848 4.664380 5.012075 4.305431 13 H 3.455578 1.081841 2.748349 4.958215 6.023013 14 H 4.248534 2.748332 1.081839 3.710986 5.565251 15 S 4.068983 2.824707 2.824958 4.544484 5.799806 16 O 4.047086 3.604638 3.605272 4.524537 5.387712 17 O 5.180667 3.376950 3.377484 5.558728 7.063844 18 H 2.689174 1.081692 4.039831 5.614115 5.928749 19 H 4.661720 4.039832 1.081691 2.419653 4.749667 11 12 13 14 15 11 H 0.000000 12 H 2.492435 0.000000 13 H 5.565249 3.710985 0.000000 14 H 6.023011 4.958205 2.157277 0.000000 15 S 5.799662 4.544115 2.694216 2.694292 0.000000 16 O 5.387296 4.523535 3.818561 3.818888 1.404324 17 O 7.063597 5.558092 2.803991 2.804350 1.407263 18 H 4.749664 2.419650 1.795559 3.777561 3.484630 19 H 5.928749 5.614111 3.777578 1.795560 3.485016 16 17 18 19 16 O 0.000000 17 O 2.649584 0.000000 18 H 4.130971 3.947449 0.000000 19 H 4.131970 3.948270 5.120344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7706807 0.6572537 0.6322011 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4402532372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000348 0.000000 -0.000573 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783838642650E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.50D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.59D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.24D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=7.01D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.48D-07 Max=1.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.10D-08 Max=4.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=9.12D-09 Max=1.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.74D-09 Max=1.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000661156 0.000019316 -0.000956293 2 6 -0.000661134 -0.000020137 -0.000956139 3 6 -0.000269729 -0.000005395 -0.000232705 4 6 0.000114874 -0.000007433 0.000495850 5 6 0.000115113 0.000007814 0.000496203 6 6 -0.000269454 0.000005159 -0.000232402 7 6 -0.001241884 -0.000122163 -0.002081386 8 6 -0.001241502 0.000120325 -0.002080857 9 1 -0.000021414 -0.000000043 -0.000021175 10 1 0.000040607 0.000002007 0.000091070 11 1 0.000040662 -0.000001941 0.000091144 12 1 -0.000021363 0.000000020 -0.000021116 13 1 -0.000100256 -0.000041129 -0.000144540 14 1 -0.000100237 0.000040984 -0.000144573 15 16 0.002466996 -0.000001883 0.003605971 16 8 0.001557619 0.000002865 0.001866363 17 8 0.000502261 0.000001872 0.000736431 18 1 -0.000125028 -0.000021361 -0.000255965 19 1 -0.000124974 0.000021122 -0.000255879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003605971 RMS 0.000851154 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002904889 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 4.15329 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724019 0.743693 -0.723114 2 6 0 -0.724246 -0.744541 -0.722418 3 6 0 -1.865638 -1.415952 -0.077696 4 6 0 -2.893687 -0.728432 0.455580 5 6 0 -2.893448 0.729349 0.454928 6 6 0 -1.865177 1.416054 -0.078969 7 6 0 0.263956 1.477745 -1.266502 8 6 0 0.263533 -1.479400 -1.265068 9 1 0 -1.843312 -2.506055 -0.066167 10 1 0 -3.746693 -1.228635 0.912582 11 1 0 -3.746286 1.230241 0.911490 12 1 0 -1.842491 2.506160 -0.068409 13 1 0 1.093921 1.073784 -1.830618 14 1 0 1.093673 -1.076210 -1.829474 15 16 0 1.911062 0.000033 0.524897 16 8 0 1.421483 0.001294 1.840827 17 8 0 3.121278 -0.000099 -0.192586 18 1 0 0.280472 2.558624 -1.231797 19 1 0 0.279715 -2.560251 -1.229361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488235 0.000000 3 C 2.526643 1.472832 0.000000 4 C 2.874706 2.468687 1.346830 0.000000 5 C 2.468686 2.874706 2.437703 1.457782 0.000000 6 C 1.472832 2.526643 2.832006 2.437704 1.346830 7 C 1.345435 2.492213 3.784429 4.219418 3.673230 8 C 2.492210 1.345434 2.438697 3.673230 4.219418 9 H 3.499323 2.187671 1.090393 2.129659 3.441245 10 H 3.962593 3.470268 2.134036 1.089345 2.184302 11 H 3.470268 3.962593 3.393768 2.184303 1.089345 12 H 2.187672 3.499323 3.922191 3.441245 2.129660 13 H 2.154166 2.800026 4.246234 4.937175 4.608847 14 H 2.800015 2.154161 3.455673 4.608847 4.937173 15 S 3.009021 3.009158 4.078185 4.860152 4.860053 16 O 3.424635 3.425004 4.061339 4.590436 4.590143 17 O 3.952341 3.952591 5.185284 6.093472 6.093300 18 H 2.135822 3.489961 4.662080 4.871064 4.032996 19 H 3.489959 2.135820 2.690407 4.032997 4.871064 6 7 8 9 10 6 C 0.000000 7 C 2.438698 0.000000 8 C 3.784427 2.957144 0.000000 9 H 3.922191 4.663908 2.632524 0.000000 10 H 3.393768 5.306430 4.570225 2.492511 0.000000 11 H 2.134035 4.570224 5.306430 4.305465 2.458876 12 H 1.090393 2.632524 4.663906 5.012216 4.305465 13 H 3.455674 1.081783 2.743745 4.955388 6.021447 14 H 4.246227 2.743729 1.081781 3.712088 5.565182 15 S 4.077959 2.847051 2.847287 4.552489 5.802596 16 O 4.060702 3.629775 3.630411 4.536773 5.392996 17 O 5.184895 3.391402 3.391940 5.562640 7.063974 18 H 2.690407 1.081563 4.038196 5.614279 5.929566 19 H 4.662078 4.038197 1.081562 2.421405 4.751114 11 12 13 14 15 11 H 0.000000 12 H 2.492511 0.000000 13 H 5.565181 3.712088 0.000000 14 H 6.021445 4.955379 2.149994 0.000000 15 S 5.802452 4.552125 2.714611 2.714680 0.000000 16 O 5.392570 4.535754 3.838886 3.839217 1.404052 17 O 7.063722 5.561993 2.818963 2.819326 1.406913 18 H 4.751112 2.421403 1.795839 3.772338 3.505879 19 H 5.929566 5.614275 3.772353 1.795840 3.506247 16 17 18 19 16 O 0.000000 17 O 2.650297 0.000000 18 H 4.157267 3.961970 0.000000 19 H 4.158269 3.962797 5.118875 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7585386 0.6541784 0.6310199 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.1310335344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000337 0.000000 -0.000557 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.821023929154E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.57D-05 Max=9.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.21D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.94D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.46D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.07D-08 Max=4.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.05D-09 Max=9.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639228 0.000015278 -0.000926687 2 6 -0.000639253 -0.000016133 -0.000926609 3 6 -0.000267865 -0.000003232 -0.000253694 4 6 0.000130183 -0.000008347 0.000481221 5 6 0.000130406 0.000008722 0.000481501 6 6 -0.000267573 0.000002961 -0.000253434 7 6 -0.001114775 -0.000120212 -0.001861265 8 6 -0.001114589 0.000118488 -0.001861012 9 1 -0.000022957 0.000000035 -0.000026130 10 1 0.000042306 0.000002139 0.000088251 11 1 0.000042355 -0.000002073 0.000088307 12 1 -0.000022906 -0.000000063 -0.000026080 13 1 -0.000092614 -0.000036289 -0.000135177 14 1 -0.000092608 0.000036149 -0.000135218 15 16 0.002120262 -0.000002089 0.003216239 16 8 0.001555955 0.000002899 0.001753468 17 8 0.000468806 0.000001977 0.000738004 18 1 -0.000107966 -0.000018884 -0.000220866 19 1 -0.000107938 0.000018674 -0.000220818 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216239 RMS 0.000772840 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000056 at pt 45 Maximum DWI gradient std dev = 0.002748188 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24432 NET REACTION COORDINATE UP TO THIS POINT = 4.39762 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728868 0.743722 -0.730139 2 6 0 -0.729096 -0.744577 -0.729444 3 6 0 -1.867666 -1.416037 -0.079722 4 6 0 -2.892684 -0.728465 0.459259 5 6 0 -2.892443 0.729384 0.458609 6 6 0 -1.867203 1.416138 -0.080993 7 6 0 0.255804 1.476876 -1.280228 8 6 0 0.255382 -1.478544 -1.278793 9 1 0 -1.845477 -2.506134 -0.068746 10 1 0 -3.743264 -1.228591 0.920829 11 1 0 -3.742853 1.230203 0.919742 12 1 0 -1.844650 2.506237 -0.070985 13 1 0 1.085943 1.070332 -1.842135 14 1 0 1.085695 -1.072770 -1.840996 15 16 0 1.916766 0.000027 0.533741 16 8 0 1.430477 0.001311 1.850687 17 8 0 3.123928 -0.000087 -0.188347 18 1 0 0.271282 2.557806 -1.250732 19 1 0 0.270527 -2.559450 -1.248292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488298 0.000000 3 C 2.526749 1.472868 0.000000 4 C 2.874735 2.468681 1.346817 0.000000 5 C 2.468681 2.874735 2.437786 1.457849 0.000000 6 C 1.472868 2.526749 2.832175 2.437786 1.346817 7 C 1.345248 2.491635 3.784083 4.219279 3.673385 8 C 2.491633 1.345247 2.439060 3.673386 4.219279 9 H 3.499402 2.187673 1.090378 2.129681 3.441340 10 H 3.962612 3.470285 2.134035 1.089339 2.184310 11 H 3.470285 3.962613 3.393795 2.184311 1.089339 12 H 2.187674 3.499403 3.922351 3.441341 2.129682 13 H 2.153311 2.797560 4.244047 4.935742 4.608386 14 H 2.797550 2.153306 3.455758 4.608385 4.935740 15 S 3.024873 3.025005 4.086992 4.864880 4.864782 16 O 3.445956 3.446328 4.075917 4.599822 4.599522 17 O 3.961165 3.961420 5.189675 6.095043 6.094867 18 H 2.135935 3.489732 4.662380 4.871789 4.034121 19 H 3.489730 2.135934 2.691620 4.034122 4.871788 6 7 8 9 10 6 C 0.000000 7 C 2.439060 0.000000 8 C 3.784082 2.955420 0.000000 9 H 3.922351 4.663415 2.633204 0.000000 10 H 3.393795 5.306294 4.570556 2.492584 0.000000 11 H 2.134035 4.570555 5.306294 4.305504 2.458795 12 H 1.090379 2.633204 4.663413 5.012372 4.305504 13 H 3.455759 1.081733 2.739334 4.952700 6.019988 14 H 4.244041 2.739320 1.081732 3.713108 5.565142 15 S 4.086771 2.868861 2.869085 4.560516 5.804763 16 O 4.075269 3.655103 3.655744 4.550096 5.398600 17 O 5.189279 3.405842 3.406386 5.566827 7.063839 18 H 2.691619 1.081443 4.036479 5.614378 5.930351 19 H 4.662378 4.036479 1.081442 2.423147 4.752556 11 12 13 14 15 11 H 0.000000 12 H 2.492584 0.000000 13 H 5.565141 3.713108 0.000000 14 H 6.019987 4.952692 2.143103 0.000000 15 S 5.804621 4.560158 2.735070 2.735132 0.000000 16 O 5.398164 4.549059 3.859850 3.860188 1.403861 17 O 7.063580 5.566167 2.834466 2.834836 1.406646 18 H 4.752554 2.423146 1.796109 3.767328 3.526216 19 H 5.930351 5.614375 3.767342 1.796110 3.526566 16 17 18 19 16 O 0.000000 17 O 2.650555 0.000000 18 H 4.183085 3.976062 0.000000 19 H 4.184095 3.976898 5.117256 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7464993 0.6511102 0.6298342 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8216847480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000328 0.000000 -0.000540 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.855037154668E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.51D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=9.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.13D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.18D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.86D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.04D-08 Max=3.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.98D-09 Max=9.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000611743 0.000012188 -0.000888999 2 6 -0.000611814 -0.000013060 -0.000888991 3 6 -0.000263578 -0.000000465 -0.000266386 4 6 0.000140916 -0.000009294 0.000460595 5 6 0.000141124 0.000009653 0.000460811 6 6 -0.000263273 0.000000170 -0.000266156 7 6 -0.001005561 -0.000109311 -0.001667401 8 6 -0.001005545 0.000107696 -0.001667373 9 1 -0.000024006 0.000000234 -0.000029612 10 1 0.000043264 0.000002247 0.000084349 11 1 0.000043307 -0.000002182 0.000084391 12 1 -0.000023955 -0.000000264 -0.000029570 13 1 -0.000085373 -0.000031003 -0.000125812 14 1 -0.000085380 0.000030869 -0.000125858 15 16 0.001830500 -0.000002286 0.002881644 16 8 0.001535458 0.000002932 0.001643409 17 8 0.000434659 0.000002063 0.000723569 18 1 -0.000094503 -0.000016053 -0.000191312 19 1 -0.000094499 0.000015868 -0.000191297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881644 RMS 0.000704209 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000055 at pt 45 Maximum DWI gradient std dev = 0.002713666 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24433 NET REACTION COORDINATE UP TO THIS POINT = 4.64195 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733893 0.743742 -0.737465 2 6 0 -0.734122 -0.744604 -0.736769 3 6 0 -1.869809 -1.416118 -0.082016 4 6 0 -2.891537 -0.728493 0.463084 5 6 0 -2.891294 0.729416 0.462436 6 6 0 -1.869343 1.416216 -0.083286 7 6 0 0.247762 1.476039 -1.293656 8 6 0 0.247339 -1.477721 -1.292221 9 1 0 -1.847897 -2.506216 -0.071843 10 1 0 -3.739543 -1.228550 0.929429 11 1 0 -3.739129 1.230170 0.928345 12 1 0 -1.847066 2.506315 -0.074077 13 1 0 1.077893 1.067149 -1.853786 14 1 0 1.077644 -1.069600 -1.852653 15 16 0 1.922160 0.000019 0.542398 16 8 0 1.440097 0.001330 1.860768 17 8 0 3.126591 -0.000074 -0.183856 18 1 0 0.262443 2.556983 -1.268667 19 1 0 0.261686 -2.558644 -1.266226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488346 0.000000 3 C 2.526838 1.472894 0.000000 4 C 2.874755 2.468673 1.346808 0.000000 5 C 2.468673 2.874755 2.437863 1.457909 0.000000 6 C 1.472895 2.526838 2.832335 2.437863 1.346808 7 C 1.345086 2.491079 3.783748 4.219158 3.673551 8 C 2.491077 1.345085 2.439407 3.673551 4.219158 9 H 3.499468 2.187669 1.090365 2.129702 3.441430 10 H 3.962625 3.470299 2.134036 1.089334 2.184317 11 H 3.470299 3.962626 3.393822 2.184317 1.089335 12 H 2.187670 3.499469 3.922508 3.441431 2.129702 13 H 2.152518 2.795277 4.242019 4.934429 4.607971 14 H 2.795267 2.152513 3.455822 4.607970 4.934426 15 S 3.040689 3.040817 4.095652 4.869157 4.869061 16 O 3.468173 3.468551 4.091338 4.609687 4.609381 17 O 3.970275 3.970535 5.194186 6.096473 6.096293 18 H 2.136049 3.489489 4.662636 4.872463 4.035192 19 H 3.489487 2.136048 2.692766 4.035193 4.872463 6 7 8 9 10 6 C 0.000000 7 C 2.439407 0.000000 8 C 3.783747 2.953760 0.000000 9 H 3.922507 4.662935 2.633845 0.000000 10 H 3.393822 5.306176 4.570891 2.492649 0.000000 11 H 2.134036 4.570890 5.306177 4.305545 2.458721 12 H 1.090366 2.633846 4.662933 5.012532 4.305545 13 H 3.455824 1.081691 2.735239 4.950202 6.018655 14 H 4.242013 2.735226 1.081689 3.714019 5.565117 15 S 4.095436 2.890214 2.890427 4.568570 5.806380 16 O 4.090678 3.680601 3.681250 4.564392 5.404505 17 O 5.193780 3.420267 3.420820 5.571250 7.063452 18 H 2.692766 1.081333 4.034801 5.614437 5.931086 19 H 4.662634 4.034801 1.081332 2.424797 4.753934 11 12 13 14 15 11 H 0.000000 12 H 2.492649 0.000000 13 H 5.565117 3.714020 0.000000 14 H 6.018653 4.950195 2.136749 0.000000 15 S 5.806239 4.568219 2.755585 2.755642 0.000000 16 O 5.404058 4.563334 3.881375 3.881721 1.403740 17 O 7.063186 5.570575 2.850403 2.850782 1.406449 18 H 4.753932 2.424796 1.796366 3.762672 3.545798 19 H 5.931086 5.614434 3.762684 1.796367 3.546132 16 17 18 19 16 O 0.000000 17 O 2.650425 0.000000 18 H 4.208515 3.989825 0.000000 19 H 4.209538 3.990675 5.115628 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7345660 0.6480543 0.6286408 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5124269005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000321 0.000000 -0.000526 Rot= 1.000000 0.000000 -0.000089 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.886230286835E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=9.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.12D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.79D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.43D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=4.00D-08 Max=3.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.90D-09 Max=8.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580866 0.000009854 -0.000845462 2 6 -0.000580974 -0.000010725 -0.000845514 3 6 -0.000256870 0.000002401 -0.000271118 4 6 0.000146993 -0.000010184 0.000434888 5 6 0.000147188 0.000010522 0.000435055 6 6 -0.000256554 -0.000002711 -0.000270911 7 6 -0.000911742 -0.000094731 -0.001498137 8 6 -0.000911879 0.000093216 -0.001498294 9 1 -0.000024502 0.000000503 -0.000031621 10 1 0.000043461 0.000002330 0.000079568 11 1 0.000043498 -0.000002267 0.000079600 12 1 -0.000024451 -0.000000536 -0.000031587 13 1 -0.000078744 -0.000025895 -0.000116898 14 1 -0.000078761 0.000025767 -0.000116953 15 16 0.001592308 -0.000002472 0.002597322 16 8 0.001499681 0.000002959 0.001537251 17 8 0.000399755 0.000002134 0.000696038 18 1 -0.000083763 -0.000013292 -0.000166608 19 1 -0.000083779 0.000013126 -0.000166619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002597322 RMS 0.000644053 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000053 at pt 45 Maximum DWI gradient std dev = 0.002804275 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24434 NET REACTION COORDINATE UP TO THIS POINT = 4.88629 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739054 0.743756 -0.745022 2 6 0 -0.739284 -0.744626 -0.744327 3 6 0 -1.872046 -1.416192 -0.084535 4 6 0 -2.890271 -0.728517 0.466998 5 6 0 -2.890027 0.729443 0.466352 6 6 0 -1.871578 1.416287 -0.085803 7 6 0 0.239805 1.475266 -1.306804 8 6 0 0.239380 -1.476961 -1.305372 9 1 0 -1.850536 -2.506296 -0.075365 10 1 0 -3.735583 -1.228514 0.938265 11 1 0 -3.735165 1.230141 0.937184 12 1 0 -1.849699 2.506392 -0.077596 13 1 0 1.069784 1.064264 -1.865539 14 1 0 1.069532 -1.066729 -1.864413 15 16 0 1.927293 0.000010 0.550904 16 8 0 1.450265 0.001350 1.871036 17 8 0 3.129238 -0.000059 -0.179193 18 1 0 0.253860 2.556200 -1.285714 19 1 0 0.253101 -2.557878 -1.283275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488382 0.000000 3 C 2.526913 1.472914 0.000000 4 C 2.874772 2.468666 1.346799 0.000000 5 C 2.468666 2.874773 2.437932 1.457961 0.000000 6 C 1.472915 2.526913 2.832480 2.437932 1.346799 7 C 1.344943 2.490565 3.783436 4.219054 3.673715 8 C 2.490564 1.344942 2.439725 3.673715 4.219054 9 H 3.499523 2.187663 1.090354 2.129719 3.441512 10 H 3.962636 3.470312 2.134037 1.089330 2.184322 11 H 3.470312 3.962637 3.393848 2.184322 1.089330 12 H 2.187664 3.499524 3.922654 3.441513 2.129720 13 H 2.151786 2.793194 4.240166 4.933238 4.607594 14 H 2.793184 2.151781 3.455861 4.607593 4.933235 15 S 3.056467 3.056590 4.104192 4.873061 4.872966 16 O 3.491138 3.491523 4.107486 4.619988 4.619675 17 O 3.979587 3.979852 5.198773 6.097763 6.097578 18 H 2.136161 3.489254 4.662854 4.873082 4.036187 19 H 3.489252 2.136160 2.693822 4.036188 4.873082 6 7 8 9 10 6 C 0.000000 7 C 2.439725 0.000000 8 C 3.783435 2.952227 0.000000 9 H 3.922654 4.662488 2.634425 0.000000 10 H 3.393848 5.306078 4.571211 2.492705 0.000000 11 H 2.134037 4.571210 5.306079 4.305583 2.458655 12 H 1.090355 2.634426 4.662487 5.012688 4.305584 13 H 3.455863 1.081653 2.731517 4.947918 6.017450 14 H 4.240160 2.731504 1.081651 3.714814 5.565098 15 S 4.103981 2.911198 2.911400 4.576655 5.807537 16 O 4.106813 3.706253 3.706914 4.579525 5.410698 17 O 5.198358 3.434664 3.435229 5.575854 7.062832 18 H 2.693821 1.081232 4.033235 5.614472 5.931762 19 H 4.662853 4.033235 1.081231 2.426313 4.755213 11 12 13 14 15 11 H 0.000000 12 H 2.492705 0.000000 13 H 5.565098 3.714815 0.000000 14 H 6.017448 4.947911 2.130994 0.000000 15 S 5.807398 4.576312 2.776176 2.776228 0.000000 16 O 5.410240 4.578445 3.903401 3.903759 1.403676 17 O 7.062559 5.575162 2.866687 2.867079 1.406312 18 H 4.755211 2.426312 1.796608 3.758435 3.564779 19 H 5.931762 5.614469 3.758447 1.796610 3.565098 16 17 18 19 16 O 0.000000 17 O 2.649980 0.000000 18 H 4.233640 4.003330 0.000000 19 H 4.234682 4.004198 5.114079 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7227442 0.6450131 0.6274370 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.2034916251 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000317 0.000000 -0.000513 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.914908256692E-02 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.52D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.49D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.48D-05 Max=9.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.10D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.71D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.42D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.97D-08 Max=3.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.82D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000548271 0.000008118 -0.000798148 2 6 -0.000548413 -0.000008980 -0.000798245 3 6 -0.000247932 0.000005023 -0.000268918 4 6 0.000148664 -0.000010919 0.000405327 5 6 0.000148848 0.000011231 0.000405456 6 6 -0.000247613 -0.000005338 -0.000268729 7 6 -0.000831061 -0.000079736 -0.001351194 8 6 -0.000831328 0.000078314 -0.001351509 9 1 -0.000024454 0.000000792 -0.000032306 10 1 0.000042932 0.000002383 0.000074155 11 1 0.000042966 -0.000002323 0.000074179 12 1 -0.000024403 -0.000000824 -0.000032275 13 1 -0.000072821 -0.000021317 -0.000108683 14 1 -0.000072849 0.000021193 -0.000108743 15 16 0.001399347 -0.000002646 0.002357394 16 8 0.001452221 0.000002985 0.001435964 17 8 0.000364351 0.000002193 0.000658419 18 1 -0.000075075 -0.000010828 -0.000146055 19 1 -0.000075109 0.000010680 -0.000146088 ------------------------------------------------------------------- Cartesian Forces: Max 0.002357394 RMS 0.000591206 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000050 at pt 45 Maximum DWI gradient std dev = 0.002995570 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 5.13064 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.744317 0.743765 -0.752746 2 6 0 -0.744549 -0.744644 -0.752052 3 6 0 -1.874358 -1.416258 -0.087229 4 6 0 -2.888916 -0.728538 0.470947 5 6 0 -2.888670 0.729467 0.470301 6 6 0 -1.873886 1.416350 -0.088495 7 6 0 0.231910 1.474569 -1.319702 8 6 0 0.231483 -1.476278 -1.318273 9 1 0 -1.853348 -2.506371 -0.079210 10 1 0 -3.731443 -1.228481 0.947223 11 1 0 -3.731022 1.230117 0.946145 12 1 0 -1.852505 2.506463 -0.081437 13 1 0 1.061613 1.061679 -1.877386 14 1 0 1.061357 -1.064158 -1.876269 15 16 0 1.932224 0.000000 0.559301 16 8 0 1.460904 0.001373 1.881462 17 8 0 3.131842 -0.000043 -0.174442 18 1 0 0.245462 2.555478 -1.301992 19 1 0 0.244698 -2.557173 -1.299558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488410 0.000000 3 C 2.526975 1.472930 0.000000 4 C 2.874788 2.468664 1.346792 0.000000 5 C 2.468664 2.874789 2.437993 1.458006 0.000000 6 C 1.472931 2.526976 2.832608 2.437993 1.346792 7 C 1.344818 2.490102 3.783152 4.218965 3.673869 8 C 2.490100 1.344817 2.440007 3.673869 4.218966 9 H 3.499569 2.187655 1.090345 2.129733 3.441585 10 H 3.962647 3.470327 2.134038 1.089327 2.184326 11 H 3.470327 3.962647 3.393871 2.184327 1.089327 12 H 2.187656 3.499570 3.922786 3.441585 2.129734 13 H 2.151109 2.791308 4.238486 4.932163 4.607249 14 H 2.791299 2.151104 3.455873 4.607247 4.932160 15 S 3.072218 3.072337 4.112645 4.876676 4.876583 16 O 3.514711 3.515105 4.124244 4.630687 4.630366 17 O 3.989022 3.989294 5.203394 6.098915 6.098725 18 H 2.136267 3.489035 4.663044 4.873644 4.037094 19 H 3.489033 2.136266 2.694777 4.037095 4.873644 6 7 8 9 10 6 C 0.000000 7 C 2.440008 0.000000 8 C 3.783151 2.950848 0.000000 9 H 3.922786 4.662082 2.634936 0.000000 10 H 3.393871 5.305997 4.571505 2.492751 0.000000 11 H 2.134037 4.571504 5.305997 4.305618 2.458598 12 H 1.090345 2.634937 4.662081 5.012834 4.305619 13 H 3.455876 1.081618 2.728178 4.945849 6.016364 14 H 4.238480 2.728165 1.081616 3.715495 5.565073 15 S 4.112440 2.931906 2.932099 4.584773 5.808336 16 O 4.123556 3.732048 3.732725 4.595354 5.417177 17 O 5.202967 3.449015 3.449595 5.580579 7.062002 18 H 2.694777 1.081139 4.031814 5.614492 5.932376 19 H 4.663042 4.031814 1.081138 2.427679 4.756379 11 12 13 14 15 11 H 0.000000 12 H 2.492751 0.000000 13 H 5.565074 3.715497 0.000000 14 H 6.016362 4.945841 2.125838 0.000000 15 S 5.808200 4.584438 2.796885 2.796934 0.000000 16 O 5.416708 4.594250 3.925891 3.926262 1.403657 17 O 7.061721 5.579869 2.883248 2.883654 1.406223 18 H 4.756377 2.427678 1.796835 3.754630 3.583301 19 H 5.932377 5.614489 3.754641 1.796837 3.583607 16 17 18 19 16 O 0.000000 17 O 2.649297 0.000000 18 H 4.258537 4.016621 0.000000 19 H 4.259601 4.017512 5.112653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7110392 0.6419864 0.6262201 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.8950728572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000314 0.000000 -0.000503 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.941335095865E-02 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.44D-05 Max=9.56D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.12D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.64D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.40D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=3.94D-08 Max=3.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.75D-09 Max=8.19D-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 -0.000515205 0.000006863 -0.000748913 2 6 -0.000515375 -0.000007707 -0.000749056 3 6 -0.000237145 0.000007209 -0.000261217 4 6 0.000146446 -0.000011427 0.000373274 5 6 0.000146620 0.000011712 0.000373373 6 6 -0.000236817 -0.000007523 -0.000261037 7 6 -0.000761539 -0.000066038 -0.001223988 8 6 -0.000761920 0.000064701 -0.001224435 9 1 -0.000023921 0.000001056 -0.000031900 10 1 0.000041763 0.000002405 0.000068363 11 1 0.000041792 -0.000002349 0.000068380 12 1 -0.000023871 -0.000001089 -0.000031873 13 1 -0.000067621 -0.000017405 -0.000101259 14 1 -0.000067658 0.000017285 -0.000101325 15 16 0.001244862 -0.000002813 0.002155555 16 8 0.001396599 0.000003012 0.001340369 17 8 0.000328931 0.000002241 0.000613712 18 1 -0.000067947 -0.000008751 -0.000128986 19 1 -0.000067996 0.000008619 -0.000129037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002155555 RMS 0.000544627 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000047 at pt 45 Maximum DWI gradient std dev = 0.003246437 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 5.37500 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.749653 0.743771 -0.760580 2 6 0 -0.749887 -0.744659 -0.759888 3 6 0 -1.876722 -1.416315 -0.090048 4 6 0 -2.887503 -0.728557 0.474876 5 6 0 -2.887255 0.729489 0.474232 6 6 0 -1.876248 1.416404 -0.091313 7 6 0 0.224055 1.473953 -1.332385 8 6 0 0.223623 -1.475676 -1.330962 9 1 0 -1.856286 -2.506439 -0.083272 10 1 0 -3.727182 -1.228452 0.956195 11 1 0 -3.726758 1.230095 0.955119 12 1 0 -1.855437 2.506526 -0.085496 13 1 0 1.053367 1.059375 -1.889335 14 1 0 1.053106 -1.061868 -1.888227 15 16 0 1.937009 -0.000012 0.567634 16 8 0 1.471944 0.001397 1.892022 17 8 0 3.134374 -0.000024 -0.169678 18 1 0 0.237189 2.554826 -1.317620 19 1 0 0.236417 -2.556538 -1.315193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488431 0.000000 3 C 2.527028 1.472944 0.000000 4 C 2.874805 2.468664 1.346784 0.000000 5 C 2.468664 2.874805 2.438045 1.458046 0.000000 6 C 1.472945 2.527029 2.832719 2.438045 1.346784 7 C 1.344706 2.489690 3.782898 4.218890 3.674009 8 C 2.489688 1.344705 2.440254 3.674009 4.218890 9 H 3.499607 2.187646 1.090336 2.129743 3.441648 10 H 3.962658 3.470343 2.134038 1.089323 2.184330 11 H 3.470344 3.962659 3.393891 2.184331 1.089323 12 H 2.187647 3.499608 3.922902 3.441648 2.129743 13 H 2.150483 2.789608 4.236968 4.931191 4.606927 14 H 2.789599 2.150478 3.455861 4.606924 4.931188 15 S 3.087964 3.088078 4.121045 4.880092 4.880002 16 O 3.538772 3.539175 4.141506 4.641757 4.641429 17 O 3.998508 3.998789 5.208004 6.099935 6.099740 18 H 2.136368 3.488837 4.663209 4.874150 4.037912 19 H 3.488835 2.136367 2.695635 4.037913 4.874150 6 7 8 9 10 6 C 0.000000 7 C 2.440255 0.000000 8 C 3.782897 2.949629 0.000000 9 H 3.922902 4.661718 2.635379 0.000000 10 H 3.393890 5.305927 4.571768 2.492789 0.000000 11 H 2.134038 4.571768 5.305928 4.305649 2.458547 12 H 1.090337 2.635380 4.661717 5.012966 4.305649 13 H 3.455864 1.081585 2.725204 4.943983 6.015384 14 H 4.236962 2.725192 1.081584 3.716074 5.565038 15 S 4.120846 2.952432 2.952616 4.592923 5.808882 16 O 4.140802 3.757984 3.758680 4.611739 5.423948 17 O 5.207565 3.463301 3.463899 5.585362 7.060990 18 H 2.695635 1.081054 4.030547 5.614504 5.932930 19 H 4.663207 4.030546 1.081053 2.428898 4.757430 11 12 13 14 15 11 H 0.000000 12 H 2.492789 0.000000 13 H 5.565039 3.716076 0.000000 14 H 6.015381 4.943976 2.121243 0.000000 15 S 5.808749 4.592598 2.817768 2.817814 0.000000 16 O 5.423466 4.610608 3.948820 3.949208 1.403671 17 O 7.060701 5.584630 2.900023 2.900448 1.406169 18 H 4.757428 2.428897 1.797047 3.751238 3.601495 19 H 5.932931 5.614502 3.751249 1.797049 3.601788 16 17 18 19 16 O 0.000000 17 O 2.648449 0.000000 18 H 4.283272 4.029729 0.000000 19 H 4.284365 4.030648 5.111364 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6994559 0.6389722 0.6249874 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.5873049685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000313 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000087 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.965741703897E-02 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.83D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.46D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.40D-05 Max=9.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.56D-07 Max=6.52D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.39D-07 Max=1.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.91D-08 Max=3.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.67D-09 Max=7.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000482588 0.000005989 -0.000699382 2 6 -0.000482780 -0.000006809 -0.000699558 3 6 -0.000225010 0.000008889 -0.000249597 4 6 0.000141038 -0.000011676 0.000340084 5 6 0.000141203 0.000011931 0.000340160 6 6 -0.000224672 -0.000009199 -0.000249418 7 6 -0.000701474 -0.000054313 -0.001113892 8 6 -0.000701951 0.000053055 -0.001114449 9 1 -0.000023000 0.000001267 -0.000030676 10 1 0.000040068 0.000002394 0.000062432 11 1 0.000040093 -0.000002344 0.000062443 12 1 -0.000022953 -0.000001298 -0.000030653 13 1 -0.000063102 -0.000014158 -0.000094619 14 1 -0.000063146 0.000014044 -0.000094689 15 16 0.001122178 -0.000002974 0.001985601 16 8 0.001336115 0.000003042 0.001251076 17 8 0.000294088 0.000002282 0.000564784 18 1 -0.000062024 -0.000007063 -0.000114791 19 1 -0.000062081 0.000006942 -0.000114855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001985601 RMS 0.000503450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000044 at pt 45 Maximum DWI gradient std dev = 0.003515032 at pt 72 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 5.61935 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755040 0.743775 -0.768474 2 6 0 -0.755277 -0.744672 -0.767785 3 6 0 -1.879123 -1.416364 -0.092949 4 6 0 -2.886061 -0.728573 0.478739 5 6 0 -2.885811 0.729508 0.478095 6 6 0 -1.878644 1.416449 -0.094211 7 6 0 0.216218 1.473411 -1.344887 8 6 0 0.215780 -1.475149 -1.343471 9 1 0 -1.859303 -2.506499 -0.087455 10 1 0 -3.722859 -1.228425 0.965085 11 1 0 -3.722432 1.230077 0.964010 12 1 0 -1.858447 2.506582 -0.089676 13 1 0 1.045028 1.057325 -1.901400 14 1 0 1.044760 -1.059833 -1.900304 15 16 0 1.941705 -0.000025 0.575944 16 8 0 1.483323 0.001424 1.902698 17 8 0 3.136810 -0.000004 -0.164970 18 1 0 0.228994 2.554243 -1.332705 19 1 0 0.228214 -2.555971 -1.330289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527073 1.472957 0.000000 4 C 2.874821 2.468668 1.346777 0.000000 5 C 2.468668 2.874822 2.438089 1.458081 0.000000 6 C 1.472958 2.527073 2.832813 2.438089 1.346777 7 C 1.344605 2.489326 3.782671 4.218824 3.674131 8 C 2.489324 1.344605 2.440467 3.674131 4.218824 9 H 3.499638 2.187638 1.090329 2.129749 3.441701 10 H 3.962669 3.470360 2.134038 1.089319 2.184333 11 H 3.470360 3.962670 3.393906 2.184333 1.089319 12 H 2.187639 3.499639 3.923002 3.441702 2.129749 13 H 2.149902 2.788077 4.235598 4.930309 4.606621 14 H 2.788067 2.149897 3.455826 4.606618 4.930305 15 S 3.103729 3.103839 4.129426 4.883396 4.883309 16 O 3.563217 3.563631 4.159179 4.653179 4.652842 17 O 4.007983 4.008274 5.212566 6.100832 6.100630 18 H 2.136463 3.488662 4.663354 4.874605 4.038647 19 H 3.488660 2.136462 2.696402 4.038647 4.874605 6 7 8 9 10 6 C 0.000000 7 C 2.440467 0.000000 8 C 3.782671 2.948561 0.000000 9 H 3.923002 4.661396 2.635760 0.000000 10 H 3.393906 5.305866 4.571999 2.492821 0.000000 11 H 2.134038 4.571999 5.305867 4.305674 2.458502 12 H 1.090330 2.635760 4.661395 5.013082 4.305674 13 H 3.455829 1.081555 2.722565 4.942305 6.014493 14 H 4.235591 2.722553 1.081554 3.716564 5.564986 15 S 4.129234 2.972863 2.973039 4.601106 5.809276 16 O 4.158457 3.784060 3.784778 4.628557 5.431021 17 O 5.212113 3.477501 3.478122 5.590141 7.059823 18 H 2.696401 1.080975 4.029428 5.614512 5.933427 19 H 4.663353 4.029427 1.080974 2.429982 4.758371 11 12 13 14 15 11 H 0.000000 12 H 2.492821 0.000000 13 H 5.564987 3.716565 0.000000 14 H 6.014490 4.942297 2.117158 0.000000 15 S 5.809147 4.600792 2.838882 2.838927 0.000000 16 O 5.430526 4.627397 3.972177 3.972584 1.403706 17 O 7.059525 5.589386 2.916965 2.917412 1.406140 18 H 4.758369 2.429981 1.797244 3.748224 3.619476 19 H 5.933428 5.614510 3.748234 1.797247 3.619756 16 17 18 19 16 O 0.000000 17 O 2.647503 0.000000 18 H 4.307907 4.042669 0.000000 19 H 4.309034 4.043621 5.110215 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6879981 0.6359678 0.6237360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2802680109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000314 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000086 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.988333367241E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.38D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.36D-05 Max=9.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.06D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.09D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.49D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.38D-07 Max=1.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.87D-08 Max=3.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.59D-09 Max=7.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451126 0.000005397 -0.000650919 2 6 -0.000451338 -0.000006193 -0.000651126 3 6 -0.000212036 0.000010069 -0.000235518 4 6 0.000133190 -0.000011652 0.000306952 5 6 0.000133348 0.000011879 0.000307015 6 6 -0.000211700 -0.000010371 -0.000235345 7 6 -0.000649396 -0.000044644 -0.001018414 8 6 -0.000649954 0.000043458 -0.001019068 9 1 -0.000021811 0.000001410 -0.000028911 10 1 0.000037982 0.000002356 0.000056575 11 1 0.000038006 -0.000002309 0.000056584 12 1 -0.000021763 -0.000001440 -0.000028889 13 1 -0.000059194 -0.000011506 -0.000088705 14 1 -0.000059248 0.000011395 -0.000088785 15 16 0.001024999 -0.000003143 0.001841764 16 8 0.001273711 0.000003080 0.001168530 17 8 0.000260493 0.000002323 0.000514218 18 1 -0.000057046 -0.000005715 -0.000102940 19 1 -0.000057116 0.000005606 -0.000103019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001841764 RMS 0.000466967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000041 at pt 45 Maximum DWI gradient std dev = 0.003768941 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 5.86372 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760460 0.743776 -0.776387 2 6 0 -0.760699 -0.744683 -0.775700 3 6 0 -1.881543 -1.416405 -0.095892 4 6 0 -2.884619 -0.728587 0.482494 5 6 0 -2.884368 0.729525 0.481851 6 6 0 -1.881060 1.416486 -0.097153 7 6 0 0.208381 1.472939 -1.357239 8 6 0 0.207936 -1.474691 -1.355832 9 1 0 -1.862360 -2.506551 -0.091676 10 1 0 -3.718527 -1.228401 0.973810 11 1 0 -3.718096 1.230061 0.972736 12 1 0 -1.861497 2.506629 -0.093894 13 1 0 1.036577 1.055500 -1.913598 14 1 0 1.036301 -1.058024 -1.912515 15 16 0 1.946359 -0.000041 0.584267 16 8 0 1.494994 0.001454 1.913476 17 8 0 3.139130 0.000018 -0.160374 18 1 0 0.220842 2.553724 -1.347341 19 1 0 0.220050 -2.555470 -1.344936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488459 0.000000 3 C 2.527110 1.472970 0.000000 4 C 2.874837 2.468673 1.346769 0.000000 5 C 2.468674 2.874837 2.438126 1.458112 0.000000 6 C 1.472971 2.527110 2.832892 2.438126 1.346769 7 C 1.344515 2.489006 3.782471 4.218766 3.674236 8 C 2.489004 1.344514 2.440648 3.674236 4.218766 9 H 3.499663 2.187630 1.090323 2.129752 3.441747 10 H 3.962680 3.470377 2.134038 1.089315 2.184335 11 H 3.470377 3.962681 3.393918 2.184336 1.089315 12 H 2.187631 3.499663 3.923086 3.441747 2.129753 13 H 2.149363 2.786696 4.234359 4.929503 4.606326 14 H 2.786686 2.149358 3.455773 4.606323 4.929499 15 S 3.119537 3.119642 4.137818 4.886665 4.886581 16 O 3.587962 3.588389 4.177186 4.664942 4.664595 17 O 4.017393 4.017695 5.217046 6.101615 6.101406 18 H 2.136552 3.488508 4.663483 4.875013 4.039303 19 H 3.488506 2.136551 2.697086 4.039304 4.875013 6 7 8 9 10 6 C 0.000000 7 C 2.440649 0.000000 8 C 3.782470 2.947631 0.000000 9 H 3.923086 4.661111 2.636086 0.000000 10 H 3.393917 5.305811 4.572198 2.492847 0.000000 11 H 2.134038 4.572198 5.305812 4.305694 2.458463 12 H 1.090323 2.636086 4.661110 5.013181 4.305694 13 H 3.455776 1.081526 2.720224 4.940794 6.013680 14 H 4.234351 2.720212 1.081525 3.716977 5.564916 15 S 4.137634 2.993273 2.993442 4.609320 5.809608 16 O 4.176443 3.810278 3.811023 4.645701 5.438410 17 O 5.216578 3.491600 3.492246 5.594864 7.058530 18 H 2.697086 1.080903 4.028445 5.614518 5.933872 19 H 4.663482 4.028445 1.080901 2.430944 4.759211 11 12 13 14 15 11 H 0.000000 12 H 2.492847 0.000000 13 H 5.564918 3.716978 0.000000 14 H 6.013675 4.940786 2.113525 0.000000 15 S 5.809484 4.609019 2.860280 2.860325 0.000000 16 O 5.437901 4.644509 3.995955 3.996385 1.403755 17 O 7.058221 5.594085 2.934036 2.934508 1.406127 18 H 4.759209 2.430942 1.797428 3.745547 3.637339 19 H 5.933873 5.614516 3.745557 1.797430 3.637607 16 17 18 19 16 O 0.000000 17 O 2.646515 0.000000 18 H 4.332490 4.055454 0.000000 19 H 4.333658 4.056443 5.109195 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6766699 0.6329700 0.6224634 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9740059697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000316 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000085 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.100929574988E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.82D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.42D-04 Max=2.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.32D-05 Max=9.46D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.07D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.41D-07 Max=6.50D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.36D-07 Max=1.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.84D-08 Max=3.52D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.51D-09 Max=7.82D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421314 0.000005024 -0.000604612 2 6 -0.000421538 -0.000005793 -0.000604842 3 6 -0.000198798 0.000010808 -0.000220267 4 6 0.000123682 -0.000011396 0.000274886 5 6 0.000123832 0.000011597 0.000274942 6 6 -0.000198470 -0.000011098 -0.000220102 7 6 -0.000604073 -0.000036837 -0.000935340 8 6 -0.000604715 0.000035713 -0.000936092 9 1 -0.000020451 0.000001486 -0.000026843 10 1 0.000035643 0.000002291 0.000050960 11 1 0.000035666 -0.000002246 0.000050967 12 1 -0.000020398 -0.000001514 -0.000026818 13 1 -0.000055823 -0.000009357 -0.000083432 14 1 -0.000055882 0.000009248 -0.000083518 15 16 0.000947798 -0.000003308 0.001719057 16 8 0.001211911 0.000003116 0.001092817 17 8 0.000228648 0.000002366 0.000464288 18 1 -0.000052816 -0.000004651 -0.000092980 19 1 -0.000052901 0.000004549 -0.000093072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719057 RMS 0.000434616 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003990541 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 6.10808 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.765897 0.743775 -0.784285 2 6 0 -0.766140 -0.744692 -0.783601 3 6 0 -1.883970 -1.416440 -0.098848 4 6 0 -2.883204 -0.728599 0.486108 5 6 0 -2.882950 0.729540 0.485466 6 6 0 -1.883482 1.416516 -0.100106 7 6 0 0.200531 1.472528 -1.369465 8 6 0 0.200077 -1.474295 -1.368069 9 1 0 -1.865421 -2.506595 -0.095868 10 1 0 -3.714230 -1.228379 0.982307 11 1 0 -3.713796 1.230047 0.981234 12 1 0 -1.864550 2.506668 -0.098082 13 1 0 1.028000 1.053876 -1.925942 14 1 0 1.027714 -1.056416 -1.924874 15 16 0 1.951012 -0.000058 0.592632 16 8 0 1.506916 0.001486 1.924344 17 8 0 3.141318 0.000042 -0.155935 18 1 0 0.212705 2.553266 -1.361599 19 1 0 0.211900 -2.555028 -1.359211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488467 0.000000 3 C 2.527141 1.472982 0.000000 4 C 2.874852 2.468680 1.346762 0.000000 5 C 2.468680 2.874852 2.438157 1.458139 0.000000 6 C 1.472983 2.527141 2.832956 2.438157 1.346762 7 C 1.344432 2.488725 3.782293 4.218712 3.674323 8 C 2.488724 1.344432 2.440803 3.674324 4.218712 9 H 3.499682 2.187624 1.090317 2.129753 3.441785 10 H 3.962690 3.470393 2.134038 1.089311 2.184336 11 H 3.470393 3.962690 3.393926 2.184337 1.089311 12 H 2.187625 3.499683 3.923155 3.441785 2.129754 13 H 2.148862 2.785449 4.233237 4.928764 4.606040 14 H 2.785439 2.148857 3.455704 4.606037 4.928759 15 S 3.135407 3.135508 4.146247 4.889965 4.889885 16 O 3.612941 3.613382 4.195465 4.677039 4.676682 17 O 4.026697 4.027011 5.221417 6.102294 6.102078 18 H 2.136635 3.488373 4.663598 4.875378 4.039889 19 H 3.488371 2.136634 2.697697 4.039890 4.875378 6 7 8 9 10 6 C 0.000000 7 C 2.440803 0.000000 8 C 3.782293 2.946824 0.000000 9 H 3.923155 4.660861 2.636364 0.000000 10 H 3.393926 5.305760 4.572367 2.492869 0.000000 11 H 2.134038 4.572367 5.305760 4.305709 2.458427 12 H 1.090318 2.636364 4.660860 5.013263 4.305709 13 H 3.455707 1.081499 2.718148 4.939434 6.012932 14 H 4.233229 2.718137 1.081498 3.717325 5.564828 15 S 4.146072 3.013721 3.013884 4.617566 5.809956 16 O 4.194700 3.836637 3.837413 4.663087 5.446134 17 O 5.220932 3.505581 3.506257 5.599488 7.057135 18 H 2.697696 1.080835 4.027586 5.614523 5.934270 19 H 4.663597 4.027585 1.080834 2.431798 4.759958 11 12 13 14 15 11 H 0.000000 12 H 2.492869 0.000000 13 H 5.564830 3.717327 0.000000 14 H 6.012927 4.939425 2.110292 0.000000 15 S 5.809838 4.617279 2.882003 2.882049 0.000000 16 O 5.445609 4.661859 4.020148 4.020605 1.403809 17 O 7.056816 5.598681 2.951204 2.951706 1.406123 18 H 4.759956 2.431797 1.797598 3.743169 3.655159 19 H 5.934270 5.614521 3.743179 1.797600 3.655417 16 17 18 19 16 O 0.000000 17 O 2.645530 0.000000 18 H 4.357062 4.068089 0.000000 19 H 4.358275 4.069121 5.108294 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6654761 0.6299760 0.6211666 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6685530898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000319 0.000000 -0.000487 Rot= 1.000000 0.000000 -0.000084 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102879888661E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.81D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.27D-05 Max=9.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.05D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.34D-07 Max=6.48D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.35D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=3.81D-08 Max=3.48D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.44D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000393497 0.000004821 -0.000561184 2 6 -0.000393741 -0.000005561 -0.000561447 3 6 -0.000185824 0.000011182 -0.000204957 4 6 0.000113250 -0.000010956 0.000244700 5 6 0.000113398 0.000011133 0.000244748 6 6 -0.000185481 -0.000011460 -0.000204782 7 6 -0.000564484 -0.000030610 -0.000862823 8 6 -0.000565197 0.000029545 -0.000863649 9 1 -0.000019018 0.000001501 -0.000024662 10 1 0.000033174 0.000002206 0.000045706 11 1 0.000033194 -0.000002166 0.000045711 12 1 -0.000018968 -0.000001528 -0.000024639 13 1 -0.000052901 -0.000007615 -0.000078699 14 1 -0.000052967 0.000007512 -0.000078789 15 16 0.000885792 -0.000003493 0.001613223 16 8 0.001152656 0.000003170 0.001023964 17 8 0.000199084 0.000002414 0.000416762 18 1 -0.000049190 -0.000003810 -0.000084541 19 1 -0.000049280 0.000003716 -0.000084642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613223 RMS 0.000405930 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000035 at pt 68 Maximum DWI gradient std dev = 0.004164344 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 6.35244 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771341 0.743773 -0.792142 2 6 0 -0.771588 -0.744700 -0.791463 3 6 0 -1.886395 -1.416468 -0.101794 4 6 0 -2.881834 -0.728610 0.489560 5 6 0 -2.881578 0.729553 0.488918 6 6 0 -1.885903 1.416540 -0.103050 7 6 0 0.192658 1.472171 -1.381583 8 6 0 0.192193 -1.473954 -1.380199 9 1 0 -1.868461 -2.506630 -0.099984 10 1 0 -3.710008 -1.228359 0.990527 11 1 0 -3.709571 1.230035 0.989454 12 1 0 -1.867582 2.506698 -0.102195 13 1 0 1.019286 1.052428 -1.938438 14 1 0 1.018989 -1.054985 -1.937386 15 16 0 1.955692 -0.000078 0.601056 16 8 0 1.519064 0.001520 1.935292 17 8 0 3.143363 0.000069 -0.151681 18 1 0 0.204565 2.552860 -1.375538 19 1 0 0.203744 -2.554640 -1.373168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488473 0.000000 3 C 2.527166 1.472994 0.000000 4 C 2.874866 2.468688 1.346754 0.000000 5 C 2.468688 2.874866 2.438183 1.458163 0.000000 6 C 1.472995 2.527166 2.833008 2.438183 1.346754 7 C 1.344357 2.488479 3.782136 4.218662 3.674395 8 C 2.488478 1.344357 2.440933 3.674396 4.218663 9 H 3.499697 2.187618 1.090311 2.129752 3.441816 10 H 3.962699 3.470408 2.134037 1.089307 2.184337 11 H 3.470408 3.962699 3.393931 2.184337 1.089307 12 H 2.187619 3.499697 3.923211 3.441816 2.129753 13 H 2.148396 2.784322 4.232221 4.928084 4.605762 14 H 2.784312 2.148390 3.455622 4.605758 4.928078 15 S 3.151352 3.151448 4.154731 4.893347 4.893273 16 O 3.638103 3.638560 4.213973 4.689471 4.689103 17 O 4.035864 4.036192 5.225661 6.102882 6.102658 18 H 2.136712 3.488255 4.663701 4.875705 4.040412 19 H 3.488253 2.136711 2.698242 4.040412 4.875705 6 7 8 9 10 6 C 0.000000 7 C 2.440933 0.000000 8 C 3.782136 2.946126 0.000000 9 H 3.923210 4.660640 2.636601 0.000000 10 H 3.393930 5.305711 4.572509 2.492887 0.000000 11 H 2.134037 4.572508 5.305711 4.305720 2.458394 12 H 1.090312 2.636601 4.660639 5.013329 4.305720 13 H 3.455626 1.081474 2.716307 4.938208 6.012242 14 H 4.232212 2.716295 1.081473 3.717618 5.564723 15 S 4.154566 3.034248 3.034404 4.625841 5.810380 16 O 4.213184 3.863136 3.863948 4.680652 5.454208 17 O 5.225158 3.519433 3.520143 5.603981 7.055663 18 H 2.698241 1.080772 4.026836 5.614527 5.934624 19 H 4.663699 4.026835 1.080770 2.432557 4.760623 11 12 13 14 15 11 H 0.000000 12 H 2.492888 0.000000 13 H 5.564726 3.717620 0.000000 14 H 6.012236 4.938198 2.107414 0.000000 15 S 5.810269 4.625571 2.904075 2.904123 0.000000 16 O 5.453667 4.679385 4.044745 4.045233 1.403863 17 O 7.055332 5.603143 2.968445 2.968981 1.406121 18 H 4.760621 2.432556 1.797755 3.741057 3.672991 19 H 5.934625 5.614526 3.741067 1.797757 3.673237 16 17 18 19 16 O 0.000000 17 O 2.644581 0.000000 18 H 4.381648 4.080577 0.000000 19 H 4.382913 4.081658 5.107501 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6544229 0.6269836 0.6198435 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3639499623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000323 0.000000 -0.000488 Rot= 1.000000 0.000000 -0.000083 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104699930146E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.49D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.23D-05 Max=9.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.27D-07 Max=6.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.33D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.77D-08 Max=3.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.37D-09 Max=7.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000367931 0.000004728 -0.000521200 2 6 -0.000368188 -0.000005442 -0.000521487 3 6 -0.000173465 0.000011273 -0.000190257 4 6 0.000102492 -0.000010389 0.000216870 5 6 0.000102635 0.000010543 0.000216917 6 6 -0.000173119 -0.000011539 -0.000190074 7 6 -0.000529752 -0.000025671 -0.000799255 8 6 -0.000530527 0.000024662 -0.000800150 9 1 -0.000017601 0.000001474 -0.000022518 10 1 0.000030691 0.000002106 0.000040901 11 1 0.000030709 -0.000002070 0.000040904 12 1 -0.000017550 -0.000001499 -0.000022495 13 1 -0.000050362 -0.000006204 -0.000074426 14 1 -0.000050434 0.000006104 -0.000074521 15 16 0.000835190 -0.000003696 0.001520962 16 8 0.001097325 0.000003235 0.000961703 17 8 0.000172085 0.000002471 0.000372911 18 1 -0.000046050 -0.000003144 -0.000077336 19 1 -0.000046148 0.000003057 -0.000077446 ------------------------------------------------------------------- Cartesian Forces: Max 0.001520962 RMS 0.000380511 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000032 at pt 68 Maximum DWI gradient std dev = 0.004292935 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 6.59680 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776784 0.743769 -0.799942 2 6 0 -0.777035 -0.744706 -0.799266 3 6 0 -1.888814 -1.416490 -0.104716 4 6 0 -2.880529 -0.728619 0.492832 5 6 0 -2.880270 0.729565 0.492191 6 6 0 -1.888316 1.416558 -0.105969 7 6 0 0.184756 1.471862 -1.393602 8 6 0 0.184280 -1.473661 -1.392233 9 1 0 -1.871464 -2.506658 -0.103993 10 1 0 -3.705889 -1.228340 0.998439 11 1 0 -3.705448 1.230024 0.997366 12 1 0 -1.870576 2.506721 -0.106199 13 1 0 1.010432 1.051138 -1.951084 14 1 0 1.010121 -1.053711 -1.950051 15 16 0 1.960420 -0.000100 0.609550 16 8 0 1.531419 0.001559 1.946311 17 8 0 3.145262 0.000098 -0.147630 18 1 0 0.196410 2.552503 -1.389198 19 1 0 0.195570 -2.554299 -1.386849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488475 0.000000 3 C 2.527186 1.473006 0.000000 4 C 2.874879 2.468696 1.346747 0.000000 5 C 2.468697 2.874880 2.438204 1.458184 0.000000 6 C 1.473007 2.527186 2.833049 2.438203 1.346747 7 C 1.344289 2.488263 3.781997 4.218616 3.674454 8 C 2.488262 1.344289 2.441042 3.674454 4.218617 9 H 3.499706 2.187614 1.090306 2.129750 3.441840 10 H 3.962707 3.470422 2.134037 1.089302 2.184336 11 H 3.470423 3.962707 3.393933 2.184337 1.089302 12 H 2.187615 3.499707 3.923254 3.441841 2.129751 13 H 2.147963 2.783303 4.231299 4.927457 4.605493 14 H 2.783292 2.147957 3.455531 4.605488 4.927450 15 S 3.167379 3.167469 4.163285 4.896850 4.896781 16 O 3.663411 3.663887 4.232679 4.702238 4.701857 17 O 4.044873 4.045217 5.229769 6.103390 6.103158 18 H 2.136784 3.488152 4.663792 4.875997 4.040877 19 H 3.488149 2.136783 2.698728 4.040878 4.875997 6 7 8 9 10 6 C 0.000000 7 C 2.441042 0.000000 8 C 3.781997 2.945523 0.000000 9 H 3.923253 4.660446 2.636803 0.000000 10 H 3.393932 5.305664 4.572626 2.492904 0.000000 11 H 2.134037 4.572626 5.305665 4.305727 2.458364 12 H 1.090307 2.636803 4.660446 5.013380 4.305727 13 H 3.455535 1.081450 2.714673 4.937102 6.011604 14 H 4.231289 2.714661 1.081449 3.717865 5.564606 15 S 4.163131 3.054876 3.055027 4.634146 5.810926 16 O 4.231864 3.889771 3.890622 4.698352 5.462647 17 O 5.229246 3.533147 3.533895 5.608322 7.054134 18 H 2.698727 1.080712 4.026183 5.614531 5.934941 19 H 4.663791 4.026182 1.080711 2.433232 4.761213 11 12 13 14 15 11 H 0.000000 12 H 2.492904 0.000000 13 H 5.564610 3.717865 0.000000 14 H 6.011598 4.937092 2.104849 0.000000 15 S 5.810823 4.633894 2.926503 2.926554 0.000000 16 O 5.462088 4.697042 4.069734 4.070256 1.403915 17 O 7.053791 5.607451 2.985738 2.986312 1.406120 18 H 4.761212 2.433230 1.797900 3.739179 3.690867 19 H 5.934941 5.614530 3.739189 1.797903 3.691102 16 17 18 19 16 O 0.000000 17 O 2.643687 0.000000 18 H 4.406267 4.092920 0.000000 19 H 4.407591 4.094055 5.106803 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6435174 0.6239913 0.6184919 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0602537433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000328 0.000000 -0.000489 Rot= 1.000000 0.000000 -0.000082 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106404080382E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.80D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.19D-05 Max=9.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.21D-07 Max=6.45D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.32D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.74D-08 Max=3.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.30D-09 Max=7.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000344722 0.000004708 -0.000484899 2 6 -0.000344987 -0.000005395 -0.000485208 3 6 -0.000162021 0.000011159 -0.000176668 4 6 0.000091897 -0.000009738 0.000191696 5 6 0.000092037 0.000009870 0.000191743 6 6 -0.000161669 -0.000011414 -0.000176479 7 6 -0.000499170 -0.000021763 -0.000743349 8 6 -0.000500004 0.000020806 -0.000744307 9 1 -0.000016252 0.000001418 -0.000020505 10 1 0.000028286 0.000002000 0.000036583 11 1 0.000028302 -0.000001966 0.000036586 12 1 -0.000016201 -0.000001442 -0.000020481 13 1 -0.000048139 -0.000005060 -0.000070538 14 1 -0.000048216 0.000004964 -0.000070638 15 16 0.000793050 -0.000003919 0.001439692 16 8 0.001046722 0.000003316 0.000905678 17 8 0.000147812 0.000002539 0.000333496 18 1 -0.000043309 -0.000002616 -0.000071142 19 1 -0.000043415 0.000002534 -0.000071260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439692 RMS 0.000358005 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000029 at pt 68 Maximum DWI gradient std dev = 0.004379637 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 6.84116 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782222 0.743763 -0.807671 2 6 0 -0.782478 -0.744711 -0.807000 3 6 0 -1.891224 -1.416508 -0.107606 4 6 0 -2.879298 -0.728627 0.495918 5 6 0 -2.879037 0.729576 0.495278 6 6 0 -1.890721 1.416572 -0.108856 7 6 0 0.176825 1.471595 -1.405529 8 6 0 0.176335 -1.473410 -1.404177 9 1 0 -1.874419 -2.506680 -0.107878 10 1 0 -3.701892 -1.228322 1.006027 11 1 0 -3.701448 1.230014 1.004955 12 1 0 -1.873521 2.506737 -0.110079 13 1 0 1.001437 1.049987 -1.963872 14 1 0 1.001112 -1.052578 -1.962860 15 16 0 1.965207 -0.000125 0.618116 16 8 0 1.543970 0.001601 1.957393 17 8 0 3.147013 0.000130 -0.143787 18 1 0 0.188235 2.552188 -1.402607 19 1 0 0.187375 -2.554001 -1.400282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488475 0.000000 3 C 2.527202 1.473018 0.000000 4 C 2.874892 2.468705 1.346740 0.000000 5 C 2.468706 2.874893 2.438220 1.458203 0.000000 6 C 1.473018 2.527202 2.833080 2.438219 1.346740 7 C 1.344226 2.488074 3.781874 4.218574 3.674500 8 C 2.488073 1.344226 2.441134 3.674500 4.218574 9 H 3.499712 2.187610 1.090301 2.129747 3.441860 10 H 3.962714 3.470436 2.134037 1.089297 2.184335 11 H 3.470437 3.962714 3.393932 2.184336 1.089297 12 H 2.187612 3.499713 3.923286 3.441861 2.129747 13 H 2.147560 2.782381 4.230462 4.926879 4.605232 14 H 2.782370 2.147554 3.455433 4.605226 4.926872 15 S 3.183489 3.183574 4.171915 4.900497 4.900434 16 O 3.688842 3.689338 4.251566 4.715341 4.714946 17 O 4.053717 4.054078 5.233738 6.103830 6.103587 18 H 2.136851 3.488061 4.663874 4.876259 4.041291 19 H 3.488059 2.136850 2.699162 4.041292 4.876259 6 7 8 9 10 6 C 0.000000 7 C 2.441134 0.000000 8 C 3.781873 2.945005 0.000000 9 H 3.923285 4.660275 2.636973 0.000000 10 H 3.393932 5.305620 4.572723 2.492918 0.000000 11 H 2.134036 4.572723 5.305620 4.305730 2.458336 12 H 1.090302 2.636973 4.660275 5.013417 4.305730 13 H 3.455437 1.081428 2.713223 4.936105 6.011015 14 H 4.230452 2.713211 1.081427 3.718070 5.564479 15 S 4.171774 3.075616 3.075760 4.642479 5.811623 16 O 4.250721 3.916531 3.917427 4.716163 5.471460 17 O 5.233192 3.546720 3.547511 5.612501 7.052565 18 H 2.699161 1.080657 4.025615 5.614535 5.935222 19 H 4.663873 4.025614 1.080655 2.433832 4.761738 11 12 13 14 15 11 H 0.000000 12 H 2.492918 0.000000 13 H 5.564483 3.718071 0.000000 14 H 6.011008 4.936095 2.102565 0.000000 15 S 5.811528 4.642247 2.949279 2.949335 0.000000 16 O 5.470881 4.714806 4.095092 4.095653 1.403961 17 O 7.052208 5.611593 3.003066 3.003683 1.406116 18 H 4.761736 2.433830 1.798034 3.737511 3.708808 19 H 5.935223 5.614534 3.737521 1.798037 3.709030 16 17 18 19 16 O 0.000000 17 O 2.642860 0.000000 18 H 4.430927 4.105119 0.000000 19 H 4.432317 4.106316 5.106190 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6327674 0.6209982 0.6171101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.7575413183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000333 0.000000 -0.000491 Rot= 1.000000 0.000000 -0.000081 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108005452281E-01 A.U. after 11 cycles NFock= 10 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=9.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=2.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.15D-07 Max=6.43D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.31D-07 Max=1.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=3.71D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.23D-09 Max=7.57D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000323857 0.000004731 -0.000452300 2 6 -0.000324135 -0.000005393 -0.000452639 3 6 -0.000151677 0.000010905 -0.000164455 4 6 0.000081842 -0.000009077 0.000169287 5 6 0.000081981 0.000009191 0.000169334 6 6 -0.000151317 -0.000011152 -0.000164258 7 6 -0.000472146 -0.000018686 -0.000694068 8 6 -0.000473028 0.000017777 -0.000695080 9 1 -0.000015012 0.000001345 -0.000018683 10 1 0.000026015 0.000001891 0.000032753 11 1 0.000026029 -0.000001862 0.000032755 12 1 -0.000014963 -0.000001367 -0.000018661 13 1 -0.000046184 -0.000004128 -0.000066974 14 1 -0.000046267 0.000004036 -0.000067078 15 16 0.000757171 -0.000004169 0.001367537 16 8 0.001001178 0.000003412 0.000855369 17 8 0.000126277 0.000002621 0.000298824 18 1 -0.000040899 -0.000002190 -0.000065771 19 1 -0.000041008 0.000002115 -0.000065895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367537 RMS 0.000338093 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000027 at pt 35 Maximum DWI gradient std dev = 0.004435892 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 7.08552 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787652 0.743756 -0.815324 2 6 0 -0.787914 -0.744715 -0.814659 3 6 0 -1.893625 -1.416521 -0.110461 4 6 0 -2.878149 -0.728634 0.498816 5 6 0 -2.877885 0.729585 0.498177 6 6 0 -1.893116 1.416580 -0.111708 7 6 0 0.168864 1.471364 -1.417365 8 6 0 0.168358 -1.473195 -1.416031 9 1 0 -1.877322 -2.506695 -0.111634 10 1 0 -3.698029 -1.228306 1.013289 11 1 0 -3.697581 1.230005 1.012216 12 1 0 -1.876414 2.506748 -0.113831 13 1 0 0.992309 1.048959 -1.976788 14 1 0 0.991966 -1.051568 -1.975799 15 16 0 1.970059 -0.000153 0.626754 16 8 0 1.556709 0.001646 1.968530 17 8 0 3.148621 0.000165 -0.140146 18 1 0 0.180039 2.551910 -1.415785 19 1 0 0.179156 -2.553741 -1.413487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488471 0.000000 3 C 2.527213 1.473029 0.000000 4 C 2.874904 2.468715 1.346734 0.000000 5 C 2.468716 2.874905 2.438233 1.458220 0.000000 6 C 1.473030 2.527214 2.833102 2.438232 1.346734 7 C 1.344169 2.487908 3.781764 4.218534 3.674536 8 C 2.487906 1.344168 2.441209 3.674536 4.218534 9 H 3.499714 2.187608 1.090297 2.129742 3.441875 10 H 3.962720 3.470450 2.134037 1.089292 2.184334 11 H 3.470451 3.962720 3.393930 2.184334 1.089292 12 H 2.187609 3.499715 3.923308 3.441876 2.129743 13 H 2.147186 2.781547 4.229703 4.926347 4.604981 14 H 2.781535 2.147179 3.455332 4.604975 4.926339 15 S 3.199681 3.199759 4.180627 4.904301 4.904244 16 O 3.714377 3.714896 4.270622 4.728777 4.728367 17 O 4.062393 4.062773 5.237569 6.104210 6.103957 18 H 2.136913 3.487982 4.663947 4.876493 4.041660 19 H 3.487980 2.136912 2.699550 4.041661 4.876493 6 7 8 9 10 6 C 0.000000 7 C 2.441209 0.000000 8 C 3.781764 2.944559 0.000000 9 H 3.923307 4.660125 2.637117 0.000000 10 H 3.393929 5.305578 4.572802 2.492931 0.000000 11 H 2.134036 4.572802 5.305578 4.305730 2.458311 12 H 1.090298 2.637116 4.660125 5.013444 4.305730 13 H 3.455336 1.081407 2.711937 4.935206 6.010471 14 H 4.229692 2.711925 1.081406 3.718242 5.564346 15 S 4.180500 3.096465 3.096603 4.650840 5.812486 16 O 4.269745 3.943409 3.944354 4.734071 5.480652 17 O 5.236998 3.560150 3.560988 5.616517 7.050970 18 H 2.699549 1.080605 4.025122 5.614537 5.935473 19 H 4.663946 4.025120 1.080603 2.434366 4.762204 11 12 13 14 15 11 H 0.000000 12 H 2.492931 0.000000 13 H 5.564350 3.718242 0.000000 14 H 6.010463 4.935195 2.100528 0.000000 15 S 5.812402 4.650631 2.972383 2.972444 0.000000 16 O 5.480052 4.732662 4.120794 4.121399 1.404003 17 O 7.050598 5.615570 3.020414 3.021080 1.406110 18 H 4.762201 2.434363 1.798156 3.736027 3.726817 19 H 5.935474 5.614536 3.736037 1.798160 3.727027 16 17 18 19 16 O 0.000000 17 O 2.642102 0.000000 18 H 4.455632 4.117176 0.000000 19 H 4.457095 4.118441 5.105651 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6221806 0.6180041 0.6156971 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.4559042559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000338 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000080 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109515872282E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.79D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.11D-05 Max=9.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.11D-07 Max=6.41D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.29D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=3.68D-08 Max=3.35D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.17D-09 Max=7.54D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305288 0.000004777 -0.000423304 2 6 -0.000305573 -0.000005420 -0.000423655 3 6 -0.000142442 0.000010577 -0.000153661 4 6 0.000072538 -0.000008413 0.000149553 5 6 0.000072670 0.000008510 0.000149601 6 6 -0.000142083 -0.000010813 -0.000153451 7 6 -0.000448163 -0.000016256 -0.000650499 8 6 -0.000449099 0.000015394 -0.000651565 9 1 -0.000013907 0.000001267 -0.000017083 10 1 0.000023925 0.000001783 0.000029396 11 1 0.000023939 -0.000001756 0.000029399 12 1 -0.000013855 -0.000001287 -0.000017056 13 1 -0.000044452 -0.000003371 -0.000063693 14 1 -0.000044541 0.000003282 -0.000063803 15 16 0.000726029 -0.000004452 0.001303084 16 8 0.000960595 0.000003527 0.000810231 17 8 0.000107352 0.000002722 0.000268829 18 1 -0.000038763 -0.000001849 -0.000061097 19 1 -0.000038880 0.000001778 -0.000061228 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303084 RMS 0.000320471 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 35 Maximum DWI gradient std dev = 0.004474831 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 7.32988 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.793074 0.743748 -0.822899 2 6 0 -0.793342 -0.744717 -0.822240 3 6 0 -1.896020 -1.416530 -0.113283 4 6 0 -2.877085 -0.728641 0.501530 5 6 0 -2.876819 0.729593 0.500892 6 6 0 -1.895503 1.416585 -0.114525 7 6 0 0.160876 1.471164 -1.429110 8 6 0 0.160354 -1.473011 -1.427797 9 1 0 -1.880176 -2.506706 -0.115267 10 1 0 -3.694304 -1.228290 1.020230 11 1 0 -3.693853 1.229996 1.019157 12 1 0 -1.879256 2.506753 -0.117458 13 1 0 0.983055 1.048042 -1.989814 14 1 0 0.982693 -1.050669 -1.988851 15 16 0 1.974976 -0.000185 0.635458 16 8 0 1.569633 0.001696 1.979712 17 8 0 3.150090 0.000203 -0.136698 18 1 0 0.171825 2.551665 -1.428747 19 1 0 0.170916 -2.553513 -1.426478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488466 0.000000 3 C 2.527221 1.473041 0.000000 4 C 2.874916 2.468726 1.346728 0.000000 5 C 2.468727 2.874916 2.438242 1.458234 0.000000 6 C 1.473042 2.527221 2.833116 2.438241 1.346728 7 C 1.344116 2.487761 3.781667 4.218498 3.674565 8 C 2.487760 1.344116 2.441272 3.674565 4.218498 9 H 3.499712 2.187606 1.090292 2.129737 3.441886 10 H 3.962726 3.470464 2.134037 1.089287 2.184331 11 H 3.470464 3.962726 3.393925 2.184332 1.089287 12 H 2.187607 3.499713 3.923322 3.441887 2.129738 13 H 2.146839 2.780791 4.229013 4.925858 4.604742 14 H 2.780778 2.146832 3.455227 4.604735 4.925849 15 S 3.215951 3.216022 4.189421 4.908266 4.908217 16 O 3.740007 3.740551 4.289841 4.742543 4.742117 17 O 4.070906 4.071307 5.241270 6.104539 6.104274 18 H 2.136971 3.487913 4.664011 4.876702 4.041989 19 H 3.487910 2.136970 2.699895 4.041990 4.876703 6 7 8 9 10 6 C 0.000000 7 C 2.441272 0.000000 8 C 3.781666 2.944176 0.000000 9 H 3.923321 4.659992 2.637237 0.000000 10 H 3.393924 5.305538 4.572867 2.492942 0.000000 11 H 2.134036 4.572866 5.305539 4.305727 2.458287 12 H 1.090293 2.637236 4.659992 5.013460 4.305727 13 H 3.455232 1.081387 2.710795 4.934394 6.009970 14 H 4.229002 2.710782 1.081386 3.718384 5.564209 15 S 4.189310 3.117414 3.117546 4.659230 5.813521 16 O 4.288929 3.970391 3.971391 4.752073 5.490219 17 O 5.240672 3.573438 3.574328 5.620377 7.049356 18 H 2.699894 1.080556 4.024693 5.614539 5.935697 19 H 4.664010 4.024691 1.080554 2.434840 4.762618 11 12 13 14 15 11 H 0.000000 12 H 2.492942 0.000000 13 H 5.564214 3.718384 0.000000 14 H 6.009961 4.934382 2.098711 0.000000 15 S 5.813449 4.659048 2.995787 2.995853 0.000000 16 O 5.489596 4.750607 4.146812 4.147465 1.404039 17 O 7.048968 5.619386 3.037770 3.038489 1.406101 18 H 4.762615 2.434837 1.798269 3.734707 3.744894 19 H 5.935698 5.614538 3.734717 1.798273 3.745089 16 17 18 19 16 O 0.000000 17 O 2.641409 0.000000 18 H 4.480379 4.129094 0.000000 19 H 4.481923 4.130433 5.105179 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6117640 0.6150096 0.6142517 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.1554449514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000343 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110945864677E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.27D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.07D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=5.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.08D-07 Max=6.39D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.28D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.65D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.11D-09 Max=7.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288829 0.000004823 -0.000397627 2 6 -0.000289117 -0.000005446 -0.000397998 3 6 -0.000134348 0.000010204 -0.000144281 4 6 0.000064129 -0.000007806 0.000132340 5 6 0.000064262 0.000007886 0.000132396 6 6 -0.000133983 -0.000010431 -0.000144059 7 6 -0.000426813 -0.000014347 -0.000611889 8 6 -0.000427805 0.000013526 -0.000613015 9 1 -0.000012936 0.000001191 -0.000015696 10 1 0.000022042 0.000001683 0.000026474 11 1 0.000022055 -0.000001658 0.000026477 12 1 -0.000012884 -0.000001210 -0.000015671 13 1 -0.000042905 -0.000002754 -0.000060661 14 1 -0.000042998 0.000002669 -0.000060773 15 16 0.000698499 -0.000004757 0.001245216 16 8 0.000924638 0.000003659 0.000769693 17 8 0.000090835 0.000002831 0.000243214 18 1 -0.000036858 -0.000001573 -0.000057000 19 1 -0.000036983 0.000001508 -0.000057141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245216 RMS 0.000304854 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 35 Maximum DWI gradient std dev = 0.004508397 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 7.57424 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798489 0.743739 -0.830397 2 6 0 -0.798764 -0.744719 -0.829746 3 6 0 -1.898409 -1.416536 -0.116075 4 6 0 -2.876106 -0.728646 0.504069 5 6 0 -2.875837 0.729601 0.503431 6 6 0 -1.897886 1.416587 -0.117313 7 6 0 0.152865 1.470991 -1.440763 8 6 0 0.152324 -1.472855 -1.439473 9 1 0 -1.882985 -2.506712 -0.118787 10 1 0 -3.690716 -1.228276 1.026865 11 1 0 -3.690260 1.229989 1.025793 12 1 0 -1.882053 2.506755 -0.120972 13 1 0 0.973686 1.047221 -2.002930 14 1 0 0.973303 -1.049867 -2.001995 15 16 0 1.979954 -0.000221 0.644220 16 8 0 1.582738 0.001751 1.990932 17 8 0 3.151430 0.000245 -0.133426 18 1 0 0.163597 2.551448 -1.441501 19 1 0 0.162660 -2.553314 -1.439267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488458 0.000000 3 C 2.527226 1.473053 0.000000 4 C 2.874927 2.468738 1.346723 0.000000 5 C 2.468739 2.874928 2.438249 1.458247 0.000000 6 C 1.473054 2.527226 2.833123 2.438248 1.346722 7 C 1.344068 2.487632 3.781579 4.218464 3.674587 8 C 2.487630 1.344068 2.441324 3.674587 4.218465 9 H 3.499707 2.187605 1.090288 2.129732 3.441894 10 H 3.962731 3.470478 2.134038 1.089282 2.184328 11 H 3.470478 3.962732 3.393919 2.184329 1.089282 12 H 2.187606 3.499708 3.923328 3.441894 2.129733 13 H 2.146518 2.780106 4.228386 4.925408 4.604514 14 H 2.780092 2.146510 3.455123 4.604508 4.925398 15 S 3.232293 3.232356 4.198297 4.912389 4.912349 16 O 3.765725 3.766297 4.309222 4.756630 4.756187 17 O 4.079266 4.079689 5.244849 6.104824 6.104547 18 H 2.137024 3.487851 4.664068 4.876890 4.042283 19 H 3.487848 2.137023 2.700205 4.042284 4.876891 6 7 8 9 10 6 C 0.000000 7 C 2.441323 0.000000 8 C 3.781579 2.943847 0.000000 9 H 3.923327 4.659874 2.637338 0.000000 10 H 3.393918 5.305502 4.572920 2.492952 0.000000 11 H 2.134037 4.572919 5.305502 4.305722 2.458265 12 H 1.090289 2.637337 4.659874 5.013467 4.305722 13 H 3.455127 1.081369 2.709779 4.933660 6.009508 14 H 4.228374 2.709765 1.081368 3.718501 5.564072 15 S 4.198204 3.138452 3.138576 4.667651 5.814725 16 O 4.308271 3.997466 3.998527 4.770171 5.500155 17 O 5.244223 3.586589 3.587536 5.624089 7.047730 18 H 2.700203 1.080510 4.024319 5.614540 5.935897 19 H 4.664067 4.024317 1.080508 2.435261 4.762986 11 12 13 14 15 11 H 0.000000 12 H 2.492953 0.000000 13 H 5.564077 3.718501 0.000000 14 H 6.009498 4.933647 2.097089 0.000000 15 S 5.814666 4.667499 3.019456 3.019529 0.000000 16 O 5.499506 4.768643 4.173114 4.173820 1.404072 17 O 7.047324 5.623050 3.055122 3.055899 1.406090 18 H 4.762983 2.435258 1.798373 3.733531 3.763031 19 H 5.935898 5.614539 3.733541 1.798376 3.763211 16 17 18 19 16 O 0.000000 17 O 2.640775 0.000000 18 H 4.505165 4.140875 0.000000 19 H 4.506799 4.142298 5.104763 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6015234 0.6127764 0.6120125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8562722847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000348 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000077 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112304665205E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.78D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.04D-05 Max=9.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.04D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.26D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.62D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=8.05D-09 Max=7.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274274 0.000004864 -0.000374962 2 6 -0.000274577 -0.000005476 -0.000375351 3 6 -0.000127299 0.000009825 -0.000136198 4 6 0.000056661 -0.000007246 0.000117414 5 6 0.000056795 0.000007315 0.000117479 6 6 -0.000126938 -0.000010040 -0.000135965 7 6 -0.000407721 -0.000012839 -0.000577568 8 6 -0.000408761 0.000012061 -0.000578745 9 1 -0.000012093 0.000001120 -0.000014507 10 1 0.000020357 0.000001590 0.000023945 11 1 0.000020372 -0.000001567 0.000023949 12 1 -0.000012039 -0.000001138 -0.000014478 13 1 -0.000041503 -0.000002257 -0.000057843 14 1 -0.000041606 0.000002175 -0.000057964 15 16 0.000673794 -0.000005081 0.001193043 16 8 0.000892788 0.000003805 0.000733193 17 8 0.000076478 0.000002950 0.000221510 18 1 -0.000035152 -0.000001350 -0.000053405 19 1 -0.000035282 0.000001289 -0.000053550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001193043 RMS 0.000290976 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000020 at pt 37 Maximum DWI gradient std dev = 0.004542063 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 7.81861 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803899 0.743728 -0.837823 2 6 0 -0.804181 -0.744719 -0.837179 3 6 0 -1.900798 -1.416540 -0.118842 4 6 0 -2.875209 -0.728651 0.506442 5 6 0 -2.874937 0.729607 0.505806 6 6 0 -1.900267 1.416585 -0.120076 7 6 0 0.144835 1.470841 -1.452323 8 6 0 0.144273 -1.472721 -1.451058 9 1 0 -1.885754 -2.506715 -0.122208 10 1 0 -3.687258 -1.228262 1.033214 11 1 0 -3.686798 1.229982 1.032142 12 1 0 -1.884810 2.506753 -0.124385 13 1 0 0.964214 1.046485 -2.016115 14 1 0 0.963809 -1.049150 -2.015211 15 16 0 1.984989 -0.000262 0.653033 16 8 0 1.596020 0.001811 2.002180 17 8 0 3.152647 0.000291 -0.130312 18 1 0 0.155360 2.551256 -1.454060 19 1 0 0.154391 -2.553139 -1.451862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488447 0.000000 3 C 2.527227 1.473064 0.000000 4 C 2.874939 2.468751 1.346718 0.000000 5 C 2.468752 2.874939 2.438253 1.458258 0.000000 6 C 1.473065 2.527227 2.833125 2.438252 1.346718 7 C 1.344023 2.487517 3.781501 4.218434 3.674604 8 C 2.487515 1.344023 2.441366 3.674605 4.218435 9 H 3.499699 2.187604 1.090284 2.129726 3.441898 10 H 3.962737 3.470492 2.134039 1.089277 2.184325 11 H 3.470493 3.962737 3.393912 2.184326 1.089277 12 H 2.187606 3.499701 3.923329 3.441899 2.129727 13 H 2.146219 2.779483 4.227816 4.924994 4.604300 14 H 2.779468 2.146212 3.455019 4.604292 4.924984 15 S 3.248703 3.248757 4.207253 4.916662 4.916632 16 O 3.791526 3.792128 4.328763 4.771027 4.770564 17 O 4.087484 4.087932 5.248318 6.105068 6.104778 18 H 2.137073 3.487795 4.664117 4.877059 4.042546 19 H 3.487792 2.137072 2.700482 4.042547 4.877060 6 7 8 9 10 6 C 0.000000 7 C 2.441366 0.000000 8 C 3.781501 2.943562 0.000000 9 H 3.923328 4.659769 2.637422 0.000000 10 H 3.393911 5.305467 4.572964 2.492961 0.000000 11 H 2.134038 4.572963 5.305468 4.305716 2.458245 12 H 1.090285 2.637421 4.659769 5.013468 4.305716 13 H 3.455024 1.081352 2.708873 4.932994 6.009083 14 H 4.227803 2.708859 1.081350 3.718597 5.563937 15 S 4.207181 3.159563 3.159679 4.676105 5.816091 16 O 4.327769 4.024622 4.025750 4.788369 5.510445 17 O 5.247659 3.599606 3.600617 5.627666 7.046093 18 H 2.700480 1.080468 4.023993 5.614539 5.936076 19 H 4.664117 4.023991 1.080466 2.435637 4.763315 11 12 13 14 15 11 H 0.000000 12 H 2.492962 0.000000 13 H 5.563942 3.718597 0.000000 14 H 6.009072 4.932980 2.095636 0.000000 15 S 5.816046 4.675986 3.043355 3.043436 0.000000 16 O 5.509769 4.786773 4.199669 4.200433 1.404101 17 O 7.045668 5.626576 3.072460 3.073301 1.406077 18 H 4.763312 2.435633 1.798468 3.732480 3.781220 19 H 5.936077 5.614538 3.732491 1.798471 3.781382 16 17 18 19 16 O 0.000000 17 O 2.640192 0.000000 18 H 4.529986 4.152524 0.000000 19 H 4.531718 4.154038 5.104395 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5914634 0.6112669 0.6090182 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.5584945064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000353 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000076 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113600257227E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.24D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.00D-05 Max=9.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=2.13D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.93D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=6.01D-07 Max=6.35D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.24D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.59D-08 Max=3.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.99D-09 Max=7.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261400 0.000004893 -0.000354922 2 6 -0.000261711 -0.000005484 -0.000355338 3 6 -0.000121192 0.000009457 -0.000129230 4 6 0.000050118 -0.000006772 0.000104492 5 6 0.000050246 0.000006827 0.000104561 6 6 -0.000120816 -0.000009668 -0.000128986 7 6 -0.000390549 -0.000011651 -0.000546938 8 6 -0.000391641 0.000010911 -0.000548170 9 1 -0.000011366 0.000001058 -0.000013502 10 1 0.000018874 0.000001506 0.000021757 11 1 0.000018888 -0.000001484 0.000021760 12 1 -0.000011313 -0.000001075 -0.000013472 13 1 -0.000040224 -0.000001850 -0.000055224 14 1 -0.000040332 0.000001772 -0.000055347 15 16 0.000651334 -0.000005456 0.001145804 16 8 0.000864483 0.000003978 0.000700147 17 8 0.000063965 0.000003094 0.000203209 18 1 -0.000033614 -0.000001171 -0.000050225 19 1 -0.000033751 0.000001113 -0.000050377 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145804 RMS 0.000278585 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000016 at pt 39 Maximum DWI gradient std dev = 0.004590151 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.06297 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809305 0.743716 -0.845181 2 6 0 -0.809596 -0.744719 -0.844545 3 6 0 -1.903188 -1.416541 -0.121591 4 6 0 -2.874390 -0.728655 0.508661 5 6 0 -2.874114 0.729612 0.508026 6 6 0 -1.902649 1.416581 -0.122819 7 6 0 0.136789 1.470709 -1.463789 8 6 0 0.136205 -1.472606 -1.462551 9 1 0 -1.888492 -2.506715 -0.125544 10 1 0 -3.683921 -1.228249 1.039298 11 1 0 -3.683458 1.229976 1.038226 12 1 0 -1.887535 2.506747 -0.127713 13 1 0 0.954652 1.045823 -2.029349 14 1 0 0.954221 -1.048507 -2.028479 15 16 0 1.990076 -0.000307 0.661889 16 8 0 1.609477 0.001876 2.013450 17 8 0 3.153749 0.000342 -0.127340 18 1 0 0.147118 2.551084 -1.466431 19 1 0 0.146116 -2.552984 -1.464273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488435 0.000000 3 C 2.527226 1.473076 0.000000 4 C 2.874950 2.468765 1.346714 0.000000 5 C 2.468766 2.874950 2.438255 1.458267 0.000000 6 C 1.473076 2.527226 2.833122 2.438254 1.346713 7 C 1.343983 2.487414 3.781430 4.218407 3.674618 8 C 2.487412 1.343983 2.441402 3.674619 4.218408 9 H 3.499689 2.187604 1.090281 2.129720 3.441900 10 H 3.962742 3.470507 2.134040 1.089271 2.184321 11 H 3.470507 3.962743 3.393904 2.184322 1.089271 12 H 2.187605 3.499690 3.923324 3.441901 2.129721 13 H 2.145943 2.778915 4.227295 4.924615 4.604098 14 H 2.778900 2.145935 3.454918 4.604090 4.924604 15 S 3.265175 3.265219 4.216285 4.921076 4.921057 16 O 3.817408 3.818043 4.348462 4.785721 4.785237 17 O 4.095571 4.096046 5.251685 6.105275 6.104970 18 H 2.137119 3.487744 4.664161 4.877211 4.042782 19 H 3.487741 2.137117 2.700730 4.042784 4.877212 6 7 8 9 10 6 C 0.000000 7 C 2.441401 0.000000 8 C 3.781430 2.943315 0.000000 9 H 3.923323 4.659674 2.637493 0.000000 10 H 3.393903 5.305436 4.573000 2.492970 0.000000 11 H 2.134040 4.572998 5.305437 4.305708 2.458226 12 H 1.090282 2.637491 4.659675 5.013463 4.305708 13 H 3.454923 1.081336 2.708062 4.932390 6.008691 14 H 4.227281 2.708047 1.081334 3.718676 5.563805 15 S 4.216236 3.180734 3.180841 4.684594 5.817605 16 O 4.347421 4.051848 4.053050 4.806674 5.521074 17 O 5.250992 3.612495 3.613576 5.631121 7.044445 18 H 2.700729 1.080428 4.023707 5.614536 5.936237 19 H 4.664160 4.023704 1.080425 2.435973 4.763609 11 12 13 14 15 11 H 0.000000 12 H 2.492970 0.000000 13 H 5.563811 3.718675 0.000000 14 H 6.008679 4.932375 2.094331 0.000000 15 S 5.817578 4.684513 3.067451 3.067539 0.000000 16 O 5.520367 4.805003 4.226446 4.227275 1.404128 17 O 7.044000 5.629974 3.089773 3.090685 1.406064 18 H 4.763606 2.435969 1.798555 3.731537 3.799452 19 H 5.936238 5.614536 3.731549 1.798559 3.799594 16 17 18 19 16 O 0.000000 17 O 2.639651 0.000000 18 H 4.554836 4.164046 0.000000 19 H 4.556676 4.165660 5.104069 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5815870 0.6097263 0.6060251 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2622178271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000357 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000075 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114839434734E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.77D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.97D-05 Max=9.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.97D-07 Max=6.33D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=3.56D-08 Max=3.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.93D-09 Max=7.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249988 0.000004906 -0.000337147 2 6 -0.000250291 -0.000005472 -0.000337586 3 6 -0.000115871 0.000009106 -0.000123243 4 6 0.000044430 -0.000006334 0.000093320 5 6 0.000044564 0.000006378 0.000093392 6 6 -0.000115484 -0.000009311 -0.000122986 7 6 -0.000374977 -0.000010710 -0.000519441 8 6 -0.000376131 0.000010004 -0.000520727 9 1 -0.000010745 0.000001002 -0.000012648 10 1 0.000017574 0.000001429 0.000019857 11 1 0.000017586 -0.000001409 0.000019865 12 1 -0.000010690 -0.000001022 -0.000012618 13 1 -0.000039043 -0.000001519 -0.000052780 14 1 -0.000039155 0.000001446 -0.000052908 15 16 0.000630642 -0.000005851 0.001102778 16 8 0.000839137 0.000004164 0.000670037 17 8 0.000053020 0.000003249 0.000187789 18 1 -0.000032218 -0.000001026 -0.000047398 19 1 -0.000032360 0.000000971 -0.000047557 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102778 RMS 0.000267447 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000014 at pt 45 Maximum DWI gradient std dev = 0.004653767 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.30733 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814711 0.743704 -0.852476 2 6 0 -0.815009 -0.744717 -0.851850 3 6 0 -1.905583 -1.416540 -0.124327 4 6 0 -2.873642 -0.728658 0.510738 5 6 0 -2.873363 0.729617 0.510105 6 6 0 -1.905036 1.416576 -0.125550 7 6 0 0.128732 1.470593 -1.475161 8 6 0 0.128124 -1.472506 -1.473953 9 1 0 -1.891205 -2.506713 -0.128811 10 1 0 -3.680697 -1.228237 1.045138 11 1 0 -3.680229 1.229970 1.044067 12 1 0 -1.890234 2.506740 -0.130972 13 1 0 0.945012 1.045225 -2.042614 14 1 0 0.944553 -1.047928 -2.041780 15 16 0 1.995207 -0.000358 0.670783 16 8 0 1.623105 0.001948 2.024734 17 8 0 3.154743 0.000397 -0.124490 18 1 0 0.138877 2.550930 -1.478624 19 1 0 0.137837 -2.552847 -1.476510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488421 0.000000 3 C 2.527222 1.473087 0.000000 4 C 2.874960 2.468779 1.346710 0.000000 5 C 2.468780 2.874961 2.438256 1.458275 0.000000 6 C 1.473087 2.527223 2.833116 2.438255 1.346710 7 C 1.343945 2.487320 3.781365 4.218382 3.674629 8 C 2.487319 1.343946 2.441431 3.674630 4.218383 9 H 3.499677 2.187604 1.090277 2.129714 3.441900 10 H 3.962747 3.470521 2.134042 1.089266 2.184317 11 H 3.470522 3.962748 3.393896 2.184319 1.089266 12 H 2.187605 3.499678 3.923315 3.441901 2.129715 13 H 2.145686 2.778397 4.226819 4.924265 4.603909 14 H 2.778381 2.145678 3.454819 4.603900 4.924253 15 S 3.281704 3.281737 4.225391 4.925619 4.925612 16 O 3.843369 3.844040 4.368319 4.800698 4.800190 17 O 4.103538 4.104044 5.254960 6.105445 6.105123 18 H 2.137161 3.487697 4.664198 4.877348 4.042995 19 H 3.487694 2.137160 2.700955 4.042997 4.877349 6 7 8 9 10 6 C 0.000000 7 C 2.441430 0.000000 8 C 3.781365 2.943099 0.000000 9 H 3.923314 4.659588 2.637552 0.000000 10 H 3.393894 5.305407 4.573030 2.492977 0.000000 11 H 2.134042 4.573029 5.305408 4.305699 2.458208 12 H 1.090278 2.637550 4.659589 5.013453 4.305699 13 H 3.454824 1.081321 2.707333 4.931839 6.008330 14 H 4.226804 2.707318 1.081319 3.718740 5.563678 15 S 4.225369 3.201952 3.202048 4.693119 5.819254 16 O 4.367227 4.079134 4.080416 4.825092 5.532023 17 O 5.254229 3.625262 3.626419 5.634466 7.042784 18 H 2.700953 1.080390 4.023453 5.614532 5.936381 19 H 4.664198 4.023450 1.080388 2.436275 4.763875 11 12 13 14 15 11 H 0.000000 12 H 2.492977 0.000000 13 H 5.563684 3.718740 0.000000 14 H 6.008318 4.931823 2.093153 0.000000 15 S 5.819246 4.693081 3.091710 3.091807 0.000000 16 O 5.531283 4.823339 4.253417 4.254317 1.404155 17 O 7.042316 5.633257 3.107052 3.108041 1.406052 18 H 4.763871 2.436270 1.798635 3.730689 3.817719 19 H 5.936383 5.614532 3.730701 1.798639 3.817838 16 17 18 19 16 O 0.000000 17 O 2.639145 0.000000 18 H 4.579712 4.175445 0.000000 19 H 4.581671 4.177168 5.103777 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5718962 0.6081550 0.6030346 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9675431080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000360 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000074 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.116027888203E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.76D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.93D-05 Max=9.10D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.89D-06 Max=5.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.93D-07 Max=6.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=3.53D-08 Max=3.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.88D-09 Max=7.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239755 0.000004898 -0.000321277 2 6 -0.000240087 -0.000005462 -0.000321741 3 6 -0.000111215 0.000008789 -0.000118043 4 6 0.000039531 -0.000005980 0.000083613 5 6 0.000039658 0.000006016 0.000083693 6 6 -0.000110826 -0.000008985 -0.000117768 7 6 -0.000360750 -0.000009957 -0.000494572 8 6 -0.000361954 0.000009291 -0.000495917 9 1 -0.000010209 0.000000956 -0.000011927 10 1 0.000016435 0.000001363 0.000018206 11 1 0.000016446 -0.000001346 0.000018208 12 1 -0.000010154 -0.000000972 -0.000011894 13 1 -0.000037935 -0.000001254 -0.000050491 14 1 -0.000038053 0.000001184 -0.000050623 15 16 0.000611344 -0.000006289 0.001063342 16 8 0.000816191 0.000004376 0.000642359 17 8 0.000043355 0.000003424 0.000174734 18 1 -0.000030935 -0.000000910 -0.000044867 19 1 -0.000031087 0.000000858 -0.000045035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063342 RMS 0.000257348 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000013 at pt 43 Maximum DWI gradient std dev = 0.004739251 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.55169 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820117 0.743690 -0.859713 2 6 0 -0.820424 -0.744715 -0.859097 3 6 0 -1.907984 -1.416537 -0.127056 4 6 0 -2.872959 -0.728661 0.512685 5 6 0 -2.872677 0.729621 0.512054 6 6 0 -1.907429 1.416568 -0.128272 7 6 0 0.120668 1.470489 -1.486439 8 6 0 0.120032 -1.472419 -1.485265 9 1 0 -1.893901 -2.506708 -0.132023 10 1 0 -3.677573 -1.228226 1.050756 11 1 0 -3.677101 1.229965 1.049685 12 1 0 -1.892915 2.506731 -0.134174 13 1 0 0.935306 1.044681 -2.055892 14 1 0 0.934817 -1.047403 -2.055097 15 16 0 2.000378 -0.000415 0.679707 16 8 0 1.636898 0.002026 2.036027 17 8 0 3.155634 0.000458 -0.121749 18 1 0 0.130640 2.550790 -1.490646 19 1 0 0.129560 -2.552724 -1.488581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488405 0.000000 3 C 2.527216 1.473097 0.000000 4 C 2.874971 2.468794 1.346707 0.000000 5 C 2.468795 2.874972 2.438255 1.458282 0.000000 6 C 1.473098 2.527217 2.833105 2.438254 1.346706 7 C 1.343911 2.487235 3.781305 4.218360 3.674639 8 C 2.487234 1.343911 2.441456 3.674640 4.218361 9 H 3.499662 2.187604 1.090274 2.129708 3.441899 10 H 3.962752 3.470536 2.134045 1.089261 2.184313 11 H 3.470537 3.962753 3.393887 2.184314 1.089261 12 H 2.187605 3.499664 3.923303 3.441899 2.129709 13 H 2.145448 2.777921 4.226382 4.923943 4.603731 14 H 2.777904 2.145439 3.454724 4.603722 4.923930 15 S 3.298287 3.298306 4.234568 4.930279 4.930286 16 O 3.869405 3.870116 4.388330 4.815941 4.815408 17 O 4.111396 4.111934 5.258149 6.105576 6.105237 18 H 2.137200 3.487653 4.664231 4.877473 4.043189 19 H 3.487650 2.137199 2.701159 4.043191 4.877474 6 7 8 9 10 6 C 0.000000 7 C 2.441454 0.000000 8 C 3.781305 2.942908 0.000000 9 H 3.923302 4.659510 2.637603 0.000000 10 H 3.393885 5.305380 4.573056 2.492984 0.000000 11 H 2.134044 4.573054 5.305381 4.305690 2.458191 12 H 1.090275 2.637600 4.659510 5.013440 4.305690 13 H 3.454730 1.081306 2.706673 4.931334 6.007996 14 H 4.226366 2.706657 1.081305 3.718794 5.563556 15 S 4.234574 3.223206 3.223290 4.701683 5.821024 16 O 4.387183 4.106471 4.107841 4.843628 5.543273 17 O 5.257377 3.637910 3.639151 5.637712 7.041104 18 H 2.701156 1.080355 4.023226 5.614527 5.936512 19 H 4.664230 4.023223 1.080352 2.436547 4.764115 11 12 13 14 15 11 H 0.000000 12 H 2.492984 0.000000 13 H 5.563563 3.718793 0.000000 14 H 6.007983 4.931317 2.092085 0.000000 15 S 5.821038 4.701692 3.116104 3.116209 0.000000 16 O 5.542499 4.841787 4.280556 4.281532 1.404181 17 O 7.040611 5.636435 3.124286 3.125361 1.406041 18 H 4.764111 2.436542 1.798708 3.729919 3.836013 19 H 5.936514 5.614526 3.729932 1.798713 3.836106 16 17 18 19 16 O 0.000000 17 O 2.638666 0.000000 18 H 4.604610 4.186724 0.000000 19 H 4.606699 4.188566 5.103514 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5623917 0.6065539 0.6000480 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6745686669 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000363 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000072 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117170285944E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.19D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.90D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=2.12D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.90D-07 Max=6.29D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.19D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.49D-08 Max=3.16D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.83D-09 Max=7.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000230529 0.000004878 -0.000306973 2 6 -0.000230866 -0.000005428 -0.000307461 3 6 -0.000107087 0.000008499 -0.000113504 4 6 0.000035303 -0.000005663 0.000075147 5 6 0.000035430 0.000005691 0.000075234 6 6 -0.000106691 -0.000008689 -0.000113210 7 6 -0.000347590 -0.000009358 -0.000471878 8 6 -0.000348853 0.000008725 -0.000473284 9 1 -0.000009743 0.000000916 -0.000011311 10 1 0.000015439 0.000001304 0.000016754 11 1 0.000015451 -0.000001288 0.000016759 12 1 -0.000009687 -0.000000931 -0.000011276 13 1 -0.000036882 -0.000001039 -0.000048335 14 1 -0.000037009 0.000000970 -0.000048474 15 16 0.000593101 -0.000006749 0.001026867 16 8 0.000795144 0.000004601 0.000616682 17 8 0.000034720 0.000003608 0.000163598 18 1 -0.000029748 -0.000000814 -0.000042579 19 1 -0.000029904 0.000000767 -0.000042753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026867 RMS 0.000248092 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000011 at pt 45 Maximum DWI gradient std dev = 0.004845044 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 8.79605 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825525 0.743675 -0.866899 2 6 0 -0.825842 -0.744711 -0.866294 3 6 0 -1.910395 -1.416533 -0.129783 4 6 0 -2.872336 -0.728663 0.514512 5 6 0 -2.872050 0.729625 0.513883 6 6 0 -1.909830 1.416559 -0.130992 7 6 0 0.112599 1.470395 -1.497625 8 6 0 0.111935 -1.472341 -1.496486 9 1 0 -1.896585 -2.506703 -0.135192 10 1 0 -3.674539 -1.228215 1.056172 11 1 0 -3.674063 1.229960 1.055102 12 1 0 -1.895583 2.506720 -0.137332 13 1 0 0.925544 1.044184 -2.069167 14 1 0 0.925022 -1.046925 -2.068415 15 16 0 2.005581 -0.000478 0.688658 16 8 0 1.650855 0.002112 2.047321 17 8 0 3.156426 0.000525 -0.119102 18 1 0 0.122412 2.550661 -1.502508 19 1 0 0.121288 -2.552612 -1.500494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488387 0.000000 3 C 2.527209 1.473108 0.000000 4 C 2.874981 2.468809 1.346704 0.000000 5 C 2.468810 2.874982 2.438254 1.458288 0.000000 6 C 1.473109 2.527209 2.833093 2.438252 1.346704 7 C 1.343880 2.487156 3.781250 4.218340 3.674648 8 C 2.487155 1.343880 2.441477 3.674648 4.218341 9 H 3.499646 2.187604 1.090270 2.129702 3.441896 10 H 3.962756 3.470551 2.134047 1.089256 2.184308 11 H 3.470551 3.962757 3.393877 2.184310 1.089255 12 H 2.187606 3.499648 3.923288 3.441896 2.129703 13 H 2.145226 2.777482 4.225978 4.923645 4.603566 14 H 2.777464 2.145217 3.454633 4.603556 4.923632 15 S 3.314918 3.314923 4.243810 4.935043 4.935067 16 O 3.895517 3.896271 4.408496 4.831437 4.830878 17 O 4.119151 4.119725 5.261259 6.105666 6.105308 18 H 2.137237 3.487612 4.664259 4.877587 4.043366 19 H 3.487608 2.137235 2.701344 4.043368 4.877589 6 7 8 9 10 6 C 0.000000 7 C 2.441475 0.000000 8 C 3.781250 2.942736 0.000000 9 H 3.923287 4.659436 2.637646 0.000000 10 H 3.393875 5.305355 4.573078 2.492990 0.000000 11 H 2.134047 4.573077 5.305357 4.305680 2.458176 12 H 1.090272 2.637643 4.659437 5.013423 4.305680 13 H 3.454639 1.081293 2.706072 4.930869 6.007688 14 H 4.225961 2.706055 1.081292 3.718839 5.563441 15 S 4.243850 3.244485 3.244555 4.710285 5.822900 16 O 4.407288 4.133852 4.135319 4.862288 5.554809 17 O 5.260441 3.650442 3.651774 5.640866 7.039400 18 H 2.701342 1.080322 4.023021 5.614520 5.936631 19 H 4.664258 4.023017 1.080319 2.436795 4.764334 11 12 13 14 15 11 H 0.000000 12 H 2.492991 0.000000 13 H 5.563448 3.718838 0.000000 14 H 6.007674 4.930851 2.091110 0.000000 15 S 5.822938 4.710349 3.140605 3.140719 0.000000 16 O 5.553995 4.860349 4.307838 4.308898 1.404209 17 O 7.038881 5.639516 3.141466 3.142633 1.406031 18 H 4.764330 2.436789 1.798777 3.729218 3.854328 19 H 5.936633 5.614519 3.729231 1.798781 3.854392 16 17 18 19 16 O 0.000000 17 O 2.638207 0.000000 18 H 4.629528 4.197886 0.000000 19 H 4.631758 4.199859 5.103274 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5530737 0.6049240 0.5970664 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3833853663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000366 0.000000 -0.000499 Rot= 1.000000 0.000000 -0.000071 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118270392181E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.40D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.75D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.86D-05 Max=9.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=5.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.86D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.17D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.46D-08 Max=3.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.77D-09 Max=7.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222063 0.000004859 -0.000293921 2 6 -0.000222408 -0.000005393 -0.000294435 3 6 -0.000103395 0.000008231 -0.000109470 4 6 0.000031670 -0.000005402 0.000067692 5 6 0.000031798 0.000005421 0.000067785 6 6 -0.000102988 -0.000008416 -0.000109159 7 6 -0.000335287 -0.000008876 -0.000450958 8 6 -0.000336610 0.000008275 -0.000452425 9 1 -0.000009339 0.000000881 -0.000010783 10 1 0.000014562 0.000001252 0.000015466 11 1 0.000014573 -0.000001238 0.000015472 12 1 -0.000009281 -0.000000897 -0.000010746 13 1 -0.000035862 -0.000000861 -0.000046286 14 1 -0.000035996 0.000000798 -0.000046430 15 16 0.000575627 -0.000007247 0.000992805 16 8 0.000775556 0.000004849 0.000592586 17 8 0.000026882 0.000003809 0.000153985 18 1 -0.000028637 -0.000000740 -0.000040497 19 1 -0.000028803 0.000000695 -0.000040680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992805 RMS 0.000239507 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000009 at pt 45 Maximum DWI gradient std dev = 0.004973338 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.04042 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830936 0.743660 -0.874036 2 6 0 -0.831264 -0.744707 -0.873443 3 6 0 -1.912816 -1.416528 -0.132513 4 6 0 -2.871766 -0.728665 0.516229 5 6 0 -2.871477 0.729628 0.515601 6 6 0 -1.912241 1.416549 -0.133713 7 6 0 0.104529 1.470308 -1.508720 8 6 0 0.103833 -1.472271 -1.507620 9 1 0 -1.899262 -2.506696 -0.138330 10 1 0 -3.671586 -1.228205 1.061403 11 1 0 -3.671105 1.229956 1.060333 12 1 0 -1.898244 2.506708 -0.140459 13 1 0 0.915738 1.043727 -2.082425 14 1 0 0.915179 -1.046487 -2.081719 15 16 0 2.010812 -0.000549 0.697633 16 8 0 1.664971 0.002205 2.058614 17 8 0 3.157121 0.000598 -0.116539 18 1 0 0.114195 2.550543 -1.514216 19 1 0 0.113024 -2.552510 -1.512259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488368 0.000000 3 C 2.527199 1.473118 0.000000 4 C 2.874990 2.468824 1.346702 0.000000 5 C 2.468825 2.874991 2.438251 1.458293 0.000000 6 C 1.473119 2.527200 2.833078 2.438249 1.346701 7 C 1.343851 2.487083 3.781197 4.218321 3.674656 8 C 2.487081 1.343851 2.441495 3.674657 4.218323 9 H 3.499628 2.187604 1.090267 2.129696 3.441892 10 H 3.962760 3.470566 2.134050 1.089250 2.184304 11 H 3.470566 3.962762 3.393868 2.184305 1.089250 12 H 2.187606 3.499630 3.923271 3.441892 2.129697 13 H 2.145020 2.777076 4.225604 4.923368 4.603411 14 H 2.777056 2.145009 3.454547 4.603400 4.923354 15 S 3.331594 3.331583 4.253116 4.939901 4.939943 16 O 3.921702 3.922503 4.428815 4.847175 4.846585 17 O 4.126808 4.127421 5.264292 6.105710 6.105332 18 H 2.137271 3.487572 4.664282 4.877692 4.043529 19 H 3.487568 2.137269 2.701515 4.043531 4.877694 6 7 8 9 10 6 C 0.000000 7 C 2.441494 0.000000 8 C 3.781198 2.942580 0.000000 9 H 3.923270 4.659368 2.637684 0.000000 10 H 3.393866 5.305332 4.573099 2.492997 0.000000 11 H 2.134050 4.573097 5.305334 4.305669 2.458161 12 H 1.090269 2.637681 4.659368 5.013404 4.305669 13 H 3.454553 1.081281 2.705519 4.930439 6.007401 14 H 4.225586 2.705502 1.081279 3.718877 5.563331 15 S 4.253192 3.265781 3.265834 4.718928 5.824870 16 O 4.427540 4.161271 4.162842 4.881077 5.566613 17 O 5.263425 3.662859 3.664289 5.643936 7.037666 18 H 2.701513 1.080291 4.022832 5.614511 5.936740 19 H 4.664281 4.022829 1.080288 2.437022 4.764535 11 12 13 14 15 11 H 0.000000 12 H 2.492997 0.000000 13 H 5.563338 3.718876 0.000000 14 H 6.007386 4.930419 2.090214 0.000000 15 S 5.824935 4.719052 3.165188 3.165311 0.000000 16 O 5.565757 4.879032 4.335242 4.336393 1.404238 17 O 7.037117 5.642506 3.158580 3.159846 1.406023 18 H 4.764530 2.437015 1.798840 3.728573 3.872660 19 H 5.936743 5.614510 3.728587 1.798845 3.872690 16 17 18 19 16 O 0.000000 17 O 2.637765 0.000000 18 H 4.654465 4.208933 0.000000 19 H 4.656850 4.211048 5.103053 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5439416 0.6032665 0.5940912 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.0940798653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000369 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000070 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119331169165E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.15D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.83D-05 Max=8.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=5.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.82D-07 Max=6.24D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.14D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.42D-08 Max=3.06D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.72D-09 Max=7.07D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214205 0.000004805 -0.000281869 2 6 -0.000214563 -0.000005333 -0.000282408 3 6 -0.000100028 0.000007990 -0.000105846 4 6 0.000028522 -0.000005176 0.000061070 5 6 0.000028649 0.000005188 0.000061169 6 6 -0.000099612 -0.000008170 -0.000105512 7 6 -0.000323603 -0.000008474 -0.000431433 8 6 -0.000324993 0.000007909 -0.000432974 9 1 -0.000008974 0.000000852 -0.000010321 10 1 0.000013786 0.000001209 0.000014315 11 1 0.000013797 -0.000001196 0.000014322 12 1 -0.000008915 -0.000000865 -0.000010281 13 1 -0.000034865 -0.000000718 -0.000044334 14 1 -0.000035006 0.000000657 -0.000044481 15 16 0.000558686 -0.000007776 0.000960650 16 8 0.000757035 0.000005117 0.000569723 17 8 0.000019638 0.000004023 0.000145551 18 1 -0.000027589 -0.000000678 -0.000038575 19 1 -0.000027761 0.000000637 -0.000038767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960650 RMS 0.000231442 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 47 Maximum DWI gradient std dev = 0.005123196 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.28478 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836351 0.743645 -0.881130 2 6 0 -0.836691 -0.744703 -0.880550 3 6 0 -1.915249 -1.416523 -0.135248 4 6 0 -2.871244 -0.728667 0.517843 5 6 0 -2.870951 0.729630 0.517218 6 6 0 -1.914663 1.416539 -0.136440 7 6 0 0.096461 1.470228 -1.519723 8 6 0 0.095731 -1.472207 -1.518665 9 1 0 -1.901937 -2.506688 -0.141448 10 1 0 -3.668705 -1.228195 1.066463 11 1 0 -3.668219 1.229951 1.065394 12 1 0 -1.900901 2.506695 -0.143562 13 1 0 0.905897 1.043303 -2.095652 14 1 0 0.905298 -1.046081 -2.094996 15 16 0 2.016065 -0.000627 0.706628 16 8 0 1.679246 0.002308 2.069901 17 8 0 3.157719 0.000678 -0.114050 18 1 0 0.105993 2.550431 -1.525778 19 1 0 0.104771 -2.552416 -1.523883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488347 0.000000 3 C 2.527189 1.473127 0.000000 4 C 2.874999 2.468839 1.346700 0.000000 5 C 2.468840 2.875000 2.438248 1.458297 0.000000 6 C 1.473128 2.527190 2.833062 2.438246 1.346700 7 C 1.343824 2.487013 3.781148 4.218304 3.674663 8 C 2.487011 1.343824 2.441512 3.674664 4.218307 9 H 3.499610 2.187605 1.090264 2.129690 3.441887 10 H 3.962764 3.470580 2.134054 1.089245 2.184298 11 H 3.470581 3.962765 3.393858 2.184300 1.089245 12 H 2.187606 3.499612 3.923253 3.441888 2.129692 13 H 2.144827 2.776697 4.225255 4.923111 4.603266 14 H 2.776676 2.144816 3.454464 4.603255 4.923096 15 S 3.348311 3.348283 4.262481 4.944843 4.944904 16 O 3.947960 3.948813 4.449287 4.863144 4.862522 17 O 4.134368 4.135024 5.267249 6.105705 6.105304 18 H 2.137303 3.487532 4.664303 4.877788 4.043680 19 H 3.487528 2.137301 2.701673 4.043683 4.877791 6 7 8 9 10 6 C 0.000000 7 C 2.441511 0.000000 8 C 3.781148 2.942435 0.000000 9 H 3.923251 4.659303 2.637718 0.000000 10 H 3.393856 5.305310 4.573118 2.493003 0.000000 11 H 2.134053 4.573115 5.305313 4.305658 2.458146 12 H 1.090266 2.637715 4.659303 5.013384 4.305658 13 H 3.454471 1.081270 2.705008 4.930038 6.007133 14 H 4.225236 2.704990 1.081268 3.718910 5.563227 15 S 4.262598 3.287085 3.287120 4.727612 5.826921 16 O 4.447940 4.188723 4.190408 4.899999 5.578674 17 O 5.266329 3.675159 3.676697 5.646924 7.035894 18 H 2.701671 1.080263 4.022658 5.614500 5.936841 19 H 4.664302 4.022654 1.080259 2.437231 4.764722 11 12 13 14 15 11 H 0.000000 12 H 2.493003 0.000000 13 H 5.563235 3.718909 0.000000 14 H 6.007117 4.930017 2.089384 0.000000 15 S 5.827017 4.727802 3.189833 3.189965 0.000000 16 O 5.577771 4.897839 4.362748 4.363999 1.404268 17 O 7.035314 5.645408 3.175613 3.176988 1.406019 18 H 4.764716 2.437224 1.798899 3.727976 3.891004 19 H 5.936843 5.614500 3.727990 1.798904 3.890996 16 17 18 19 16 O 0.000000 17 O 2.637334 0.000000 18 H 4.679420 4.219863 0.000000 19 H 4.681973 4.222133 5.102847 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5349948 0.6015824 0.5911235 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.8067333849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000371 0.000000 -0.000498 Rot= 1.000000 0.000000 -0.000069 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120354883952E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.74D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.80D-05 Max=8.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.82D-06 Max=5.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.78D-07 Max=6.21D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.11D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=3.38D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.67D-09 Max=7.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206777 0.000004760 -0.000270575 2 6 -0.000207148 -0.000005279 -0.000271148 3 6 -0.000096908 0.000007772 -0.000102526 4 6 0.000025776 -0.000004980 0.000055121 5 6 0.000025905 0.000004984 0.000055234 6 6 -0.000096479 -0.000007943 -0.000102173 7 6 -0.000312386 -0.000008140 -0.000413001 8 6 -0.000313842 0.000007608 -0.000414609 9 1 -0.000008648 0.000000825 -0.000009912 10 1 0.000013090 0.000001167 0.000013269 11 1 0.000013100 -0.000001156 0.000013276 12 1 -0.000008587 -0.000000839 -0.000009869 13 1 -0.000033872 -0.000000598 -0.000042451 14 1 -0.000034020 0.000000540 -0.000042604 15 16 0.000542069 -0.000008347 0.000929954 16 8 0.000739252 0.000005412 0.000547786 17 8 0.000012823 0.000004253 0.000138005 18 1 -0.000026584 -0.000000630 -0.000036787 19 1 -0.000026765 0.000000591 -0.000036988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000929954 RMS 0.000223765 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000006 at pt 47 Maximum DWI gradient std dev = 0.005295204 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.52914 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841769 0.743628 -0.888182 2 6 0 -0.842122 -0.744697 -0.887616 3 6 0 -1.917694 -1.416516 -0.137994 4 6 0 -2.870767 -0.728668 0.519360 5 6 0 -2.870470 0.729632 0.518738 6 6 0 -1.917097 1.416528 -0.139176 7 6 0 0.088400 1.470152 -1.530635 8 6 0 0.087632 -1.472147 -1.529623 9 1 0 -1.904614 -2.506680 -0.144552 10 1 0 -3.665889 -1.228185 1.071364 11 1 0 -3.665399 1.229947 1.070296 12 1 0 -1.903559 2.506682 -0.146652 13 1 0 0.896031 1.042907 -2.108835 14 1 0 0.895390 -1.045704 -2.108234 15 16 0 2.021336 -0.000714 0.715641 16 8 0 1.693679 0.002420 2.081179 17 8 0 3.158218 0.000766 -0.111631 18 1 0 0.097809 2.550326 -1.537201 19 1 0 0.096531 -2.552327 -1.535373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488326 0.000000 3 C 2.527177 1.473136 0.000000 4 C 2.875007 2.468854 1.346699 0.000000 5 C 2.468855 2.875009 2.438244 1.458301 0.000000 6 C 1.473137 2.527178 2.833044 2.438242 1.346698 7 C 1.343799 2.486946 3.781100 4.218289 3.674671 8 C 2.486945 1.343800 2.441528 3.674672 4.218291 9 H 3.499589 2.187605 1.090262 2.129685 3.441881 10 H 3.962767 3.470594 2.134057 1.089240 2.184293 11 H 3.470595 3.962768 3.393848 2.184295 1.089240 12 H 2.187606 3.499592 3.923233 3.441882 2.129686 13 H 2.144647 2.776342 4.224929 4.922870 4.603130 14 H 2.776321 2.144635 3.454387 4.603118 4.922854 15 S 3.365066 3.365017 4.271902 4.949860 4.949944 16 O 3.974292 3.975200 4.469913 4.879338 4.878679 17 O 4.141832 4.142534 5.270130 6.105644 6.105218 18 H 2.137333 3.487494 4.664319 4.877878 4.043821 19 H 3.487489 2.137331 2.701821 4.043824 4.877881 6 7 8 9 10 6 C 0.000000 7 C 2.441526 0.000000 8 C 3.781100 2.942299 0.000000 9 H 3.923231 4.659240 2.637749 0.000000 10 H 3.393845 5.305290 4.573136 2.493008 0.000000 11 H 2.134056 4.573133 5.305293 4.305648 2.458133 12 H 1.090264 2.637746 4.659241 5.013362 4.305647 13 H 3.454393 1.081259 2.704532 4.929663 6.006882 14 H 4.224908 2.704512 1.081257 3.718940 5.563129 15 S 4.272065 3.308391 3.308404 4.736336 5.829044 16 O 4.468487 4.216202 4.218012 4.919062 5.590982 17 O 5.269152 3.687337 3.688993 5.649835 7.034076 18 H 2.701818 1.080235 4.022493 5.614488 5.936934 19 H 4.664318 4.022490 1.080232 2.437426 4.764896 11 12 13 14 15 11 H 0.000000 12 H 2.493009 0.000000 13 H 5.563137 3.718938 0.000000 14 H 6.006865 4.929641 2.088611 0.000000 15 S 5.829173 4.736601 3.214518 3.214659 0.000000 16 O 5.590028 4.916775 4.390339 4.391698 1.404302 17 O 7.033462 5.648224 3.192550 3.194044 1.406016 18 H 4.764890 2.437418 1.798954 3.727418 3.909356 19 H 5.936937 5.614488 3.727434 1.798960 3.909305 16 17 18 19 16 O 0.000000 17 O 2.636910 0.000000 18 H 4.704392 4.230675 0.000000 19 H 4.707129 4.233114 5.102654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5262323 0.5998727 0.5881643 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.5214231950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000372 0.000000 -0.000497 Rot= 1.000000 0.000000 -0.000068 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121343212801E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.73D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.76D-05 Max=8.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.80D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.73D-07 Max=6.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.08D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.34D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.62D-09 Max=6.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199666 0.000004704 -0.000259863 2 6 -0.000200054 -0.000005215 -0.000260465 3 6 -0.000093946 0.000007569 -0.000099400 4 6 0.000023349 -0.000004832 0.000049698 5 6 0.000023482 0.000004827 0.000049827 6 6 -0.000093510 -0.000007735 -0.000099025 7 6 -0.000301463 -0.000007852 -0.000395385 8 6 -0.000302991 0.000007352 -0.000397067 9 1 -0.000008352 0.000000803 -0.000009553 10 1 0.000012452 0.000001132 0.000012302 11 1 0.000012463 -0.000001120 0.000012310 12 1 -0.000008288 -0.000000814 -0.000009503 13 1 -0.000032879 -0.000000502 -0.000040633 14 1 -0.000033036 0.000000445 -0.000040792 15 16 0.000525616 -0.000008954 0.000900335 16 8 0.000721934 0.000005723 0.000526508 17 8 0.000006288 0.000004504 0.000131107 18 1 -0.000025603 -0.000000590 -0.000035095 19 1 -0.000025796 0.000000555 -0.000035306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900335 RMS 0.000216367 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 47 Maximum DWI gradient std dev = 0.005495700 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 9.77351 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847191 0.743611 -0.895196 2 6 0 -0.847558 -0.744691 -0.894646 3 6 0 -1.920153 -1.416510 -0.140752 4 6 0 -2.870331 -0.728670 0.520786 5 6 0 -2.870029 0.729634 0.520167 6 6 0 -1.919543 1.416516 -0.141924 7 6 0 0.080347 1.470079 -1.541456 8 6 0 0.079539 -1.472090 -1.540493 9 1 0 -1.907296 -2.506671 -0.147652 10 1 0 -3.663133 -1.228176 1.076115 11 1 0 -3.662637 1.229943 1.075050 12 1 0 -1.906221 2.506668 -0.149735 13 1 0 0.886149 1.042534 -2.121963 14 1 0 0.885462 -1.045350 -2.121421 15 16 0 2.026621 -0.000811 0.724673 16 8 0 1.708270 0.002543 2.092447 17 8 0 3.158614 0.000862 -0.109277 18 1 0 0.089646 2.550226 -1.548488 19 1 0 0.088307 -2.552242 -1.546734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488303 0.000000 3 C 2.527164 1.473145 0.000000 4 C 2.875015 2.468869 1.346698 0.000000 5 C 2.468870 2.875017 2.438240 1.458304 0.000000 6 C 1.473146 2.527165 2.833026 2.438237 1.346697 7 C 1.343776 2.486882 3.781054 4.218274 3.674679 8 C 2.486880 1.343777 2.441543 3.674681 4.218277 9 H 3.499568 2.187605 1.090259 2.129679 3.441876 10 H 3.962769 3.470608 2.134061 1.089235 2.184288 11 H 3.470608 3.962771 3.393838 2.184290 1.089235 12 H 2.187607 3.499571 3.923212 3.441876 2.129681 13 H 2.144477 2.776009 4.224622 4.922644 4.603003 14 H 2.775986 2.144465 3.454313 4.602990 4.922628 15 S 3.381854 3.381782 4.281377 4.954945 4.955053 16 O 4.000697 4.001667 4.490695 4.895751 4.895053 17 O 4.149196 4.149948 5.272932 6.105520 6.105067 18 H 2.137361 3.487455 4.664334 4.877962 4.043954 19 H 3.487451 2.137359 2.701959 4.043958 4.877965 6 7 8 9 10 6 C 0.000000 7 C 2.441541 0.000000 8 C 3.781055 2.942170 0.000000 9 H 3.923210 4.659180 2.637779 0.000000 10 H 3.393835 5.305271 4.573153 2.493014 0.000000 11 H 2.134060 4.573150 5.305274 4.305637 2.458119 12 H 1.090261 2.637775 4.659181 5.013339 4.305636 13 H 3.454320 1.081249 2.704083 4.929310 6.006646 14 H 4.224600 2.704062 1.081247 3.718967 5.563036 15 S 4.281590 3.329691 3.329680 4.745101 5.831229 16 O 4.489182 4.243707 4.245652 4.938271 5.603532 17 O 5.271890 3.699387 3.701172 5.652667 7.032206 18 H 2.701956 1.080210 4.022337 5.614475 5.937021 19 H 4.664332 4.022333 1.080206 2.437609 4.765059 11 12 13 14 15 11 H 0.000000 12 H 2.493015 0.000000 13 H 5.563045 3.718965 0.000000 14 H 6.006628 4.929286 2.087885 0.000000 15 S 5.831396 4.745449 3.239226 3.239376 0.000000 16 O 5.602522 4.935845 4.417999 4.419476 1.404337 17 O 7.031553 5.650952 3.209374 3.210997 1.406017 18 H 4.765053 2.437600 1.799006 3.726894 3.927712 19 H 5.937025 5.614474 3.726911 1.799012 3.927614 16 17 18 19 16 O 0.000000 17 O 2.636492 0.000000 18 H 4.729380 4.241362 0.000000 19 H 4.732319 4.243985 5.102469 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5176533 0.5981385 0.5852147 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.2382229975 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000374 0.000000 -0.000496 Rot= 1.000000 0.000000 -0.000067 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122297340722E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.73D-05 Max=8.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.78D-06 Max=5.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.69D-07 Max=6.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.05D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.29D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.56D-09 Max=6.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192729 0.000004643 -0.000249522 2 6 -0.000193131 -0.000005147 -0.000250162 3 6 -0.000091135 0.000007377 -0.000096477 4 6 0.000021177 -0.000004682 0.000044718 5 6 0.000021311 0.000004670 0.000044856 6 6 -0.000090677 -0.000007537 -0.000096072 7 6 -0.000290721 -0.000007600 -0.000378389 8 6 -0.000292328 0.000007133 -0.000380150 9 1 -0.000008068 0.000000782 -0.000009210 10 1 0.000011864 0.000001099 0.000011405 11 1 0.000011875 -0.000001090 0.000011414 12 1 -0.000008003 -0.000000793 -0.000009160 13 1 -0.000031870 -0.000000416 -0.000038850 14 1 -0.000032036 0.000000364 -0.000039017 15 16 0.000509206 -0.000009583 0.000871470 16 8 0.000704867 0.000006052 0.000505630 17 8 -0.000000102 0.000004761 0.000124703 18 1 -0.000024650 -0.000000557 -0.000033483 19 1 -0.000024849 0.000000526 -0.000033703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871470 RMS 0.000209159 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 47 Maximum DWI gradient std dev = 0.005721872 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.01787 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852616 0.743594 -0.902172 2 6 0 -0.852997 -0.744685 -0.901638 3 6 0 -1.922626 -1.416503 -0.143526 4 6 0 -2.869933 -0.728671 0.522123 5 6 0 -2.869627 0.729635 0.521508 6 6 0 -1.922003 1.416504 -0.144685 7 6 0 0.072307 1.470009 -1.552185 8 6 0 0.071455 -1.472036 -1.551275 9 1 0 -1.909986 -2.506662 -0.150753 10 1 0 -3.660433 -1.228167 1.080724 11 1 0 -3.659933 1.229939 1.079660 12 1 0 -1.908890 2.506653 -0.152817 13 1 0 0.876262 1.042182 -2.135024 14 1 0 0.875524 -1.045016 -2.134545 15 16 0 2.031916 -0.000918 0.733722 16 8 0 1.723023 0.002679 2.103701 17 8 0 3.158902 0.000968 -0.106988 18 1 0 0.081507 2.550130 -1.559645 19 1 0 0.080102 -2.552162 -1.557970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488279 0.000000 3 C 2.527149 1.473153 0.000000 4 C 2.875021 2.468883 1.346697 0.000000 5 C 2.468884 2.875024 2.438235 1.458306 0.000000 6 C 1.473154 2.527151 2.833007 2.438233 1.346697 7 C 1.343755 2.486819 3.781009 4.218261 3.674687 8 C 2.486817 1.343756 2.441558 3.674689 4.218264 9 H 3.499546 2.187605 1.090256 2.129675 3.441869 10 H 3.962771 3.470621 2.134064 1.089230 2.184282 11 H 3.470622 3.962773 3.393829 2.184284 1.089230 12 H 2.187607 3.499549 3.923191 3.441870 2.129677 13 H 2.144318 2.775693 4.224331 4.922432 4.602883 14 H 2.775669 2.144305 3.454244 4.602870 4.922414 15 S 3.398672 3.398575 4.290902 4.960093 4.960228 16 O 4.027176 4.028212 4.511636 4.912383 4.911643 17 O 4.156452 4.157259 5.275651 6.105327 6.104845 18 H 2.137388 3.487417 4.664345 4.878042 4.044081 19 H 3.487412 2.137386 2.702091 4.044084 4.878045 6 7 8 9 10 6 C 0.000000 7 C 2.441555 0.000000 8 C 3.781010 2.942045 0.000000 9 H 3.923189 4.659121 2.637807 0.000000 10 H 3.393825 5.305253 4.573170 2.493020 0.000000 11 H 2.134063 4.573167 5.305257 4.305626 2.458106 12 H 1.090259 2.637802 4.659122 5.013316 4.305626 13 H 3.454252 1.081241 2.703659 4.928976 6.006424 14 H 4.224308 2.703636 1.081238 3.718993 5.562949 15 S 4.291172 3.350979 3.350940 4.753907 5.833471 16 O 4.510029 4.271232 4.273325 4.957631 5.616321 17 O 5.274539 3.711300 3.713224 5.655418 7.030275 18 H 2.702087 1.080186 4.022187 5.614460 5.937103 19 H 4.664344 4.022182 1.080181 2.437782 4.765215 11 12 13 14 15 11 H 0.000000 12 H 2.493021 0.000000 13 H 5.562959 3.718990 0.000000 14 H 6.006405 4.928951 2.087198 0.000000 15 S 5.833680 4.754347 3.263939 3.264098 0.000000 16 O 5.615250 4.955053 4.445713 4.447319 1.404376 17 O 7.029581 5.653590 3.226067 3.227830 1.406021 18 H 4.765208 2.437772 1.799056 3.726398 3.946070 19 H 5.937107 5.614459 3.726416 1.799062 3.945918 16 17 18 19 16 O 0.000000 17 O 2.636076 0.000000 18 H 4.754386 4.251917 0.000000 19 H 4.757544 4.254742 5.102292 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5092573 0.5963805 0.5822756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.9572066005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000375 0.000000 -0.000495 Rot= 1.000000 0.000000 -0.000066 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123218054383E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.72D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.69D-05 Max=8.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.76D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.65D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.23D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.51D-09 Max=6.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000185913 0.000004567 -0.000239473 2 6 -0.000186329 -0.000005062 -0.000240149 3 6 -0.000088388 0.000007194 -0.000093630 4 6 0.000019186 -0.000004551 0.000040071 5 6 0.000019323 0.000004531 0.000040220 6 6 -0.000087912 -0.000007350 -0.000093201 7 6 -0.000280042 -0.000007363 -0.000361814 8 6 -0.000281735 0.000006926 -0.000363660 9 1 -0.000007801 0.000000761 -0.000008895 10 1 0.000011310 0.000001068 0.000010557 11 1 0.000011320 -0.000001061 0.000010568 12 1 -0.000007734 -0.000000773 -0.000008842 13 1 -0.000030838 -0.000000346 -0.000037100 14 1 -0.000031013 0.000000297 -0.000037275 15 16 0.000492717 -0.000010245 0.000843066 16 8 0.000687846 0.000006402 0.000485053 17 8 -0.000006382 0.000005032 0.000118590 18 1 -0.000023703 -0.000000530 -0.000031927 19 1 -0.000023913 0.000000500 -0.000032159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000843066 RMS 0.000202066 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 47 Maximum DWI gradient std dev = 0.005968411 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.26223 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858042 0.743576 -0.909111 2 6 0 -0.858439 -0.744679 -0.908595 3 6 0 -1.925115 -1.416496 -0.146318 4 6 0 -2.869573 -0.728671 0.523374 5 6 0 -2.869262 0.729637 0.522763 6 6 0 -1.924478 1.416492 -0.147464 7 6 0 0.064284 1.469940 -1.562819 8 6 0 0.063385 -1.471983 -1.561968 9 1 0 -1.912686 -2.506653 -0.153859 10 1 0 -3.657788 -1.228158 1.085193 11 1 0 -3.657282 1.229935 1.084132 12 1 0 -1.911567 2.506639 -0.155904 13 1 0 0.866379 1.041847 -2.148006 14 1 0 0.865585 -1.044699 -2.147597 15 16 0 2.037217 -0.001037 0.742788 16 8 0 1.737941 0.002827 2.114941 17 8 0 3.159075 0.001083 -0.104764 18 1 0 0.073396 2.550036 -1.570672 19 1 0 0.071919 -2.552084 -1.569084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488255 0.000000 3 C 2.527134 1.473161 0.000000 4 C 2.875027 2.468897 1.346697 0.000000 5 C 2.468898 2.875030 2.438230 1.458308 0.000000 6 C 1.473161 2.527136 2.832988 2.438228 1.346696 7 C 1.343736 2.486758 3.780965 4.218248 3.674696 8 C 2.486756 1.343737 2.441572 3.674698 4.218252 9 H 3.499524 2.187605 1.090253 2.129670 3.441863 10 H 3.962772 3.470634 2.134068 1.089225 2.184276 11 H 3.470634 3.962774 3.393819 2.184279 1.089224 12 H 2.187607 3.499526 3.923170 3.441864 2.129672 13 H 2.144168 2.775394 4.224056 4.922230 4.602770 14 H 2.775368 2.144154 3.454179 4.602756 4.922211 15 S 3.415515 3.415391 4.300477 4.965298 4.965464 16 O 4.053730 4.054840 4.532741 4.929235 4.928448 17 O 4.163593 4.164460 5.278281 6.105056 6.104542 18 H 2.137414 3.487378 4.664355 4.878117 4.044201 19 H 3.487373 2.137411 2.702215 4.044205 4.878120 6 7 8 9 10 6 C 0.000000 7 C 2.441569 0.000000 8 C 3.780966 2.941924 0.000000 9 H 3.923167 4.659063 2.637834 0.000000 10 H 3.393815 5.305236 4.573187 2.493026 0.000000 11 H 2.134067 4.573183 5.305240 4.305615 2.458093 12 H 1.090256 2.637829 4.659065 5.013292 4.305615 13 H 3.454187 1.081232 2.703254 4.928659 6.006213 14 H 4.224031 2.703231 1.081230 3.719017 5.562867 15 S 4.300809 3.372248 3.372179 4.762753 5.835765 16 O 4.531030 4.298775 4.301031 4.977150 5.629351 17 O 5.277093 3.723063 3.725140 5.658084 7.028276 18 H 2.702211 1.080163 4.022041 5.614444 5.937180 19 H 4.664354 4.022036 1.080158 2.437946 4.765363 11 12 13 14 15 11 H 0.000000 12 H 2.493027 0.000000 13 H 5.562877 3.719014 0.000000 14 H 6.006193 4.928631 2.086546 0.000000 15 S 5.836020 4.763295 3.288641 3.288810 0.000000 16 O 5.628214 4.974406 4.473467 4.475215 1.404417 17 O 7.027537 5.656133 3.242605 3.244522 1.406028 18 H 4.765355 2.437936 1.799102 3.725926 3.964425 19 H 5.937185 5.614443 3.725944 1.799109 3.964213 16 17 18 19 16 O 0.000000 17 O 2.635663 0.000000 18 H 4.779407 4.262331 0.000000 19 H 4.782807 4.265376 5.102120 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5010438 0.5945997 0.5793481 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.6784446895 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000376 0.000000 -0.000493 Rot= 1.000000 0.000000 -0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124105827592E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.45D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=2.05D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.66D-05 Max=8.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.74D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.61D-07 Max=6.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.16D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.45D-09 Max=6.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179129 0.000004492 -0.000229599 2 6 -0.000179563 -0.000004983 -0.000230315 3 6 -0.000085685 0.000007017 -0.000090839 4 6 0.000017329 -0.000004440 0.000035687 5 6 0.000017468 0.000004412 0.000035849 6 6 -0.000085191 -0.000007169 -0.000090380 7 6 -0.000269352 -0.000007136 -0.000345524 8 6 -0.000271137 0.000006732 -0.000347462 9 1 -0.000007546 0.000000743 -0.000008596 10 1 0.000010778 0.000001039 0.000009749 11 1 0.000010789 -0.000001033 0.000009761 12 1 -0.000007475 -0.000000753 -0.000008538 13 1 -0.000029780 -0.000000284 -0.000035370 14 1 -0.000029966 0.000000238 -0.000035553 15 16 0.000476116 -0.000010939 0.000814940 16 8 0.000670739 0.000006773 0.000464591 17 8 -0.000012654 0.000005317 0.000112673 18 1 -0.000022760 -0.000000507 -0.000030415 19 1 -0.000022981 0.000000480 -0.000030658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814940 RMS 0.000195036 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006247392 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.50660 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.863468 0.743558 -0.916012 2 6 0 -0.863883 -0.744672 -0.915517 3 6 0 -1.927619 -1.416489 -0.149129 4 6 0 -2.869251 -0.728672 0.524539 5 6 0 -2.868934 0.729637 0.523932 6 6 0 -1.926967 1.416479 -0.150261 7 6 0 0.056283 1.469873 -1.573355 8 6 0 0.055331 -1.471932 -1.572569 9 1 0 -1.915400 -2.506643 -0.156977 10 1 0 -3.655198 -1.228150 1.089525 11 1 0 -3.654686 1.229931 1.088466 12 1 0 -1.914255 2.506624 -0.158998 13 1 0 0.856509 1.041527 -2.160898 14 1 0 0.855654 -1.044396 -2.160564 15 16 0 2.042522 -0.001169 0.751872 16 8 0 1.753029 0.002990 2.126167 17 8 0 3.159125 0.001210 -0.102608 18 1 0 0.065316 2.549945 -1.581572 19 1 0 0.063760 -2.552008 -1.580078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488230 0.000000 3 C 2.527119 1.473168 0.000000 4 C 2.875033 2.468910 1.346697 0.000000 5 C 2.468912 2.875036 2.438225 1.458309 0.000000 6 C 1.473169 2.527120 2.832969 2.438222 1.346696 7 C 1.343717 2.486697 3.780922 4.218235 3.674705 8 C 2.486696 1.343718 2.441587 3.674708 4.218240 9 H 3.499500 2.187605 1.090251 2.129666 3.441856 10 H 3.962772 3.470646 2.134072 1.089220 2.184270 11 H 3.470646 3.962775 3.393809 2.184273 1.089219 12 H 2.187607 3.499503 3.923148 3.441857 2.129668 13 H 2.144027 2.775109 4.223793 4.922039 4.602664 14 H 2.775081 2.144011 3.454118 4.602649 4.922019 15 S 3.432380 3.432225 4.310099 4.970559 4.970758 16 O 4.080361 4.081551 4.554016 4.946313 4.945474 17 O 4.170607 4.171540 5.280814 6.104699 6.104150 18 H 2.137439 3.487340 4.664363 4.878188 4.044316 19 H 3.487334 2.137435 2.702334 4.044320 4.878192 6 7 8 9 10 6 C 0.000000 7 C 2.441583 0.000000 8 C 3.780923 2.941805 0.000000 9 H 3.923145 4.659006 2.637861 0.000000 10 H 3.393805 5.305219 4.573204 2.493032 0.000000 11 H 2.134071 4.573200 5.305223 4.305604 2.458081 12 H 1.090254 2.637855 4.659008 5.013268 4.305604 13 H 3.454126 1.081225 2.702867 4.928356 6.006012 14 H 4.223766 2.702842 1.081222 3.719041 5.562789 15 S 4.310500 3.393493 3.393390 4.771640 5.838108 16 O 4.552191 4.326333 4.328766 4.996836 5.642628 17 O 5.279544 3.734661 3.736906 5.660661 7.026201 18 H 2.702330 1.080141 4.021899 5.614427 5.937254 19 H 4.664361 4.021894 1.080136 2.438104 4.765504 11 12 13 14 15 11 H 0.000000 12 H 2.493033 0.000000 13 H 5.562800 3.719038 0.000000 14 H 6.005991 4.928327 2.085923 0.000000 15 S 5.838415 4.772295 3.313317 3.313497 0.000000 16 O 5.641417 4.993910 4.501248 4.503150 1.404461 17 O 7.025413 5.658574 3.258966 3.261051 1.406037 18 H 4.765496 2.438092 1.799147 3.725473 3.982774 19 H 5.937258 5.614426 3.725493 1.799154 3.982495 16 17 18 19 16 O 0.000000 17 O 2.635250 0.000000 18 H 4.804444 4.272591 0.000000 19 H 4.808107 4.275877 5.101954 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4930128 0.5927966 0.5764330 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4020091094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000376 0.000000 -0.000492 Rot= 1.000000 0.000000 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124960899219E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=2.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.62D-05 Max=8.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.09D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.72D-06 Max=5.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.56D-07 Max=6.07D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=3.08D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.39D-09 Max=6.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000172332 0.000004400 -0.000219813 2 6 -0.000172786 -0.000004887 -0.000220573 3 6 -0.000083001 0.000006842 -0.000088075 4 6 0.000015555 -0.000004330 0.000031516 5 6 0.000015698 0.000004293 0.000031693 6 6 -0.000082487 -0.000006988 -0.000087586 7 6 -0.000258592 -0.000006912 -0.000329422 8 6 -0.000260474 0.000006538 -0.000331458 9 1 -0.000007295 0.000000725 -0.000008307 10 1 0.000010260 0.000001011 0.000008970 11 1 0.000010271 -0.000001006 0.000008984 12 1 -0.000007221 -0.000000734 -0.000008245 13 1 -0.000028691 -0.000000230 -0.000033655 14 1 -0.000028888 0.000000187 -0.000033846 15 16 0.000459368 -0.000011659 0.000786923 16 8 0.000653444 0.000007164 0.000444140 17 8 -0.000018962 0.000005611 0.000106880 18 1 -0.000021817 -0.000000485 -0.000028935 19 1 -0.000022050 0.000000462 -0.000029192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786923 RMS 0.000188029 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 14 Maximum DWI gradient std dev = 0.006559502 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.75096 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868892 0.743540 -0.922874 2 6 0 -0.869325 -0.744664 -0.922401 3 6 0 -1.930140 -1.416482 -0.151963 4 6 0 -2.868967 -0.728673 0.525618 5 6 0 -2.868644 0.729638 0.525016 6 6 0 -1.929472 1.416467 -0.153078 7 6 0 0.048308 1.469806 -1.583791 8 6 0 0.047299 -1.471881 -1.583075 9 1 0 -1.918127 -2.506634 -0.160108 10 1 0 -3.652665 -1.228142 1.093717 11 1 0 -3.652146 1.229927 1.092663 12 1 0 -1.916956 2.506609 -0.162104 13 1 0 0.846662 1.041220 -2.173688 14 1 0 0.845740 -1.044106 -2.173436 15 16 0 2.047829 -0.001315 0.760974 16 8 0 1.768295 0.003169 2.137376 17 8 0 3.159040 0.001349 -0.100525 18 1 0 0.057272 2.549856 -1.592342 19 1 0 0.055630 -2.551935 -1.590952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.527103 1.473174 0.000000 4 C 2.875037 2.468923 1.346697 0.000000 5 C 2.468924 2.875041 2.438221 1.458310 0.000000 6 C 1.473175 2.527104 2.832949 2.438217 1.346696 7 C 1.343700 2.486638 3.780880 4.218224 3.674715 8 C 2.486636 1.343701 2.441601 3.674718 4.218229 9 H 3.499477 2.187604 1.090248 2.129662 3.441850 10 H 3.962772 3.470657 2.134076 1.089215 2.184264 11 H 3.470658 3.962775 3.393800 2.184267 1.089214 12 H 2.187606 3.499480 3.923126 3.441851 2.129665 13 H 2.143892 2.774836 4.223542 4.921856 4.602563 14 H 2.774806 2.143876 3.454060 4.602547 4.921835 15 S 3.449263 3.449074 4.319768 4.975874 4.976111 16 O 4.107071 4.108349 4.575468 4.963623 4.962728 17 O 4.177480 4.178485 5.283242 6.104249 6.103661 18 H 2.137462 3.487301 4.664369 4.878256 4.044426 19 H 3.487295 2.137459 2.702449 4.044431 4.878260 6 7 8 9 10 6 C 0.000000 7 C 2.441597 0.000000 8 C 3.780881 2.941687 0.000000 9 H 3.923123 4.658950 2.637887 0.000000 10 H 3.393795 5.305203 4.573222 2.493038 0.000000 11 H 2.134075 4.573217 5.305208 4.305594 2.458068 12 H 1.090252 2.637881 4.658952 5.013243 4.305594 13 H 3.454069 1.081219 2.702495 4.928066 6.005820 14 H 4.223513 2.702468 1.081215 3.719065 5.562716 15 S 4.320245 3.414704 3.414564 4.780567 5.840501 16 O 4.573518 4.353902 4.356530 5.016697 5.656160 17 O 5.281881 3.746077 3.748505 5.663140 7.024043 18 H 2.702444 1.080121 4.021760 5.614409 5.937324 19 H 4.664367 4.021754 1.080115 2.438255 4.765641 11 12 13 14 15 11 H 0.000000 12 H 2.493039 0.000000 13 H 5.562727 3.719062 0.000000 14 H 6.005798 4.928034 2.085326 0.000000 15 S 5.840864 4.781347 3.337952 3.338142 0.000000 16 O 5.654869 5.013571 4.529042 4.531113 1.404507 17 O 7.023201 5.660905 3.275122 3.277391 1.406050 18 H 4.765632 2.438242 1.799190 3.725039 4.001111 19 H 5.937329 5.614407 3.725060 1.799197 4.000759 16 17 18 19 16 O 0.000000 17 O 2.634838 0.000000 18 H 4.829494 4.282682 0.000000 19 H 4.833447 4.286232 5.101791 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4851648 0.5909718 0.5735311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1279732240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000377 0.000000 -0.000490 Rot= 1.000000 0.000000 -0.000063 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125783342316E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.70D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.59D-05 Max=8.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.70D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.52D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.97D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.31D-09 Max=6.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000165485 0.000004306 -0.000210073 2 6 -0.000165959 -0.000004792 -0.000210878 3 6 -0.000080321 0.000006665 -0.000085313 4 6 0.000013830 -0.000004222 0.000027516 5 6 0.000013975 0.000004177 0.000027708 6 6 -0.000079780 -0.000006807 -0.000084789 7 6 -0.000247723 -0.000006685 -0.000313431 8 6 -0.000249711 0.000006343 -0.000315573 9 1 -0.000007047 0.000000707 -0.000008022 10 1 0.000009748 0.000000983 0.000008218 11 1 0.000009758 -0.000000980 0.000008233 12 1 -0.000006971 -0.000000716 -0.000007956 13 1 -0.000027570 -0.000000182 -0.000031952 14 1 -0.000027780 0.000000142 -0.000032152 15 16 0.000442471 -0.000012411 0.000758909 16 8 0.000635887 0.000007575 0.000423620 17 8 -0.000025337 0.000005919 0.000101159 18 1 -0.000020869 -0.000000465 -0.000027478 19 1 -0.000021115 0.000000445 -0.000027748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758909 RMS 0.000181017 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 13 Maximum DWI gradient std dev = 0.006911787 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 10.99532 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874311 0.743521 -0.929696 2 6 0 -0.874765 -0.744657 -0.929247 3 6 0 -1.932680 -1.416475 -0.154820 4 6 0 -2.868724 -0.728673 0.526608 5 6 0 -2.868395 0.729638 0.526011 6 6 0 -1.931993 1.416454 -0.155917 7 6 0 0.040365 1.469741 -1.594121 8 6 0 0.039293 -1.471831 -1.593482 9 1 0 -1.920872 -2.506624 -0.163257 10 1 0 -3.650191 -1.228133 1.097769 11 1 0 -3.649666 1.229922 1.096719 12 1 0 -1.919671 2.506594 -0.165225 13 1 0 0.836849 1.040924 -2.186363 14 1 0 0.835854 -1.043827 -2.186201 15 16 0 2.053135 -0.001477 0.770096 16 8 0 1.783746 0.003366 2.148568 17 8 0 3.158809 0.001503 -0.098521 18 1 0 0.049268 2.549769 -1.602982 19 1 0 0.047532 -2.551863 -1.601706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.527086 1.473181 0.000000 4 C 2.875041 2.468935 1.346697 0.000000 5 C 2.468937 2.875045 2.438216 1.458311 0.000000 6 C 1.473182 2.527088 2.832930 2.438212 1.346697 7 C 1.343684 2.486579 3.780838 4.218212 3.674725 8 C 2.486578 1.343686 2.441616 3.674728 4.218218 9 H 3.499452 2.187604 1.090246 2.129659 3.441843 10 H 3.962770 3.470668 2.134080 1.089209 2.184257 11 H 3.470668 3.962774 3.393790 2.184261 1.089209 12 H 2.187606 3.499456 3.923105 3.441844 2.129662 13 H 2.143765 2.774574 4.223301 4.921682 4.602468 14 H 2.774542 2.143748 3.454006 4.602451 4.921660 15 S 3.466159 3.465932 4.329482 4.981245 4.981523 16 O 4.133860 4.135235 4.597104 4.981176 4.980219 17 O 4.184196 4.185281 5.285555 6.103695 6.103066 18 H 2.137485 3.487262 4.664374 4.878321 4.044533 19 H 3.487255 2.137481 2.702559 4.044538 4.878326 6 7 8 9 10 6 C 0.000000 7 C 2.441612 0.000000 8 C 3.780840 2.941572 0.000000 9 H 3.923101 4.658895 2.637913 0.000000 10 H 3.393785 5.305187 4.573239 2.493045 0.000000 11 H 2.134079 4.573233 5.305193 4.305584 2.458056 12 H 1.090249 2.637907 4.658897 5.013219 4.305583 13 H 3.454015 1.081213 2.702136 4.927787 6.005637 14 H 4.223271 2.702107 1.081209 3.719089 5.562646 15 S 4.330044 3.435877 3.435695 4.789535 5.842944 16 O 4.595018 4.381478 4.384320 5.036743 5.669960 17 O 5.284094 3.757291 3.759920 5.665514 7.021795 18 H 2.702553 1.080101 4.021623 5.614390 5.937390 19 H 4.664372 4.021617 1.080095 2.438400 4.765772 11 12 13 14 15 11 H 0.000000 12 H 2.493046 0.000000 13 H 5.562658 3.719085 0.000000 14 H 6.005613 4.927753 2.084751 0.000000 15 S 5.843370 4.790453 3.362529 3.362731 0.000000 16 O 5.668580 5.033397 4.556837 4.559094 1.404556 17 O 7.020894 5.663117 3.291045 3.293515 1.406065 18 H 4.765763 2.438387 1.799231 3.724620 4.019433 19 H 5.937396 5.614388 3.724643 1.799239 4.019000 16 17 18 19 16 O 0.000000 17 O 2.634427 0.000000 18 H 4.854555 4.292588 0.000000 19 H 4.858826 4.296427 5.101632 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4775005 0.5891258 0.5706431 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8564132286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000377 0.000000 -0.000488 Rot= 1.000000 -0.000001 -0.000061 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126573125130E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.69D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.55D-05 Max=8.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.67D-06 Max=5.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.47D-07 Max=6.01D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.22D-09 Max=6.38D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158566 0.000004200 -0.000200335 2 6 -0.000159063 -0.000004686 -0.000201193 3 6 -0.000077631 0.000006483 -0.000082531 4 6 0.000012119 -0.000004116 0.000023658 5 6 0.000012269 0.000004061 0.000023867 6 6 -0.000077061 -0.000006622 -0.000081970 7 6 -0.000236724 -0.000006451 -0.000297513 8 6 -0.000238828 0.000006139 -0.000299767 9 1 -0.000006802 0.000000687 -0.000007740 10 1 0.000009235 0.000000954 0.000007484 11 1 0.000009245 -0.000000952 0.000007501 12 1 -0.000006722 -0.000000697 -0.000007671 13 1 -0.000026419 -0.000000139 -0.000030256 14 1 -0.000026641 0.000000101 -0.000030465 15 16 0.000425442 -0.000013197 0.000730824 16 8 0.000618026 0.000008009 0.000402980 17 8 -0.000031792 0.000006241 0.000095487 18 1 -0.000019913 -0.000000447 -0.000026036 19 1 -0.000020174 0.000000430 -0.000026322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730824 RMS 0.000173986 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007310471 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.23969 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879722 0.743503 -0.936474 2 6 0 -0.880199 -0.744649 -0.936053 3 6 0 -1.935239 -1.416468 -0.157702 4 6 0 -2.868525 -0.728674 0.527506 5 6 0 -2.868189 0.729638 0.526916 6 6 0 -1.934532 1.416442 -0.158779 7 6 0 0.032460 1.469676 -1.604339 8 6 0 0.031318 -1.471781 -1.603785 9 1 0 -1.923635 -2.506615 -0.166425 10 1 0 -3.647784 -1.228125 1.101674 11 1 0 -3.647252 1.229918 1.100629 12 1 0 -1.922401 2.506579 -0.168361 13 1 0 0.827082 1.040638 -2.198910 14 1 0 0.826005 -1.043558 -2.198847 15 16 0 2.058440 -0.001657 0.779239 16 8 0 1.799392 0.003584 2.159742 17 8 0 3.158419 0.001671 -0.096603 18 1 0 0.041311 2.549684 -1.613487 19 1 0 0.039470 -2.551793 -1.612337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488152 0.000000 3 C 2.527069 1.473187 0.000000 4 C 2.875044 2.468947 1.346698 0.000000 5 C 2.468948 2.875049 2.438211 1.458312 0.000000 6 C 1.473187 2.527071 2.832910 2.438206 1.346697 7 C 1.343670 2.486521 3.780797 4.218201 3.674735 8 C 2.486520 1.343671 2.441631 3.674738 4.218208 9 H 3.499428 2.187603 1.090243 2.129656 3.441836 10 H 3.962769 3.470678 2.134084 1.089204 2.184251 11 H 3.470679 3.962773 3.393781 2.184254 1.089204 12 H 2.187605 3.499432 3.923083 3.441837 2.129659 13 H 2.143645 2.774323 4.223069 4.921516 4.602377 14 H 2.774289 2.143626 3.453955 4.602359 4.921492 15 S 3.483063 3.482795 4.339241 4.986673 4.986996 16 O 4.160731 4.162212 4.618936 4.998985 4.997959 17 O 4.190738 4.191910 5.287741 6.103030 6.102354 18 H 2.137507 3.487223 4.664378 4.878383 4.044636 19 H 3.487216 2.137503 2.702665 4.044642 4.878388 6 7 8 9 10 6 C 0.000000 7 C 2.441626 0.000000 8 C 3.780799 2.941457 0.000000 9 H 3.923079 4.658840 2.637939 0.000000 10 H 3.393775 5.305171 4.573256 2.493051 0.000000 11 H 2.134082 4.573250 5.305178 4.305573 2.458044 12 H 1.090247 2.637932 4.658842 5.013195 4.305573 13 H 3.453965 1.081208 2.701789 4.927519 6.005462 14 H 4.223037 2.701758 1.081204 3.719112 5.562581 15 S 4.339897 3.457001 3.456775 4.798542 5.845441 16 O 4.616698 4.409057 4.412134 5.056984 5.684043 17 O 5.286170 3.768279 3.771130 5.667773 7.019450 18 H 2.702659 1.080083 4.021489 5.614370 5.937454 19 H 4.664376 4.021482 1.080076 2.438541 4.765899 11 12 13 14 15 11 H 0.000000 12 H 2.493052 0.000000 13 H 5.562593 3.719108 0.000000 14 H 6.005436 4.927483 2.084197 0.000000 15 S 5.845937 4.799613 3.387033 3.387248 0.000000 16 O 5.682565 5.053395 4.584617 4.587079 1.404607 17 O 7.018484 5.665197 3.306703 3.309394 1.406082 18 H 4.765889 2.438526 1.799270 3.724215 4.037733 19 H 5.937461 5.614368 3.724239 1.799279 4.037210 16 17 18 19 16 O 0.000000 17 O 2.634018 0.000000 18 H 4.879624 4.302287 0.000000 19 H 4.884246 4.306445 5.101477 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4700214 0.5872589 0.5677699 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5874094963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000377 -0.000001 -0.000486 Rot= 1.000000 -0.000001 -0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127330163424E-01 A.U. after 12 cycles NFock= 11 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=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.51D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.65D-06 Max=5.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.43D-07 Max=5.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.81D-08 Max=2.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=7.09D-09 Max=6.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151566 0.000004087 -0.000190584 2 6 -0.000152088 -0.000004576 -0.000191497 3 6 -0.000074924 0.000006294 -0.000079724 4 6 0.000010400 -0.000004005 0.000019923 5 6 0.000010555 0.000003939 0.000020151 6 6 -0.000074325 -0.000006429 -0.000079125 7 6 -0.000225592 -0.000006207 -0.000281644 8 6 -0.000227821 0.000005928 -0.000284020 9 1 -0.000006557 0.000000668 -0.000007459 10 1 0.000008717 0.000000925 0.000006770 11 1 0.000008728 -0.000000924 0.000006787 12 1 -0.000006472 -0.000000677 -0.000007385 13 1 -0.000025237 -0.000000099 -0.000028568 14 1 -0.000025472 0.000000064 -0.000028788 15 16 0.000408319 -0.000014009 0.000702633 16 8 0.000599842 0.000008464 0.000382189 17 8 -0.000038328 0.000006571 0.000089861 18 1 -0.000018951 -0.000000429 -0.000024610 19 1 -0.000019227 0.000000414 -0.000024911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702633 RMS 0.000166931 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.007764043 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.48405 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885122 0.743483 -0.943206 2 6 0 -0.885625 -0.744641 -0.942814 3 6 0 -1.937818 -1.416462 -0.160611 4 6 0 -2.868375 -0.728674 0.528308 5 6 0 -2.868032 0.729637 0.527726 6 6 0 -1.937090 1.416429 -0.161665 7 6 0 0.024600 1.469611 -1.614439 8 6 0 0.023381 -1.471733 -1.613978 9 1 0 -1.926417 -2.506606 -0.169616 10 1 0 -3.645450 -1.228118 1.105427 11 1 0 -3.644909 1.229913 1.104387 12 1 0 -1.925148 2.506564 -0.171516 13 1 0 0.817370 1.040362 -2.211315 14 1 0 0.816204 -1.043299 -2.211362 15 16 0 2.063740 -0.001857 0.788404 16 8 0 1.815244 0.003825 2.170897 17 8 0 3.157856 0.001856 -0.094780 18 1 0 0.033406 2.549600 -1.623852 19 1 0 0.031450 -2.551724 -1.622841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.527051 1.473192 0.000000 4 C 2.875047 2.468958 1.346699 0.000000 5 C 2.468960 2.875052 2.438206 1.458312 0.000000 6 C 1.473193 2.527053 2.832891 2.438201 1.346698 7 C 1.343656 2.486464 3.780756 4.218190 3.674745 8 C 2.486463 1.343657 2.441645 3.674749 4.218198 9 H 3.499403 2.187602 1.090241 2.129653 3.441830 10 H 3.962766 3.470688 2.134088 1.089199 2.184244 11 H 3.470688 3.962771 3.393771 2.184248 1.089198 12 H 2.187604 3.499407 3.923062 3.441831 2.129657 13 H 2.143530 2.774081 4.222847 4.921356 4.602291 14 H 2.774045 2.143509 3.453907 4.602272 4.921331 15 S 3.499970 3.499657 4.349046 4.992161 4.992535 16 O 4.187685 4.189283 4.640972 5.017065 5.015963 17 O 4.197084 4.198352 5.289788 6.102244 6.101517 18 H 2.137529 3.487185 4.664380 4.878443 4.044736 19 H 3.487177 2.137524 2.702768 4.044742 4.878449 6 7 8 9 10 6 C 0.000000 7 C 2.441640 0.000000 8 C 3.780759 2.941345 0.000000 9 H 3.923057 4.658786 2.637965 0.000000 10 H 3.393765 5.305156 4.573273 2.493058 0.000000 11 H 2.134086 4.573267 5.305163 4.305563 2.458031 12 H 1.090245 2.637957 4.658789 5.013171 4.305563 13 H 3.453917 1.081204 2.701454 4.927260 6.005293 14 H 4.222813 2.701421 1.081200 3.719136 5.562518 15 S 4.349805 3.478069 3.477793 4.807590 5.847997 16 O 4.638567 4.436632 4.439969 5.077430 5.698429 17 O 5.288097 3.779016 3.782111 5.669905 7.017001 18 H 2.702761 1.080065 4.021357 5.614350 5.937516 19 H 4.664378 4.021350 1.080058 2.438677 4.766023 11 12 13 14 15 11 H 0.000000 12 H 2.493059 0.000000 13 H 5.562531 3.719131 0.000000 14 H 6.005266 4.927222 2.083661 0.000000 15 S 5.848571 4.808831 3.411448 3.411678 0.000000 16 O 5.696842 5.073573 4.612369 4.615057 1.404660 17 O 7.015964 5.667132 3.322061 3.324997 1.406101 18 H 4.766011 2.438661 1.799309 3.723824 4.056004 19 H 5.937522 5.614348 3.723850 1.799317 4.055383 16 17 18 19 16 O 0.000000 17 O 2.633611 0.000000 18 H 4.904696 4.311757 0.000000 19 H 4.909705 4.316267 5.101324 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4627294 0.5853716 0.5649122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3210495328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000377 -0.000001 -0.000484 Rot= 1.000000 -0.000001 -0.000059 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128054362231E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.68D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.96D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.48D-05 Max=8.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=2.07D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.63D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.38D-07 Max=5.94D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.82D-08 Max=2.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.89D-09 Max=6.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000144488 0.000003962 -0.000180821 2 6 -0.000145036 -0.000004460 -0.000181790 3 6 -0.000072204 0.000006096 -0.000076882 4 6 0.000008657 -0.000003892 0.000016301 5 6 0.000008818 0.000003816 0.000016550 6 6 -0.000071573 -0.000006227 -0.000076242 7 6 -0.000214333 -0.000005952 -0.000265823 8 6 -0.000216696 0.000005704 -0.000268330 9 1 -0.000006311 0.000000649 -0.000007178 10 1 0.000008190 0.000000894 0.000006071 11 1 0.000008203 -0.000000895 0.000006093 12 1 -0.000006222 -0.000000655 -0.000007097 13 1 -0.000024025 -0.000000063 -0.000026889 14 1 -0.000024278 0.000000029 -0.000027121 15 16 0.000391157 -0.000014854 0.000674330 16 8 0.000581335 0.000008943 0.000361237 17 8 -0.000044936 0.000006917 0.000084299 18 1 -0.000017982 -0.000000410 -0.000023195 19 1 -0.000018274 0.000000399 -0.000023513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674330 RMS 0.000159856 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008283575 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.72841 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.890508 0.743464 -0.949886 2 6 0 -0.891039 -0.744634 -0.949528 3 6 0 -1.940420 -1.416455 -0.163548 4 6 0 -2.868279 -0.728675 0.529010 5 6 0 -2.867927 0.729637 0.528436 6 6 0 -1.939668 1.416416 -0.164577 7 6 0 0.016792 1.469548 -1.624411 8 6 0 0.015488 -1.471685 -1.624055 9 1 0 -1.929222 -2.506597 -0.172830 10 1 0 -3.643197 -1.228110 1.109018 11 1 0 -3.642648 1.229909 1.107985 12 1 0 -1.927914 2.506549 -0.174690 13 1 0 0.807729 1.040096 -2.223564 14 1 0 0.806463 -1.043049 -2.223732 15 16 0 2.069035 -0.002078 0.797592 16 8 0 1.831314 0.004092 2.182032 17 8 0 3.157104 0.002061 -0.093063 18 1 0 0.025560 2.549518 -1.634071 19 1 0 0.023477 -2.551657 -1.633214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488098 0.000000 3 C 2.527033 1.473197 0.000000 4 C 2.875049 2.468969 1.346700 0.000000 5 C 2.468970 2.875054 2.438200 1.458311 0.000000 6 C 1.473198 2.527036 2.832872 2.438195 1.346699 7 C 1.343642 2.486408 3.780717 4.218180 3.674755 8 C 2.486406 1.343644 2.441660 3.674760 4.218188 9 H 3.499377 2.187601 1.090238 2.129651 3.441823 10 H 3.962763 3.470697 2.134092 1.089194 2.184237 11 H 3.470697 3.962768 3.393762 2.184241 1.089193 12 H 2.187604 3.499382 3.923040 3.441824 2.129655 13 H 2.143421 2.773849 4.222633 4.921203 4.602209 14 H 2.773809 2.143399 3.453861 4.602189 4.921177 15 S 3.516875 3.516512 4.358897 4.997714 4.998144 16 O 4.214723 4.216451 4.663226 5.035434 5.034248 17 O 4.203212 4.204587 5.291683 6.101327 6.100544 18 H 2.137550 3.487146 4.664382 4.878501 4.044833 19 H 3.487138 2.137545 2.702867 4.044839 4.878507 6 7 8 9 10 6 C 0.000000 7 C 2.441654 0.000000 8 C 3.780719 2.941234 0.000000 9 H 3.923036 4.658733 2.637990 0.000000 10 H 3.393755 5.305140 4.573290 2.493065 0.000000 11 H 2.134090 4.573283 5.305149 4.305553 2.458019 12 H 1.090243 2.637981 4.658735 5.013147 4.305552 13 H 3.453872 1.081200 2.701129 4.927011 6.005131 14 H 4.222596 2.701094 1.081196 3.719159 5.562458 15 S 4.359770 3.499069 3.498739 4.816679 5.850618 16 O 4.660636 4.464197 4.467822 5.098094 5.713138 17 O 5.289858 3.789473 3.792838 5.671900 7.014444 18 H 2.702860 1.080049 4.021228 5.614330 5.937574 19 H 4.664380 4.021220 1.080040 2.438808 4.766142 11 12 13 14 15 11 H 0.000000 12 H 2.493066 0.000000 13 H 5.562472 3.719154 0.000000 14 H 6.005102 4.926970 2.083145 0.000000 15 S 5.851278 4.818106 3.435754 3.436002 0.000000 16 O 5.711432 5.093939 4.640076 4.643014 1.404714 17 O 7.013327 5.668910 3.337083 3.340288 1.406122 18 H 4.766129 2.438791 1.799346 3.723445 4.074238 19 H 5.937582 5.614327 3.723473 1.799355 4.073509 16 17 18 19 16 O 0.000000 17 O 2.633207 0.000000 18 H 4.929764 4.320973 0.000000 19 H 4.935203 4.325872 5.101176 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4556271 0.5834639 0.5620708 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0574258334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000377 -0.000001 -0.000481 Rot= 1.000000 -0.000001 -0.000057 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128745662063E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.67D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.44D-05 Max=8.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.61D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.34D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.83D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.50D-09 Max=5.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000137344 0.000003828 -0.000171044 2 6 -0.000137920 -0.000004332 -0.000172079 3 6 -0.000069471 0.000005885 -0.000074011 4 6 0.000006876 -0.000003772 0.000012789 5 6 0.000007043 0.000003683 0.000013060 6 6 -0.000068802 -0.000006014 -0.000073323 7 6 -0.000202964 -0.000005685 -0.000250067 8 6 -0.000205475 0.000005466 -0.000252715 9 1 -0.000006066 0.000000627 -0.000006894 10 1 0.000007653 0.000000861 0.000005392 11 1 0.000007665 -0.000000864 0.000005414 12 1 -0.000005971 -0.000000634 -0.000006808 13 1 -0.000022790 -0.000000030 -0.000025222 14 1 -0.000023058 -0.000000001 -0.000025465 15 16 0.000374013 -0.000015734 0.000645936 16 8 0.000562528 0.000009448 0.000340126 17 8 -0.000051594 0.000007274 0.000078832 18 1 -0.000017006 -0.000000391 -0.000021792 19 1 -0.000017317 0.000000383 -0.000022128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645936 RMS 0.000152772 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 11 Maximum DWI gradient std dev = 0.008880038 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 11.97277 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.895875 0.743445 -0.956512 2 6 0 -0.896437 -0.744626 -0.956190 3 6 0 -1.943046 -1.416449 -0.166514 4 6 0 -2.868243 -0.728675 0.529604 5 6 0 -2.867882 0.729635 0.529040 6 6 0 -1.942267 1.416403 -0.167514 7 6 0 0.009045 1.469486 -1.634247 8 6 0 0.007645 -1.471639 -1.634006 9 1 0 -1.932051 -2.506588 -0.176069 10 1 0 -3.641037 -1.228103 1.112437 11 1 0 -3.640478 1.229904 1.111412 12 1 0 -1.930699 2.506534 -0.177884 13 1 0 0.798170 1.039838 -2.235639 14 1 0 0.796793 -1.042807 -2.235941 15 16 0 2.074324 -0.002325 0.806804 16 8 0 1.847614 0.004389 2.193143 17 8 0 3.156146 0.002287 -0.091461 18 1 0 0.017783 2.549438 -1.644134 19 1 0 0.015557 -2.551592 -1.643449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488071 0.000000 3 C 2.527015 1.473202 0.000000 4 C 2.875050 2.468979 1.346701 0.000000 5 C 2.468981 2.875057 2.438195 1.458311 0.000000 6 C 1.473203 2.527018 2.832853 2.438190 1.346700 7 C 1.343630 2.486353 3.780677 4.218169 3.674765 8 C 2.486351 1.343632 2.441675 3.674770 4.218179 9 H 3.499352 2.187600 1.090236 2.129649 3.441817 10 H 3.962759 3.470705 2.134095 1.089189 2.184230 11 H 3.470705 3.962765 3.393752 2.184234 1.089188 12 H 2.187602 3.499357 3.923019 3.441818 2.129653 13 H 2.143316 2.773625 4.222427 4.921056 4.602131 14 H 2.773583 2.143293 3.453818 4.602109 4.921028 15 S 3.533771 3.533353 4.368794 5.003338 5.003831 16 O 4.241846 4.243718 4.685709 5.054112 5.052833 17 O 4.209098 4.210590 5.293412 6.100270 6.099424 18 H 2.137570 3.487108 4.664383 4.878556 4.044926 19 H 3.487099 2.137565 2.702963 4.044933 4.878563 6 7 8 9 10 6 C 0.000000 7 C 2.441668 0.000000 8 C 3.780680 2.941125 0.000000 9 H 3.923014 4.658680 2.638014 0.000000 10 H 3.393745 5.305125 4.573307 2.493072 0.000000 11 H 2.134093 4.573299 5.305135 4.305543 2.458007 12 H 1.090241 2.638005 4.658683 5.013122 4.305542 13 H 3.453830 1.081197 2.700816 4.926771 6.004975 14 H 4.222388 2.700777 1.081192 3.719182 5.562401 15 S 4.369793 3.519991 3.519602 4.825807 5.853315 16 O 4.682914 4.491743 4.495688 5.118988 5.728197 17 O 5.291439 3.799619 3.803283 5.673743 7.011771 18 H 2.702956 1.080033 4.021102 5.614309 5.937631 19 H 4.664381 4.021094 1.080023 2.438935 4.766257 11 12 13 14 15 11 H 0.000000 12 H 2.493073 0.000000 13 H 5.562416 3.719177 0.000000 14 H 6.004945 4.926726 2.082645 0.000000 15 S 5.854070 4.827442 3.459933 3.460201 0.000000 16 O 5.726358 5.114504 4.667719 4.670935 1.404770 17 O 7.010567 5.670513 3.351726 3.355230 1.406144 18 H 4.766243 2.438916 1.799382 3.723079 4.092426 19 H 5.937639 5.614306 3.723109 1.799391 4.091580 16 17 18 19 16 O 0.000000 17 O 2.632808 0.000000 18 H 4.954821 4.329907 0.000000 19 H 4.960737 4.335235 5.101030 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4487176 0.5815360 0.5592463 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7966413518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000376 -0.000001 -0.000478 Rot= 1.000000 -0.000001 -0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129404059093E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.66D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.40D-05 Max=8.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=2.06D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=5.08D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.31D-07 Max=5.86D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.03D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.84D-08 Max=2.86D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.37D-09 Max=6.17D-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 -0.000130147 0.000003683 -0.000161274 2 6 -0.000130755 -0.000004198 -0.000162380 3 6 -0.000066731 0.000005659 -0.000071108 4 6 0.000005046 -0.000003641 0.000009385 5 6 0.000005224 0.000003540 0.000009681 6 6 -0.000066021 -0.000005787 -0.000070374 7 6 -0.000191513 -0.000005404 -0.000234399 8 6 -0.000194186 0.000005217 -0.000237200 9 1 -0.000005821 0.000000604 -0.000006609 10 1 0.000007104 0.000000826 0.000004730 11 1 0.000007117 -0.000000831 0.000004755 12 1 -0.000005720 -0.000000610 -0.000006517 13 1 -0.000021533 0.000000001 -0.000023570 14 1 -0.000021819 -0.000000030 -0.000023827 15 16 0.000356963 -0.000016651 0.000617487 16 8 0.000543457 0.000009981 0.000318871 17 8 -0.000058280 0.000007646 0.000073507 18 1 -0.000016027 -0.000000372 -0.000020403 19 1 -0.000016358 0.000000366 -0.000020758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617487 RMS 0.000145695 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.009569743 at pt 143 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.21713 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.901219 0.743425 -0.963075 2 6 0 -0.901817 -0.744619 -0.962795 3 6 0 -1.945699 -1.416443 -0.169512 4 6 0 -2.868276 -0.728676 0.530084 5 6 0 -2.867905 0.729634 0.529531 6 6 0 -1.944890 1.416390 -0.170479 7 6 0 0.001369 1.469424 -1.643935 8 6 0 -0.000138 -1.471594 -1.643823 9 1 0 -1.934906 -2.506579 -0.179336 10 1 0 -3.638982 -1.228095 1.115672 11 1 0 -3.638412 1.229898 1.114657 12 1 0 -1.933505 2.506519 -0.181100 13 1 0 0.788710 1.039588 -2.247523 14 1 0 0.787209 -1.042574 -2.247975 15 16 0 2.079606 -0.002600 0.816041 16 8 0 1.864159 0.004719 2.204229 17 8 0 3.154964 0.002537 -0.089987 18 1 0 0.010083 2.549359 -1.654031 19 1 0 0.007698 -2.551529 -1.653538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488044 0.000000 3 C 2.526997 1.473207 0.000000 4 C 2.875051 2.468989 1.346702 0.000000 5 C 2.468990 2.875058 2.438190 1.458310 0.000000 6 C 1.473207 2.527000 2.832834 2.438184 1.346701 7 C 1.343618 2.486299 3.780639 4.218159 3.674775 8 C 2.486297 1.343621 2.441689 3.674781 4.218170 9 H 3.499326 2.187599 1.090234 2.129647 3.441810 10 H 3.962755 3.470713 2.134099 1.089183 2.184222 11 H 3.470713 3.962761 3.393743 2.184227 1.089182 12 H 2.187601 3.499332 3.922998 3.441811 2.129652 13 H 2.143217 2.773409 4.222229 4.920915 4.602057 14 H 2.773364 2.143191 3.453776 4.602033 4.920885 15 S 3.550652 3.550174 4.378738 5.009041 5.009603 16 O 4.269054 4.271086 4.708436 5.073123 5.071740 17 O 4.214714 4.216338 5.294959 6.099064 6.098148 18 H 2.137590 3.487071 4.664384 4.878609 4.045017 19 H 3.487060 2.137584 2.703056 4.045025 4.878618 6 7 8 9 10 6 C 0.000000 7 C 2.441682 0.000000 8 C 3.780642 2.941019 0.000000 9 H 3.922992 4.658628 2.638038 0.000000 10 H 3.393735 5.305110 4.573323 2.493078 0.000000 11 H 2.134097 4.573314 5.305121 4.305533 2.457994 12 H 1.090239 2.638027 4.658631 5.013098 4.305532 13 H 3.453789 1.081195 2.700513 4.926539 6.004825 14 H 4.222186 2.700471 1.081190 3.719205 5.562346 15 S 4.379877 3.540820 3.540368 4.834976 5.856096 16 O 4.705413 4.519260 4.523561 5.140126 5.743635 17 O 5.292822 3.809419 3.813415 5.675423 7.008977 18 H 2.703048 1.080017 4.020979 5.614288 5.937684 19 H 4.664381 4.020970 1.080007 2.439057 4.766369 11 12 13 14 15 11 H 0.000000 12 H 2.493080 0.000000 13 H 5.562362 3.719199 0.000000 14 H 6.004793 4.926491 2.082163 0.000000 15 S 5.856958 4.836841 3.483962 3.484254 0.000000 16 O 5.741648 5.135275 4.695278 4.698804 1.404826 17 O 7.007677 5.671925 3.365946 3.369782 1.406167 18 H 4.766354 2.439037 1.799417 3.722725 4.110557 19 H 5.937694 5.614284 3.722757 1.799427 4.109582 16 17 18 19 16 O 0.000000 17 O 2.632414 0.000000 18 H 4.979856 4.338526 0.000000 19 H 4.986303 4.344333 5.100889 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4420050 0.5795880 0.5564396 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5388101146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000376 -0.000001 -0.000475 Rot= 1.000000 -0.000001 -0.000054 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130029632497E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.53D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.65D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.36D-05 Max=8.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.56D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.30D-07 Max=5.83D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.04D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.86D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.25D-09 Max=5.56D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122927 0.000003523 -0.000151538 2 6 -0.000123567 -0.000004053 -0.000152716 3 6 -0.000063994 0.000005418 -0.000068184 4 6 0.000003167 -0.000003501 0.000006097 5 6 0.000003352 0.000003386 0.000006419 6 6 -0.000063239 -0.000005544 -0.000067396 7 6 -0.000180013 -0.000005112 -0.000218856 8 6 -0.000182861 0.000004954 -0.000221820 9 1 -0.000005577 0.000000579 -0.000006323 10 1 0.000006543 0.000000789 0.000004090 11 1 0.000006557 -0.000000796 0.000004117 12 1 -0.000005469 -0.000000585 -0.000006223 13 1 -0.000020258 0.000000028 -0.000021936 14 1 -0.000020563 -0.000000054 -0.000022207 15 16 0.000340082 -0.000017606 0.000589040 16 8 0.000524170 0.000010544 0.000297493 17 8 -0.000064961 0.000008033 0.000068377 18 1 -0.000015046 -0.000000352 -0.000019028 19 1 -0.000015398 0.000000349 -0.000019405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589040 RMS 0.000138646 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000002 at pt 26 Maximum DWI gradient std dev = 0.010371084 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.46149 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.906536 0.743405 -0.969570 2 6 0 -0.907172 -0.744612 -0.969337 3 6 0 -1.948382 -1.416438 -0.172541 4 6 0 -2.868387 -0.728677 0.530442 5 6 0 -2.868004 0.729632 0.529901 6 6 0 -1.947539 1.416377 -0.173472 7 6 0 -0.006227 1.469365 -1.653462 8 6 0 -0.007853 -1.471551 -1.653494 9 1 0 -1.937790 -2.506571 -0.182631 10 1 0 -3.637046 -1.228088 1.118710 11 1 0 -3.636464 1.229893 1.117705 12 1 0 -1.936334 2.506503 -0.184336 13 1 0 0.779365 1.039347 -2.259194 14 1 0 0.777724 -1.042350 -2.259813 15 16 0 2.084880 -0.002907 0.825303 16 8 0 1.880966 0.005088 2.215285 17 8 0 3.153537 0.002815 -0.088653 18 1 0 0.002472 2.549283 -1.663750 19 1 0 -0.000093 -2.551468 -1.663472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488017 0.000000 3 C 2.526978 1.473211 0.000000 4 C 2.875052 2.468998 1.346703 0.000000 5 C 2.469000 2.875060 2.438185 1.458309 0.000000 6 C 1.473212 2.526982 2.832815 2.438178 1.346702 7 C 1.343607 2.486246 3.780601 4.218149 3.674785 8 C 2.486244 1.343610 2.441703 3.674792 4.218161 9 H 3.499300 2.187597 1.090231 2.129646 3.441803 10 H 3.962750 3.470720 2.134102 1.089178 2.184214 11 H 3.470720 3.962757 3.393733 2.184220 1.089177 12 H 2.187600 3.499306 3.922977 3.441804 2.129651 13 H 2.143122 2.773202 4.222038 4.920780 4.601986 14 H 2.773153 2.143095 3.453737 4.601961 4.920748 15 S 3.567509 3.566964 4.388731 5.014831 5.015469 16 O 4.296345 4.298556 4.731422 5.092490 5.090992 17 O 4.220033 4.221802 5.296309 6.097698 6.096706 18 H 2.137610 3.487034 4.664384 4.878661 4.045104 19 H 3.487023 2.137603 2.703146 4.045113 4.878670 6 7 8 9 10 6 C 0.000000 7 C 2.441695 0.000000 8 C 3.780605 2.940916 0.000000 9 H 3.922971 4.658577 2.638060 0.000000 10 H 3.393724 5.305095 4.573339 2.493086 0.000000 11 H 2.134100 4.573329 5.305107 4.305523 2.457981 12 H 1.090238 2.638049 4.658581 5.013074 4.305522 13 H 3.453751 1.081194 2.700221 4.926315 6.004680 14 H 4.221992 2.700176 1.081188 3.719227 5.562294 15 S 4.390025 3.561542 3.561022 4.844186 5.858975 16 O 4.728144 4.546736 4.551434 5.161524 5.759484 17 O 5.293989 3.818835 3.823201 5.676923 7.006059 18 H 2.703137 1.080003 4.020860 5.614267 5.937736 19 H 4.664380 4.020850 1.079992 2.439175 4.766476 11 12 13 14 15 11 H 0.000000 12 H 2.493088 0.000000 13 H 5.562311 3.719221 0.000000 14 H 6.004646 4.926264 2.081698 0.000000 15 S 5.859955 4.846305 3.507818 3.508139 0.000000 16 O 5.757331 5.156263 4.722731 4.726603 1.404883 17 O 7.004650 5.673129 3.379695 3.383902 1.406192 18 H 4.766460 2.439153 1.799451 3.722383 4.128618 19 H 5.937746 5.614263 3.722418 1.799462 4.127502 16 17 18 19 16 O 0.000000 17 O 2.632028 0.000000 18 H 5.004857 4.346797 0.000000 19 H 5.011898 4.353137 5.100752 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4354943 0.5776199 0.5536516 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2840602077 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000375 -0.000001 -0.000472 Rot= 1.000000 -0.000001 -0.000053 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130622560407E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.54D-03 Max=1.36D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.32D-05 Max=8.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.54D-06 Max=5.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.29D-07 Max=5.79D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.07D-07 Max=1.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=2.87D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.11D-09 Max=5.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115710 0.000003352 -0.000141851 2 6 -0.000116384 -0.000003898 -0.000143113 3 6 -0.000061267 0.000005159 -0.000065254 4 6 0.000001234 -0.000003349 0.000002933 5 6 0.000001430 0.000003218 0.000003283 6 6 -0.000060459 -0.000005285 -0.000064410 7 6 -0.000168501 -0.000004807 -0.000203480 8 6 -0.000171540 0.000004678 -0.000206622 9 1 -0.000005334 0.000000553 -0.000006036 10 1 0.000005970 0.000000749 0.000003474 11 1 0.000005984 -0.000000757 0.000003504 12 1 -0.000005219 -0.000000558 -0.000005929 13 1 -0.000018969 0.000000052 -0.000020325 14 1 -0.000019294 -0.000000075 -0.000020613 15 16 0.000323461 -0.000018601 0.000560672 16 8 0.000504716 0.000011140 0.000276013 17 8 -0.000071606 0.000008432 0.000063502 18 1 -0.000014068 -0.000000332 -0.000017673 19 1 -0.000014444 0.000000331 -0.000018074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000560672 RMS 0.000131648 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 17 Maximum DWI gradient std dev = 0.011308218 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.70585 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911818 0.743385 -0.975989 2 6 0 -0.912500 -0.744605 -0.975809 3 6 0 -1.951097 -1.416433 -0.175605 4 6 0 -2.868585 -0.728678 0.530668 5 6 0 -2.868189 0.729630 0.530142 6 6 0 -1.950216 1.416364 -0.176493 7 6 0 -0.013729 1.469306 -1.662812 8 6 0 -0.015490 -1.471510 -1.663008 9 1 0 -1.940705 -2.506563 -0.185955 10 1 0 -3.635246 -1.228082 1.121534 11 1 0 -3.634651 1.229887 1.120542 12 1 0 -1.939188 2.506487 -0.187595 13 1 0 0.770155 1.039115 -2.270630 14 1 0 0.768357 -1.042134 -2.271437 15 16 0 2.090145 -0.003251 0.834589 16 8 0 1.898051 0.005500 2.226308 17 8 0 3.151845 0.003124 -0.087473 18 1 0 -0.005039 2.549209 -1.673276 19 1 0 -0.007806 -2.551410 -1.673240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487990 0.000000 3 C 2.526960 1.473215 0.000000 4 C 2.875052 2.469008 1.346705 0.000000 5 C 2.469009 2.875061 2.438180 1.458308 0.000000 6 C 1.473216 2.526964 2.832796 2.438172 1.346703 7 C 1.343597 2.486195 3.780565 4.218139 3.674794 8 C 2.486193 1.343600 2.441716 3.674802 4.218153 9 H 3.499274 2.187595 1.090229 2.129644 3.441797 10 H 3.962744 3.470727 2.134105 1.089172 2.184206 11 H 3.470727 3.962753 3.393723 2.184212 1.089171 12 H 2.187598 3.499281 3.922956 3.441798 2.129650 13 H 2.143032 2.773003 4.221854 4.920650 4.601918 14 H 2.772950 2.143002 3.453700 4.601891 4.920616 15 S 3.584334 3.583716 4.398774 5.020719 5.021443 16 O 4.323719 4.326130 4.754683 5.112243 5.110615 17 O 4.225021 4.226953 5.297444 6.096163 6.095085 18 H 2.137629 3.486998 4.664383 4.878710 4.045188 19 H 3.486986 2.137622 2.703232 4.045198 4.878720 6 7 8 9 10 6 C 0.000000 7 C 2.441707 0.000000 8 C 3.780569 2.940816 0.000000 9 H 3.922949 4.658528 2.638082 0.000000 10 H 3.393713 5.305080 4.573354 2.493093 0.000000 11 H 2.134103 4.573343 5.305094 4.305513 2.457969 12 H 1.090236 2.638069 4.658532 5.013050 4.305512 13 H 3.453715 1.081194 2.699940 4.926100 6.004541 14 H 4.221806 2.699891 1.081187 3.719248 5.562244 15 S 4.400240 3.582140 3.581546 4.853436 5.861967 16 O 4.751120 4.574153 4.579298 5.183196 5.775779 17 O 5.294922 3.827824 3.832605 5.678230 7.003011 18 H 2.703223 1.079989 4.020745 5.614246 5.937785 19 H 4.664380 4.020734 1.079976 2.439288 4.766580 11 12 13 14 15 11 H 0.000000 12 H 2.493095 0.000000 13 H 5.562262 3.719242 0.000000 14 H 6.004505 4.926044 2.081250 0.000000 15 S 5.863078 4.855839 3.531471 3.531827 0.000000 16 O 5.773441 5.177476 4.750048 4.754309 1.404940 17 O 7.001483 5.674105 3.392919 3.397540 1.406216 18 H 4.766562 2.439264 1.799484 3.722054 4.146594 19 H 5.937797 5.614241 3.722092 1.799495 4.145325 16 17 18 19 16 O 0.000000 17 O 2.631650 0.000000 18 H 5.029807 4.354680 0.000000 19 H 5.037514 4.361616 5.100620 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4291915 0.5756316 0.5508831 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0325345638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000374 -0.000001 -0.000468 Rot= 1.000000 -0.000001 -0.000051 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131183133629E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.55D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.52D-06 Max=4.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.28D-07 Max=5.74D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.10D-07 Max=1.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.88D-08 Max=2.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=5.92D-09 Max=6.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000108531 0.000003159 -0.000132254 2 6 -0.000109246 -0.000003731 -0.000133606 3 6 -0.000058560 0.000004880 -0.000062323 4 6 -0.000000750 -0.000003176 -0.000000104 5 6 -0.000000544 0.000003029 0.000000279 6 6 -0.000057694 -0.000005007 -0.000061413 7 6 -0.000157018 -0.000004483 -0.000188313 8 6 -0.000160264 0.000004385 -0.000191649 9 1 -0.000005094 0.000000526 -0.000005750 10 1 0.000005386 0.000000705 0.000002883 11 1 0.000005401 -0.000000716 0.000002914 12 1 -0.000004972 -0.000000530 -0.000005636 13 1 -0.000017672 0.000000068 -0.000018748 14 1 -0.000018020 -0.000000091 -0.000019051 15 16 0.000307188 -0.000019643 0.000532467 16 8 0.000485162 0.000011771 0.000254450 17 8 -0.000078187 0.000008849 0.000058951 18 1 -0.000013091 -0.000000309 -0.000016336 19 1 -0.000013493 0.000000313 -0.000016761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532467 RMS 0.000124730 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.012410376 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 12.95021 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917062 0.743364 -0.982324 2 6 0 -0.917793 -0.744598 -0.982202 3 6 0 -1.953848 -1.416428 -0.178704 4 6 0 -2.868884 -0.728679 0.530753 5 6 0 -2.868473 0.729627 0.530242 6 6 0 -1.952925 1.416350 -0.179544 7 6 0 -0.021123 1.469249 -1.671969 8 6 0 -0.023037 -1.471471 -1.672348 9 1 0 -1.943657 -2.506555 -0.189311 10 1 0 -3.633602 -1.228075 1.124127 11 1 0 -3.632991 1.229880 1.123150 12 1 0 -1.942070 2.506471 -0.190875 13 1 0 0.761100 1.038890 -2.281804 14 1 0 0.759125 -1.041927 -2.282824 15 16 0 2.095401 -0.003637 0.843900 16 8 0 1.915431 0.005964 2.237289 17 8 0 3.149865 0.003469 -0.086461 18 1 0 -0.012436 2.549137 -1.682592 19 1 0 -0.015430 -2.551355 -1.682829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487963 0.000000 3 C 2.526941 1.473219 0.000000 4 C 2.875052 2.469016 1.346706 0.000000 5 C 2.469018 2.875062 2.438175 1.458307 0.000000 6 C 1.473220 2.526945 2.832777 2.438166 1.346705 7 C 1.343587 2.486145 3.780529 4.218129 3.674803 8 C 2.486143 1.343590 2.441728 3.674812 4.218145 9 H 3.499248 2.187593 1.090226 2.129643 3.441790 10 H 3.962739 3.470733 2.134108 1.089166 2.184198 11 H 3.470733 3.962748 3.393713 2.184204 1.089165 12 H 2.187596 3.499256 3.922935 3.441791 2.129649 13 H 2.142945 2.772811 4.221678 4.920525 4.601853 14 H 2.772754 2.142913 3.453664 4.601824 4.920489 15 S 3.601116 3.600419 4.408868 5.026717 5.027535 16 O 4.351170 4.353806 4.778236 5.132411 5.130637 17 O 4.229647 4.231761 5.298349 6.094451 6.093277 18 H 2.137648 3.486963 4.664383 4.878757 4.045269 19 H 3.486950 2.137640 2.703316 4.045280 4.878769 6 7 8 9 10 6 C 0.000000 7 C 2.441718 0.000000 8 C 3.780534 2.940721 0.000000 9 H 3.922927 4.658479 2.638101 0.000000 10 H 3.393703 5.305065 4.573368 2.493100 0.000000 11 H 2.134105 4.573355 5.305080 4.305503 2.457956 12 H 1.090234 2.638087 4.658484 5.013026 4.305502 13 H 3.453680 1.081194 2.699671 4.925893 6.004408 14 H 4.221625 2.699618 1.081187 3.719268 5.562195 15 S 4.410527 3.602591 3.601919 4.862727 5.865088 16 O 4.774354 4.601494 4.607139 5.205161 5.792560 17 O 5.295599 3.836342 3.841587 5.679328 6.999832 18 H 2.703305 1.079975 4.020635 5.614225 5.937832 19 H 4.664379 4.020623 1.079962 2.439397 4.766680 11 12 13 14 15 11 H 0.000000 12 H 2.493102 0.000000 13 H 5.562215 3.719261 0.000000 14 H 6.004369 4.925833 2.080818 0.000000 15 S 5.866347 4.865447 3.554891 3.555289 0.000000 16 O 5.790014 5.198926 4.777198 4.781897 1.404997 17 O 6.998170 5.674832 3.405558 3.410645 1.406241 18 H 4.766660 2.439370 1.799516 3.721737 4.164468 19 H 5.937845 5.614220 3.721778 1.799528 4.163032 16 17 18 19 16 O 0.000000 17 O 2.631283 0.000000 18 H 5.054688 4.362133 0.000000 19 H 5.063144 4.369738 5.100493 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4231035 0.5736229 0.5481351 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.7843973591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000373 -0.000001 -0.000463 Rot= 1.000000 -0.000001 -0.000049 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131711762598E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.56D-03 Max=1.37D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.63D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=8.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.76D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.49D-06 Max=4.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.27D-07 Max=5.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.13D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.90D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101398 0.000002951 -0.000122780 2 6 -0.000102157 -0.000003550 -0.000124231 3 6 -0.000055907 0.000004581 -0.000059395 4 6 -0.000002772 -0.000003007 -0.000003000 5 6 -0.000002552 0.000002842 -0.000002585 6 6 -0.000054981 -0.000004709 -0.000058419 7 6 -0.000145612 -0.000004158 -0.000173409 8 6 -0.000149083 0.000004089 -0.000176953 9 1 -0.000004859 0.000000494 -0.000005464 10 1 0.000004790 0.000000660 0.000002317 11 1 0.000004806 -0.000000673 0.000002353 12 1 -0.000004727 -0.000000498 -0.000005341 13 1 -0.000016370 0.000000087 -0.000017198 14 1 -0.000016744 -0.000000107 -0.000017520 15 16 0.000291346 -0.000020741 0.000504468 16 8 0.000465564 0.000012445 0.000232875 17 8 -0.000084658 0.000009287 0.000054789 18 1 -0.000012127 -0.000000286 -0.000015027 19 1 -0.000012557 0.000000292 -0.000015481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504468 RMS 0.000117917 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.013703626 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.19457 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922259 0.743343 -0.988562 2 6 0 -0.923048 -0.744593 -0.988509 3 6 0 -1.956641 -1.416423 -0.181840 4 6 0 -2.869297 -0.728681 0.530684 5 6 0 -2.868869 0.729624 0.530192 6 6 0 -1.955669 1.416335 -0.182626 7 6 0 -0.028395 1.469194 -1.680912 8 6 0 -0.030482 -1.471435 -1.681499 9 1 0 -1.946648 -2.506547 -0.192701 10 1 0 -3.632134 -1.228069 1.126469 11 1 0 -3.631505 1.229873 1.125510 12 1 0 -1.944981 2.506454 -0.194177 13 1 0 0.752226 1.038674 -2.292687 14 1 0 0.750048 -1.041728 -2.293947 15 16 0 2.100648 -0.004071 0.853232 16 8 0 1.933126 0.006486 2.248223 17 8 0 3.147575 0.003854 -0.085632 18 1 0 -0.019701 2.549067 -1.691676 19 1 0 -0.022955 -2.551302 -1.692223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487936 0.000000 3 C 2.526922 1.473223 0.000000 4 C 2.875051 2.469025 1.346707 0.000000 5 C 2.469027 2.875063 2.438169 1.458305 0.000000 6 C 1.473224 2.526927 2.832759 2.438159 1.346706 7 C 1.343578 2.486097 3.780494 4.218120 3.674812 8 C 2.486095 1.343581 2.441740 3.674821 4.218137 9 H 3.499222 2.187590 1.090224 2.129642 3.441783 10 H 3.962732 3.470739 2.134111 1.089160 2.184189 11 H 3.470739 3.962743 3.393703 2.184197 1.089159 12 H 2.187594 3.499230 3.922914 3.441784 2.129649 13 H 2.142863 2.772627 4.221509 4.920406 4.601792 14 H 2.772566 2.142827 3.453630 4.601760 4.920367 15 S 3.617845 3.617059 4.419016 5.032837 5.033762 16 O 4.378694 4.381584 4.802100 5.153026 5.151089 17 O 4.233873 4.236193 5.299006 6.092553 6.091271 18 H 2.137667 3.486929 4.664382 4.878803 4.045347 19 H 3.486915 2.137658 2.703396 4.045359 4.878815 6 7 8 9 10 6 C 0.000000 7 C 2.441729 0.000000 8 C 3.780500 2.940630 0.000000 9 H 3.922906 4.658432 2.638119 0.000000 10 H 3.393691 5.305050 4.573381 2.493107 0.000000 11 H 2.134108 4.573367 5.305067 4.305492 2.457943 12 H 1.090232 2.638104 4.658437 5.013002 4.305491 13 H 3.453647 1.081196 2.699413 4.925693 6.004279 14 H 4.221452 2.699355 1.081188 3.719288 5.562149 15 S 4.420889 3.622874 3.622117 4.872060 5.868357 16 O 4.797856 4.628734 4.634946 5.227436 5.809869 17 O 5.296000 3.844337 3.850106 5.680201 6.996520 18 H 2.703384 1.079962 4.020529 5.614204 5.937877 19 H 4.664377 4.020516 1.079947 2.439501 4.766776 11 12 13 14 15 11 H 0.000000 12 H 2.493110 0.000000 13 H 5.562169 3.719280 0.000000 14 H 6.004238 4.925628 2.080404 0.000000 15 S 5.869781 4.875132 3.578040 3.578489 0.000000 16 O 5.807089 5.220620 4.804144 4.809338 1.405053 17 O 6.994707 5.675290 3.417550 3.423161 1.406267 18 H 4.766754 2.439472 1.799548 3.721432 4.182218 19 H 5.937891 5.614199 3.721477 1.799561 4.180600 16 17 18 19 16 O 0.000000 17 O 2.630926 0.000000 18 H 5.079474 4.369111 0.000000 19 H 5.088777 4.377467 5.100371 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4172388 0.5715938 0.5454088 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.5398322128 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000372 -0.000001 -0.000459 Rot= 1.000000 -0.000001 -0.000047 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132208980966E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.57D-03 Max=1.38D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.62D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=8.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.47D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.26D-07 Max=6.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.15D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.92D-08 Max=2.68D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.56D-09 Max=5.71D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094374 0.000002730 -0.000113455 2 6 -0.000095175 -0.000003346 -0.000115017 3 6 -0.000053301 0.000004260 -0.000056492 4 6 -0.000004842 -0.000002819 -0.000005751 5 6 -0.000004606 0.000002632 -0.000005302 6 6 -0.000052298 -0.000004393 -0.000055441 7 6 -0.000134316 -0.000003819 -0.000158807 8 6 -0.000138039 0.000003774 -0.000162577 9 1 -0.000004629 0.000000459 -0.000005181 10 1 0.000004186 0.000000610 0.000001782 11 1 0.000004202 -0.000000626 0.000001823 12 1 -0.000004487 -0.000000467 -0.000005050 13 1 -0.000015072 0.000000100 -0.000015690 14 1 -0.000015469 -0.000000113 -0.000016034 15 16 0.000276028 -0.000021899 0.000476780 16 8 0.000445992 0.000013166 0.000211299 17 8 -0.000090994 0.000009747 0.000051086 18 1 -0.000011173 -0.000000265 -0.000013746 19 1 -0.000011634 0.000000269 -0.000014227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476780 RMS 0.000111239 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 9 Maximum DWI gradient std dev = 0.015229712 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24436 NET REACTION COORDINATE UP TO THIS POINT = 13.43893 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.927403 0.743321 -0.994694 2 6 0 -0.928257 -0.744587 -0.994717 3 6 0 -1.959480 -1.416419 -0.185016 4 6 0 -2.869840 -0.728683 0.530449 5 6 0 -2.869392 0.729620 0.529979 6 6 0 -1.958452 1.416320 -0.185738 7 6 0 -0.035526 1.469140 -1.689617 8 6 0 -0.037810 -1.471402 -1.690442 9 1 0 -1.949684 -2.506540 -0.196125 10 1 0 -3.630868 -1.228063 1.128538 11 1 0 -3.630218 1.229866 1.127600 12 1 0 -1.947926 2.506436 -0.197501 13 1 0 0.743557 1.038466 -2.303245 14 1 0 0.741151 -1.041539 -2.304777 15 16 0 2.105883 -0.004561 0.862584 16 8 0 1.951155 0.007076 2.259099 17 8 0 3.144950 0.004286 -0.085001 18 1 0 -0.026817 2.549000 -1.700505 19 1 0 -0.030366 -2.551253 -1.701405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487909 0.000000 3 C 2.526904 1.473227 0.000000 4 C 2.875051 2.469034 1.346709 0.000000 5 C 2.469036 2.875064 2.438164 1.458303 0.000000 6 C 1.473227 2.526909 2.832740 2.438153 1.346707 7 C 1.343569 2.486050 3.780461 4.218111 3.674819 8 C 2.486049 1.343572 2.441751 3.674830 4.218130 9 H 3.499196 2.187588 1.090221 2.129641 3.441776 10 H 3.962726 3.470745 2.134113 1.089154 2.184180 11 H 3.470744 3.962738 3.393693 2.184188 1.089152 12 H 2.187592 3.499205 3.922893 3.441778 2.129649 13 H 2.142784 2.772451 4.221347 4.920292 4.601733 14 H 2.772385 2.142746 3.453597 4.601699 4.920251 15 S 3.634506 3.633622 4.429220 5.039096 5.040140 16 O 4.406282 4.409459 4.826293 5.174124 5.172001 17 O 4.237662 4.240213 5.299398 6.090461 6.089058 18 H 2.137686 3.486897 4.664381 4.878846 4.045422 19 H 3.486881 2.137676 2.703473 4.045435 4.878860 6 7 8 9 10 6 C 0.000000 7 C 2.441739 0.000000 8 C 3.780467 2.940543 0.000000 9 H 3.922884 4.658386 2.638135 0.000000 10 H 3.393680 5.305035 4.573394 2.493114 0.000000 11 H 2.134110 4.573378 5.305054 4.305482 2.457930 12 H 1.090231 2.638118 4.658391 5.012977 4.305481 13 H 3.453616 1.081198 2.699166 4.925502 6.004156 14 H 4.221285 2.699103 1.081189 3.719306 5.562103 15 S 4.431332 3.642960 3.642112 4.881433 5.871798 16 O 4.821641 4.655845 4.662698 5.250041 5.827754 17 O 5.296103 3.851755 3.858116 5.680836 6.993074 18 H 2.703460 1.079949 4.020429 5.614184 5.937919 19 H 4.664376 4.020414 1.079933 2.439600 4.766868 11 12 13 14 15 11 H 0.000000 12 H 2.493117 0.000000 13 H 5.562126 3.719298 0.000000 14 H 6.004112 4.925431 2.080007 0.000000 15 S 5.873406 4.884901 3.600875 3.601388 0.000000 16 O 5.824709 5.242568 4.830842 4.836597 1.405109 17 O 6.991091 5.675456 3.428822 3.435026 1.406292 18 H 4.766844 2.439568 1.799578 3.721140 4.199822 19 H 5.937935 5.614177 3.721190 1.799593 4.198005 16 17 18 19 16 O 0.000000 17 O 2.630582 0.000000 18 H 5.104137 4.375560 0.000000 19 H 5.114398 4.384767 5.100254 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4116074 0.5695439 0.5427052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.2990513889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000370 -0.000001 -0.000453 Rot= 1.000000 -0.000002 -0.000044 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132675446376E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.58D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.44D-06 Max=4.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.18D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=2.93D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.71D-09 Max=5.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087472 0.000002473 -0.000104314 2 6 -0.000088331 -0.000003150 -0.000105993 3 6 -0.000050757 0.000003918 -0.000053638 4 6 -0.000006941 -0.000002612 -0.000008348 5 6 -0.000006695 0.000002406 -0.000007850 6 6 -0.000049684 -0.000004050 -0.000052504 7 6 -0.000123186 -0.000003463 -0.000144549 8 6 -0.000127170 0.000003456 -0.000148577 9 1 -0.000004404 0.000000429 -0.000004902 10 1 0.000003573 0.000000557 0.000001284 11 1 0.000003594 -0.000000575 0.000001324 12 1 -0.000004252 -0.000000428 -0.000004760 13 1 -0.000013773 0.000000100 -0.000014228 14 1 -0.000014207 -0.000000124 -0.000014589 15 16 0.000261327 -0.000023129 0.000449487 16 8 0.000426503 0.000013942 0.000189751 17 8 -0.000097165 0.000010230 0.000047910 18 1 -0.000010233 -0.000000235 -0.000012492 19 1 -0.000010727 0.000000254 -0.000013011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449487 RMS 0.000104726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 15 Maximum DWI gradient std dev = 0.017036750 at pt 191 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.68328 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932485 0.743299 -1.000704 2 6 0 -0.933413 -0.744583 -1.000816 3 6 0 -1.962372 -1.416416 -0.188233 4 6 0 -2.870529 -0.728685 0.530033 5 6 0 -2.870059 0.729616 0.529589 6 6 0 -1.961279 1.416304 -0.188882 7 6 0 -0.042495 1.469089 -1.698058 8 6 0 -0.045006 -1.471372 -1.699154 9 1 0 -1.952771 -2.506534 -0.199586 10 1 0 -3.629830 -1.228058 1.130309 11 1 0 -3.629157 1.229858 1.129395 12 1 0 -1.950908 2.506418 -0.200847 13 1 0 0.735127 1.038266 -2.313437 14 1 0 0.732458 -1.041358 -2.315282 15 16 0 2.111108 -0.005115 0.871950 16 8 0 1.969539 0.007747 2.269904 17 8 0 3.141965 0.004772 -0.084587 18 1 0 -0.033761 2.548934 -1.709052 19 1 0 -0.037650 -2.551208 -1.710356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487883 0.000000 3 C 2.526885 1.473230 0.000000 4 C 2.875050 2.469042 1.346710 0.000000 5 C 2.469044 2.875065 2.438158 1.458301 0.000000 6 C 1.473231 2.526891 2.832721 2.438146 1.346708 7 C 1.343561 2.486006 3.780428 4.218101 3.674827 8 C 2.486004 1.343564 2.441761 3.674839 4.218124 9 H 3.499169 2.187585 1.090219 2.129640 3.441769 10 H 3.962719 3.470750 2.134115 1.089148 2.184171 11 H 3.470750 3.962733 3.393682 2.184180 1.089146 12 H 2.187589 3.499180 3.922871 3.441771 2.129649 13 H 2.142709 2.772283 4.221192 4.920183 4.601677 14 H 2.772210 2.142667 3.453565 4.601641 4.920139 15 S 3.651084 3.650093 4.439482 5.045510 5.046689 16 O 4.433921 4.437425 4.850835 5.195743 5.193409 17 O 4.240971 4.243786 5.299507 6.088169 6.086628 18 H 2.137704 3.486865 4.664379 4.878888 4.045494 19 H 3.486848 2.137693 2.703547 4.045508 4.878903 6 7 8 9 10 6 C 0.000000 7 C 2.441747 0.000000 8 C 3.780436 2.940462 0.000000 9 H 3.922862 4.658341 2.638149 0.000000 10 H 3.393668 5.305020 4.573405 2.493120 0.000000 11 H 2.134112 4.573387 5.305042 4.305471 2.457916 12 H 1.090229 2.638131 4.658347 5.012952 4.305470 13 H 3.453586 1.081201 2.698932 4.925319 6.004038 14 H 4.221125 2.698863 1.081191 3.719322 5.562060 15 S 4.441862 3.662817 3.661872 4.890848 5.875433 16 O 4.845719 4.682791 4.690374 5.272997 5.846266 17 O 5.295885 3.858536 3.865567 5.681216 6.989496 18 H 2.703533 1.079937 4.020334 5.614164 5.937959 19 H 4.664374 4.020318 1.079919 2.439695 4.766956 11 12 13 14 15 11 H 0.000000 12 H 2.493124 0.000000 13 H 5.562084 3.719314 0.000000 14 H 6.003991 4.925242 2.079627 0.000000 15 S 5.877251 4.894759 3.623349 3.623938 0.000000 16 O 5.842919 5.264777 4.857238 4.863633 1.405164 17 O 6.987322 5.675307 3.439295 3.446174 1.406316 18 H 4.766929 2.439660 1.799609 3.720861 4.217251 19 H 5.937977 5.614157 3.720915 1.799624 4.215216 16 17 18 19 16 O 0.000000 17 O 2.630251 0.000000 18 H 5.128639 4.381425 0.000000 19 H 5.139993 4.391595 5.100144 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4062206 0.5674730 0.5400260 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 321.0622969392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000368 -0.000001 -0.000447 Rot= 1.000000 -0.000002 -0.000041 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133111938279E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.59D-03 Max=1.39D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.10D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.42D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.25D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.20D-07 Max=1.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=2.95D-08 Max=2.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.78D-09 Max=5.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080730 0.000002212 -0.000095386 2 6 -0.000081645 -0.000002919 -0.000097193 3 6 -0.000048292 0.000003554 -0.000050825 4 6 -0.000009076 -0.000002396 -0.000010783 5 6 -0.000008808 0.000002166 -0.000010244 6 6 -0.000047131 -0.000003693 -0.000049600 7 6 -0.000112249 -0.000003105 -0.000130682 8 6 -0.000116534 0.000003121 -0.000134989 9 1 -0.000004190 0.000000390 -0.000004630 10 1 0.000002956 0.000000501 0.000000814 11 1 0.000002977 -0.000000522 0.000000860 12 1 -0.000004025 -0.000000392 -0.000004478 13 1 -0.000012489 0.000000104 -0.000012811 14 1 -0.000012952 -0.000000122 -0.000013199 15 16 0.000247319 -0.000024437 0.000422669 16 8 0.000407165 0.000014781 0.000168260 17 8 -0.000103141 0.000010740 0.000045324 18 1 -0.000009311 -0.000000212 -0.000011276 19 1 -0.000009844 0.000000229 -0.000011830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422669 RMS 0.000098408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 147 Maximum DWI gradient std dev = 0.019182564 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 13.92763 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937495 0.743276 -1.006578 2 6 0 -0.938510 -0.744580 -1.006792 3 6 0 -1.965323 -1.416414 -0.191493 4 6 0 -2.871387 -0.728689 0.529420 5 6 0 -2.870891 0.729610 0.529006 6 6 0 -1.964156 1.416287 -0.192058 7 6 0 -0.049280 1.469038 -1.706203 8 6 0 -0.052051 -1.471345 -1.707611 9 1 0 -1.955916 -2.506528 -0.203087 10 1 0 -3.629053 -1.228054 1.131753 11 1 0 -3.628351 1.229849 1.130868 12 1 0 -1.953932 2.506399 -0.204214 13 1 0 0.726970 1.038073 -2.323220 14 1 0 0.723998 -1.041187 -2.325423 15 16 0 2.116322 -0.005746 0.881325 16 8 0 1.988297 0.008512 2.280625 17 8 0 3.138593 0.005321 -0.084406 18 1 0 -0.040509 2.548871 -1.717282 19 1 0 -0.044788 -2.551165 -1.719052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487857 0.000000 3 C 2.526866 1.473234 0.000000 4 C 2.875049 2.469051 1.346712 0.000000 5 C 2.469053 2.875066 2.438153 1.458299 0.000000 6 C 1.473234 2.526873 2.832701 2.438139 1.346710 7 C 1.343552 2.485963 3.780397 4.218092 3.674833 8 C 2.485962 1.343557 2.441770 3.674847 4.218117 9 H 3.499143 2.187582 1.090216 2.129640 3.441762 10 H 3.962711 3.470755 2.134117 1.089141 2.184162 11 H 3.470754 3.962727 3.393672 2.184171 1.089139 12 H 2.187587 3.499154 3.922850 3.441764 2.129649 13 H 2.142638 2.772122 4.221044 4.920079 4.601624 14 H 2.772043 2.142592 3.453535 4.601584 4.920032 15 S 3.667562 3.666451 4.449804 5.052101 5.053431 16 O 4.461597 4.465474 4.875745 5.217922 5.215348 17 O 4.243757 4.246871 5.299317 6.085672 6.083975 18 H 2.137722 3.486836 4.664378 4.878928 4.045562 19 H 3.486817 2.137710 2.703618 4.045579 4.878945 6 7 8 9 10 6 C 0.000000 7 C 2.441755 0.000000 8 C 3.780406 2.940385 0.000000 9 H 3.922839 4.658298 2.638161 0.000000 10 H 3.393656 5.305005 4.573415 2.493127 0.000000 11 H 2.134113 4.573395 5.305029 4.305460 2.457903 12 H 1.090228 2.638141 4.658305 5.012928 4.305459 13 H 3.453557 1.081205 2.698709 4.925143 6.003924 14 H 4.220971 2.698633 1.081194 3.719338 5.562018 15 S 4.452486 3.682407 3.681360 4.900305 5.879293 16 O 4.870101 4.709528 4.717946 5.296326 5.865460 17 O 5.295324 3.864612 3.872408 5.681328 6.985792 18 H 2.703603 1.079925 4.020245 5.614145 5.937997 19 H 4.664372 4.020227 1.079905 2.439785 4.767040 11 12 13 14 15 11 H 0.000000 12 H 2.493132 0.000000 13 H 5.562044 3.719329 0.000000 14 H 6.003874 4.925059 2.079263 0.000000 15 S 5.881347 4.904716 3.645403 3.646085 0.000000 16 O 5.861770 5.287252 4.883270 4.890399 1.405217 17 O 6.983401 5.674817 3.448882 3.456531 1.406341 18 H 4.767010 2.439747 1.799638 3.720594 4.234471 19 H 5.938016 5.614136 3.720654 1.799654 4.232200 16 17 18 19 16 O 0.000000 17 O 2.629935 0.000000 18 H 5.152935 4.386641 0.000000 19 H 5.165539 4.397909 5.100039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4010924 0.5653808 0.5373726 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.8298492624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000366 -0.000001 -0.000439 Rot= 1.000000 -0.000002 -0.000039 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133519354715E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.60D-03 Max=1.40D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.05D-05 Max=8.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.39D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.24D-07 Max=6.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.21D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.97D-08 Max=2.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.80D-09 Max=5.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074178 0.000001927 -0.000086700 2 6 -0.000075151 -0.000002670 -0.000088647 3 6 -0.000045922 0.000003166 -0.000048076 4 6 -0.000011236 -0.000002165 -0.000013059 5 6 -0.000010943 0.000001907 -0.000012471 6 6 -0.000044659 -0.000003314 -0.000046754 7 6 -0.000101545 -0.000002738 -0.000117239 8 6 -0.000106164 0.000002776 -0.000121856 9 1 -0.000003984 0.000000348 -0.000004364 10 1 0.000002335 0.000000442 0.000000379 11 1 0.000002358 -0.000000466 0.000000431 12 1 -0.000003805 -0.000000353 -0.000004198 13 1 -0.000011219 0.000000102 -0.000011443 14 1 -0.000011717 -0.000000114 -0.000011864 15 16 0.000234109 -0.000025845 0.000396413 16 8 0.000388029 0.000015696 0.000146842 17 8 -0.000108911 0.000011285 0.000043391 18 1 -0.000008412 -0.000000188 -0.000010097 19 1 -0.000008984 0.000000204 -0.000010690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396413 RMS 0.000092317 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000003 at pt 155 Maximum DWI gradient std dev = 0.021736747 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.17198 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942424 0.743252 -1.012296 2 6 0 -0.943538 -0.744578 -1.012627 3 6 0 -1.968343 -1.416412 -0.194799 4 6 0 -2.872435 -0.728693 0.528592 5 6 0 -2.871908 0.729604 0.528213 6 6 0 -1.967089 1.416270 -0.195266 7 6 0 -0.055852 1.468989 -1.714014 8 6 0 -0.058925 -1.471323 -1.715782 9 1 0 -1.959128 -2.506523 -0.206631 10 1 0 -3.628572 -1.228050 1.132839 11 1 0 -3.627837 1.229839 1.131988 12 1 0 -1.957002 2.506379 -0.207601 13 1 0 0.719128 1.037888 -2.332540 14 1 0 0.715806 -1.041024 -2.335157 15 16 0 2.121525 -0.006465 0.890700 16 8 0 2.007451 0.009388 2.291242 17 8 0 3.134806 0.005944 -0.084476 18 1 0 -0.047033 2.548810 -1.725158 19 1 0 -0.051763 -2.551127 -1.727465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526848 1.473237 0.000000 4 C 2.875048 2.469059 1.346713 0.000000 5 C 2.469061 2.875067 2.438147 1.458297 0.000000 6 C 1.473237 2.526856 2.832682 2.438132 1.346711 7 C 1.343545 2.485923 3.780367 4.218083 3.674839 8 C 2.485921 1.343550 2.441778 3.674855 4.218112 9 H 3.499117 2.187578 1.090214 2.129639 3.441755 10 H 3.962704 3.470760 2.134119 1.089134 2.184152 11 H 3.470759 3.962721 3.393661 2.184163 1.089132 12 H 2.187584 3.499129 3.922829 3.441757 2.129649 13 H 2.142570 2.771969 4.220903 4.919980 4.601574 14 H 2.771882 2.142519 3.453506 4.601531 4.919929 15 S 3.683919 3.682673 4.460189 5.058891 5.060393 16 O 4.489285 4.493590 4.901045 5.240704 5.237855 17 O 4.245972 4.249429 5.298811 6.082967 6.081093 18 H 2.137741 3.486807 4.664377 4.878966 4.045628 19 H 3.486786 2.137727 2.703686 4.045646 4.878985 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780377 2.940314 0.000000 9 H 3.922817 4.658257 2.638172 0.000000 10 H 3.393643 5.304990 4.573424 2.493134 0.000000 11 H 2.134115 4.573401 5.305017 4.305449 2.457889 12 H 1.090226 2.638149 4.658264 5.012903 4.305448 13 H 3.453530 1.081211 2.698498 4.924976 6.003816 14 H 4.220823 2.698415 1.081198 3.719352 5.561977 15 S 4.463212 3.701685 3.700530 4.909802 5.883410 16 O 4.894793 4.736004 4.745382 5.320048 5.885397 17 O 5.294396 3.869909 3.878581 5.681160 6.981968 18 H 2.703670 1.079914 4.020161 5.614126 5.938032 19 H 4.664370 4.020141 1.079892 2.439870 4.767120 11 12 13 14 15 11 H 0.000000 12 H 2.493139 0.000000 13 H 5.562005 3.719342 0.000000 14 H 6.003761 4.924883 2.078916 0.000000 15 S 5.885732 4.914778 3.666970 3.667767 0.000000 16 O 5.881313 5.309997 4.908864 4.916836 1.405269 17 O 6.979331 5.673963 3.457485 3.466017 1.406365 18 H 4.767087 2.439828 1.799667 3.720340 4.251445 19 H 5.938054 5.614116 3.720405 1.799684 4.248915 16 17 18 19 16 O 0.000000 17 O 2.629635 0.000000 18 H 5.176971 4.391139 0.000000 19 H 5.191011 4.403663 5.099940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3962386 0.5632669 0.5347469 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 320.6020332586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Exercise 3\CHELIRCPM6.chk" B after Tr= -0.000364 -0.000001 -0.000431 Rot= 1.000000 -0.000002 -0.000035 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.133898707479E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.48D-02 Max=2.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.61D-03 Max=1.41D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.58D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.00D-05 Max=8.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.37D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=5.23D-07 Max=6.98D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.23D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=2.99D-08 Max=2.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=6.81D-09 Max=5.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067828 0.000001617 -0.000078275 2 6 -0.000068885 -0.000002414 -0.000080381 3 6 -0.000043653 0.000002760 -0.000045408 4 6 -0.000013409 -0.000001921 -0.000015172 5 6 -0.000013094 0.000001639 -0.000014530 6 6 -0.000042288 -0.000002916 -0.000043973 7 6 -0.000091124 -0.000002365 -0.000104245 8 6 -0.000096097 0.000002425 -0.000109219 9 1 -0.000003787 0.000000308 -0.000004104 10 1 0.000001713 0.000000380 -0.000000018 11 1 0.000001739 -0.000000408 0.000000037 12 1 -0.000003594 -0.000000311 -0.000003925 13 1 -0.000009967 0.000000092 -0.000010131 14 1 -0.000010505 -0.000000108 -0.000010582 15 16 0.000221767 -0.000027367 0.000370778 16 8 0.000369154 0.000016698 0.000125526 17 8 -0.000114452 0.000011868 0.000042175 18 1 -0.000007536 -0.000000160 -0.000008956 19 1 -0.000008154 0.000000182 -0.000009597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370778 RMS 0.000086482 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000004 at pt 167 Maximum DWI gradient std dev = 0.024777451 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24435 NET REACTION COORDINATE UP TO THIS POINT = 14.41633 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.004002 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.01739 -14.41633 2 -0.01735 -14.17198 3 -0.01731 -13.92763 4 -0.01727 -13.68328 5 -0.01722 -13.43893 6 -0.01717 -13.19457 7 -0.01712 -12.95021 8 -0.01706 -12.70585 9 -0.01700 -12.46149 10 -0.01694 -12.21713 11 -0.01688 -11.97277 12 -0.01681 -11.72841 13 -0.01673 -11.48405 14 -0.01666 -11.23969 15 -0.01658 -10.99532 16 -0.01650 -10.75096 17 -0.01641 -10.50660 18 -0.01632 -10.26223 19 -0.01623 -10.01787 20 -0.01614 -9.77351 21 -0.01604 -9.52914 22 -0.01593 -9.28478 23 -0.01583 -9.04042 24 -0.01572 -8.79605 25 -0.01560 -8.55169 26 -0.01549 -8.30733 27 -0.01536 -8.06297 28 -0.01523 -7.81861 29 -0.01510 -7.57424 30 -0.01495 -7.32988 31 -0.01480 -7.08552 32 -0.01464 -6.84116 33 -0.01447 -6.59680 34 -0.01429 -6.35244 35 -0.01409 -6.10808 36 -0.01389 -5.86372 37 -0.01366 -5.61935 38 -0.01342 -5.37500 39 -0.01315 -5.13064 40 -0.01286 -4.88629 41 -0.01255 -4.64195 42 -0.01221 -4.39762 43 -0.01184 -4.15329 44 -0.01143 -3.90898 45 -0.01098 -3.66467 46 -0.01049 -3.42037 47 -0.00995 -3.17607 48 -0.00935 -2.93177 49 -0.00869 -2.68747 50 -0.00797 -2.44317 51 -0.00719 -2.19886 52 -0.00634 -1.95454 53 -0.00543 -1.71022 54 -0.00448 -1.46589 55 -0.00351 -1.22156 56 -0.00254 -0.97723 57 -0.00162 -0.73290 58 -0.00082 -0.48859 59 -0.00023 -0.24431 60 0.00000 0.00000 61 -0.00030 0.24431 62 -0.00137 0.48859 63 -0.00340 0.73291 64 -0.00648 0.97725 65 -0.01053 1.22158 66 -0.01537 1.46592 67 -0.02078 1.71025 68 -0.02656 1.95458 69 -0.03253 2.19891 70 -0.03855 2.44324 71 -0.04449 2.68757 72 -0.05025 2.93190 73 -0.05573 3.17623 74 -0.06083 3.42054 75 -0.06549 3.66484 76 -0.06964 3.90910 77 -0.07325 4.15330 78 -0.07630 4.39738 79 -0.07883 4.64130 80 -0.08092 4.88513 81 -0.08266 5.12903 82 -0.08413 5.37306 83 -0.08539 5.61717 84 -0.08647 5.86127 85 -0.08739 6.10531 86 -0.08821 6.34931 87 -0.08894 6.59335 88 -0.08962 6.83745 89 -0.09025 7.08165 90 -0.09086 7.32592 91 -0.09144 7.57023 92 -0.09201 7.81456 93 -0.09256 8.05891 94 -0.09309 8.30327 95 -0.09361 8.54763 96 -0.09412 8.79198 97 -0.09461 9.03635 98 -0.09509 9.28071 99 -0.09555 9.52507 100 -0.09600 9.76943 101 -0.09644 10.01379 102 -0.09687 10.25815 103 -0.09728 10.50252 104 -0.09768 10.74688 105 -0.09807 10.99124 106 -0.09844 11.23560 107 -0.09880 11.47997 108 -0.09916 11.72433 109 -0.09950 11.96869 110 -0.09982 12.21305 111 -0.10014 12.45742 112 -0.10045 12.70178 113 -0.10074 12.94614 114 -0.10103 13.19050 115 -0.10130 13.43487 116 -0.10156 13.67923 117 -0.10182 13.92359 118 -0.10206 14.16795 119 -0.10230 14.41232 120 -0.10252 14.65668 121 -0.10274 14.90104 122 -0.10295 15.14540 123 -0.10314 15.38977 124 -0.10333 15.63413 125 -0.10351 15.87849 126 -0.10368 16.12285 127 -0.10385 16.36721 128 -0.10400 16.61158 129 -0.10415 16.85594 130 -0.10429 17.10030 131 -0.10442 17.34466 132 -0.10455 17.58903 133 -0.10467 17.83339 134 -0.10478 18.07775 135 -0.10488 18.32211 136 -0.10498 18.56648 137 -0.10507 18.81084 138 -0.10515 19.05520 139 -0.10522 19.29957 140 -0.10529 19.54393 141 -0.10536 19.78829 142 -0.10541 20.03266 143 -0.10546 20.27702 144 -0.10551 20.52139 145 -0.10555 20.76576 -------------------------------------------------------------------------- Total number of points: 144 Total number of gradient calculations: 145 Total number of Hessian calculations: 145 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942424 0.743252 -1.012296 2 6 0 -0.943538 -0.744578 -1.012627 3 6 0 -1.968343 -1.416412 -0.194799 4 6 0 -2.872435 -0.728693 0.528592 5 6 0 -2.871908 0.729604 0.528213 6 6 0 -1.967089 1.416270 -0.195266 7 6 0 -0.055852 1.468989 -1.714014 8 6 0 -0.058925 -1.471323 -1.715782 9 1 0 -1.959128 -2.506523 -0.206631 10 1 0 -3.628572 -1.228050 1.132839 11 1 0 -3.627837 1.229839 1.131988 12 1 0 -1.957002 2.506379 -0.207601 13 1 0 0.719128 1.037888 -2.332540 14 1 0 0.715806 -1.041024 -2.335157 15 16 0 2.121525 -0.006465 0.890700 16 8 0 2.007451 0.009388 2.291242 17 8 0 3.134806 0.005944 -0.084476 18 1 0 -0.047033 2.548810 -1.725158 19 1 0 -0.051763 -2.551127 -1.727465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487831 0.000000 3 C 2.526848 1.473237 0.000000 4 C 2.875048 2.469059 1.346713 0.000000 5 C 2.469061 2.875067 2.438147 1.458297 0.000000 6 C 1.473237 2.526856 2.832682 2.438132 1.346711 7 C 1.343545 2.485923 3.780367 4.218083 3.674839 8 C 2.485921 1.343550 2.441778 3.674855 4.218112 9 H 3.499117 2.187578 1.090214 2.129639 3.441755 10 H 3.962704 3.470760 2.134119 1.089134 2.184152 11 H 3.470759 3.962721 3.393661 2.184163 1.089132 12 H 2.187584 3.499129 3.922829 3.441757 2.129649 13 H 2.142570 2.771969 4.220903 4.919980 4.601574 14 H 2.771882 2.142519 3.453506 4.601531 4.919929 15 S 3.683919 3.682673 4.460189 5.058891 5.060393 16 O 4.489285 4.493590 4.901045 5.240704 5.237855 17 O 4.245972 4.249429 5.298811 6.082967 6.081093 18 H 2.137741 3.486807 4.664377 4.878966 4.045628 19 H 3.486786 2.137727 2.703686 4.045646 4.878985 6 7 8 9 10 6 C 0.000000 7 C 2.441762 0.000000 8 C 3.780377 2.940314 0.000000 9 H 3.922817 4.658257 2.638172 0.000000 10 H 3.393643 5.304990 4.573424 2.493134 0.000000 11 H 2.134115 4.573401 5.305017 4.305449 2.457889 12 H 1.090226 2.638149 4.658264 5.012903 4.305448 13 H 3.453530 1.081211 2.698498 4.924976 6.003816 14 H 4.220823 2.698415 1.081198 3.719352 5.561977 15 S 4.463212 3.701685 3.700530 4.909802 5.883410 16 O 4.894793 4.736004 4.745382 5.320048 5.885397 17 O 5.294396 3.869909 3.878581 5.681160 6.981968 18 H 2.703670 1.079914 4.020161 5.614126 5.938032 19 H 4.664370 4.020141 1.079892 2.439870 4.767120 11 12 13 14 15 11 H 0.000000 12 H 2.493139 0.000000 13 H 5.562005 3.719342 0.000000 14 H 6.003761 4.924883 2.078916 0.000000 15 S 5.885732 4.914778 3.666970 3.667767 0.000000 16 O 5.881313 5.309997 4.908864 4.916836 1.405269 17 O 6.979331 5.673963 3.457485 3.466017 1.406365 18 H 4.767087 2.439828 1.799667 3.720340 4.251445 19 H 5.938054 5.614116 3.720405 1.799684 4.248915 16 17 18 19 16 O 0.000000 17 O 2.629635 0.000000 18 H 5.176971 4.391139 0.000000 19 H 5.191011 4.403663 5.099940 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3962386 0.5632669 0.5347469 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 Alpha occ. eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 Alpha occ. eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56232 -0.54734 Alpha occ. eigenvalues -- -0.54249 -0.53174 -0.52822 -0.51053 -0.49753 Alpha occ. eigenvalues -- -0.49089 -0.45240 -0.44290 -0.44192 -0.43091 Alpha occ. eigenvalues -- -0.40443 -0.40332 -0.35284 -0.32380 Alpha virt. eigenvalues -- -0.03312 -0.01611 0.01398 0.03362 0.03434 Alpha virt. eigenvalues -- 0.08980 0.11231 0.13537 0.13852 0.14949 Alpha virt. eigenvalues -- 0.16351 0.18498 0.19250 0.19411 0.20736 Alpha virt. eigenvalues -- 0.21035 0.21336 0.21540 0.21852 0.22034 Alpha virt. eigenvalues -- 0.22264 0.22367 0.23563 0.30593 0.31318 Alpha virt. eigenvalues -- 0.31589 0.32845 0.35398 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18904 -1.12186 -1.09415 -1.01718 -0.99465 1 1 C 1S 0.00108 0.00951 0.39487 -0.29800 0.30603 2 1PX 0.00118 0.00198 -0.03838 -0.14470 -0.00064 3 1PY -0.00020 -0.00093 -0.04477 0.01642 0.20502 4 1PZ 0.00018 -0.00096 0.03215 0.11367 0.00193 5 2 C 1S 0.00104 0.00951 0.39492 -0.29806 -0.30592 6 1PX 0.00115 0.00199 -0.03831 -0.14466 0.00097 7 1PY 0.00022 0.00093 0.04478 -0.01621 0.20504 8 1PZ 0.00017 -0.00096 0.03217 0.11377 -0.00183 9 3 C 1S 0.00000 0.00420 0.34883 0.14056 -0.37624 10 1PX 0.00023 0.00097 0.00425 -0.14030 -0.03195 11 1PY 0.00002 0.00139 0.11781 0.05652 -0.00117 12 1PZ -0.00003 -0.00083 -0.00277 0.11200 0.02500 13 4 C 1S -0.00012 0.00278 0.33121 0.37185 -0.17152 14 1PX 0.00002 0.00104 0.09028 0.02343 -0.06558 15 1PY 0.00000 0.00039 0.04636 0.06093 0.11827 16 1PZ 0.00002 -0.00090 -0.07203 -0.01877 0.05237 17 5 C 1S -0.00012 0.00278 0.33116 0.37181 0.17153 18 1PX 0.00002 0.00104 0.09025 0.02339 0.06572 19 1PY 0.00000 -0.00039 -0.04649 -0.06098 0.11818 20 1PZ 0.00002 -0.00090 -0.07197 -0.01874 -0.05241 21 6 C 1S 0.00002 0.00420 0.34876 0.14056 0.37627 22 1PX 0.00024 0.00096 0.00416 -0.14035 0.03201 23 1PY -0.00002 -0.00139 -0.11781 -0.05636 -0.00124 24 1PZ -0.00004 -0.00083 -0.00271 0.11194 -0.02496 25 7 C 1S 0.00157 0.00851 0.19149 -0.33301 0.30889 26 1PX 0.00075 0.00003 -0.06950 0.05139 -0.08721 27 1PY -0.00068 -0.00273 -0.06278 0.08562 -0.00880 28 1PZ 0.00066 0.00154 0.05563 -0.04138 0.06983 29 8 C 1S 0.00150 0.00852 0.19153 -0.33310 -0.30883 30 1PX 0.00074 0.00003 -0.06936 0.05121 0.08709 31 1PY 0.00067 0.00273 0.06286 -0.08568 -0.00887 32 1PZ 0.00063 0.00155 0.05575 -0.04152 -0.06992 33 9 H 1S 0.00004 0.00141 0.10910 0.03294 -0.17367 34 10 H 1S -0.00005 0.00069 0.09723 0.14312 -0.06869 35 11 H 1S -0.00005 0.00069 0.09720 0.14309 0.06869 36 12 H 1S 0.00005 0.00140 0.10906 0.03294 0.17366 37 13 H 1S 0.00167 0.00538 0.06854 -0.14795 0.09079 38 14 H 1S 0.00164 0.00537 0.06856 -0.14799 -0.09077 39 15 S 1S 0.63470 0.00557 0.00208 -0.00332 -0.00007 40 1PX 0.18372 0.21353 -0.00953 0.01005 0.00000 41 1PY 0.00585 -0.00060 0.00001 0.00000 0.00305 42 1PZ 0.09202 -0.44675 0.00461 0.00059 -0.00001 43 1D 0 0.08977 -0.05039 0.00080 -0.00050 -0.00001 44 1D+1 -0.07490 -0.04878 0.00124 -0.00123 0.00001 45 1D-1 0.00061 -0.00198 0.00004 -0.00002 -0.00012 46 1D+2 0.03127 0.02974 -0.00059 0.00055 0.00000 47 1D-2 0.00056 0.00084 -0.00002 0.00002 -0.00008 48 16 O 1S 0.45518 -0.58096 0.00926 -0.00461 -0.00003 49 1PX 0.05042 0.00372 -0.00127 0.00181 0.00000 50 1PY -0.00216 0.00247 -0.00003 0.00001 0.00074 51 1PZ -0.25626 0.17745 -0.00305 0.00168 0.00001 52 17 O 1S 0.44518 0.58843 -0.01265 0.01082 -0.00002 53 1PX -0.16424 -0.14301 0.00144 0.00081 0.00000 54 1PY -0.00146 -0.00208 0.00004 -0.00003 0.00101 55 1PZ 0.19915 0.11296 -0.00338 0.00370 -0.00001 56 18 H 1S 0.00059 0.00281 0.06347 -0.11309 0.13998 57 19 H 1S 0.00056 0.00281 0.06349 -0.11314 -0.13999 6 7 8 9 10 O O O O O Eigenvalues -- -0.90693 -0.84011 -0.77172 -0.73763 -0.72375 1 1 C 1S 0.14306 -0.16695 -0.22386 0.00414 -0.19714 2 1PX 0.13048 0.19245 -0.02883 -0.00203 0.12825 3 1PY 0.09473 0.07105 0.31050 -0.00070 -0.11178 4 1PZ -0.10290 -0.15339 0.02175 -0.00619 -0.10270 5 2 C 1S -0.14301 -0.16700 -0.22394 0.00424 0.19706 6 1PX -0.13013 0.19222 -0.02925 -0.00209 -0.12812 7 1PY 0.09488 -0.07124 -0.31042 0.00064 -0.11174 8 1PZ 0.10312 -0.15360 0.02164 -0.00618 0.10290 9 3 C 1S 0.28579 -0.20991 0.27561 -0.00419 0.14151 10 1PX -0.15026 -0.12389 -0.02806 0.00014 0.22344 11 1PY 0.01432 -0.01242 -0.20763 0.00210 -0.01771 12 1PZ 0.12020 0.09866 0.02210 -0.00237 -0.17813 13 4 C 1S 0.28999 0.28514 -0.09216 0.00208 -0.23897 14 1PX 0.05705 -0.14790 0.08399 -0.00306 0.06628 15 1PY -0.19030 0.12363 -0.20393 0.00371 0.14434 16 1PZ -0.04563 0.11819 -0.06734 0.00138 -0.05288 17 5 C 1S -0.29007 0.28507 -0.09216 0.00218 0.23905 18 1PX -0.05720 -0.14799 0.08417 -0.00308 -0.06624 19 1PY -0.19019 -0.12349 0.20382 -0.00365 0.14439 20 1PZ 0.04573 0.11822 -0.06742 0.00140 0.05281 21 6 C 1S -0.28582 -0.20988 0.27563 -0.00424 -0.14151 22 1PX 0.15036 -0.12383 -0.02783 0.00006 -0.22351 23 1PY 0.01418 0.01257 0.20761 -0.00210 -0.01738 24 1PZ -0.12013 0.09861 0.02201 -0.00229 0.17809 25 7 C 1S 0.34710 0.29644 0.17153 0.00350 0.25733 26 1PX -0.02862 0.08567 0.04447 -0.00486 0.16923 27 1PY -0.00953 0.01005 0.17985 -0.00001 0.06826 28 1PZ 0.02334 -0.06769 -0.03544 -0.00258 -0.13414 29 8 C 1S -0.34706 0.29649 0.17155 0.00344 -0.25725 30 1PX 0.02858 0.08563 0.04421 -0.00496 -0.16891 31 1PY -0.00953 -0.01018 -0.17995 0.00005 0.06845 32 1PZ -0.02334 -0.06781 -0.03562 -0.00254 0.13446 33 9 H 1S 0.11763 -0.08611 0.24982 -0.00318 0.07749 34 10 H 1S 0.14195 0.19275 -0.04385 0.00170 -0.19521 35 11 H 1S -0.14197 0.19270 -0.04385 0.00177 0.19527 36 12 H 1S -0.11762 -0.08608 0.24979 -0.00321 -0.07744 37 13 H 1S 0.13693 0.19893 0.07613 -0.00029 0.21167 38 14 H 1S -0.13692 0.19897 0.07615 -0.00037 -0.21163 39 15 S 1S -0.00006 0.00434 -0.00536 -0.51893 0.00008 40 1PX -0.00001 -0.00520 0.00298 0.05928 -0.00006 41 1PY 0.00337 -0.00001 0.00000 0.00189 0.00374 42 1PZ -0.00001 -0.00293 0.00127 0.02824 -0.00002 43 1D 0 -0.00001 0.00045 0.00027 0.01495 -0.00001 44 1D+1 0.00000 0.00071 -0.00011 -0.01167 0.00001 45 1D-1 -0.00017 0.00001 0.00000 0.00014 -0.00022 46 1D+2 -0.00001 -0.00053 -0.00012 0.00651 -0.00001 47 1D-2 -0.00005 -0.00001 0.00000 0.00016 0.00016 48 16 O 1S -0.00002 0.00014 0.00471 0.52038 -0.00012 49 1PX 0.00000 -0.00131 0.00094 -0.01202 -0.00001 50 1PY 0.00093 0.00000 0.00002 0.00373 0.00160 51 1PZ 0.00000 -0.00109 0.00238 0.30228 -0.00008 52 17 O 1S -0.00001 -0.00776 0.00355 0.52102 -0.00011 53 1PX -0.00001 -0.00367 0.00183 0.22668 -0.00010 54 1PY 0.00148 0.00000 0.00002 0.00300 0.00301 55 1PZ -0.00002 -0.00264 -0.00147 -0.20115 0.00000 56 18 H 1S 0.15399 0.14381 0.18700 0.00135 0.16764 57 19 H 1S -0.15400 0.14386 0.18706 0.00130 -0.16761 11 12 13 14 15 O O O O O Eigenvalues -- -0.63251 -0.60973 -0.59671 -0.56232 -0.54734 1 1 C 1S -0.09868 0.02693 -0.21134 0.00137 0.00145 2 1PX -0.10914 -0.13329 -0.11928 0.00276 -0.01289 3 1PY -0.08545 0.25942 -0.07908 -0.00008 -0.00466 4 1PZ 0.08608 0.10532 0.09247 0.00558 -0.04912 5 2 C 1S -0.09869 0.02689 0.21128 -0.00148 0.00145 6 1PX -0.10910 -0.13369 0.11882 -0.00213 -0.01309 7 1PY 0.08559 -0.25924 -0.07936 -0.00073 0.00467 8 1PZ 0.08618 0.10529 -0.09288 -0.00321 -0.04937 9 3 C 1S -0.00917 -0.07305 -0.17409 -0.00073 -0.00150 10 1PX -0.04967 0.22264 -0.02090 -0.00077 -0.03344 11 1PY 0.28392 0.09895 0.21910 -0.00304 0.00479 12 1PZ 0.04011 -0.17792 0.01762 -0.00150 -0.00593 13 4 C 1S -0.03069 0.02996 0.18645 -0.00003 0.00136 14 1PX 0.27498 -0.08978 -0.11119 -0.00209 0.00168 15 1PY 0.13983 0.30585 -0.08138 0.00017 -0.01171 16 1PZ -0.21950 0.07185 0.08915 0.00112 -0.02678 17 5 C 1S -0.03065 0.02994 -0.18647 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0.18307 -0.17917 0.10915 0.00185 -0.00291 38 14 H 1S 0.18308 -0.17925 -0.10912 -0.00210 -0.00291 39 15 S 1S 0.00022 -0.00190 0.00000 -0.00005 -0.11899 40 1PX -0.00412 0.01703 -0.00007 -0.01534 0.50031 41 1PY 0.00006 -0.00028 0.00363 0.61439 0.01577 42 1PZ -0.00410 0.01325 -0.00002 -0.00816 0.23429 43 1D 0 0.00097 -0.00218 0.00000 -0.00045 -0.07383 44 1D+1 -0.00023 0.00127 0.00000 -0.00104 0.09042 45 1D-1 0.00000 0.00001 -0.00006 0.01972 0.00084 46 1D+2 -0.00050 0.00089 -0.00001 -0.00231 0.02147 47 1D-2 -0.00001 0.00002 0.00036 0.04140 0.00227 48 16 O 1S 0.00386 -0.01098 -0.00002 -0.00001 -0.08325 49 1PX -0.00290 0.01339 -0.00004 -0.01386 0.56417 50 1PY 0.00009 -0.00037 0.00264 0.55586 0.01444 51 1PZ 0.00242 -0.00786 -0.00006 -0.00744 0.01411 52 17 O 1S -0.00092 -0.00098 -0.00001 -0.00001 -0.08811 53 1PX -0.00541 0.01408 -0.00008 -0.01392 0.36228 54 1PY 0.00004 -0.00021 0.00402 0.55697 0.01497 55 1PZ -0.00571 0.01570 -0.00004 -0.00738 0.43504 56 18 H 1S 0.10650 0.19695 0.19471 -0.00589 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0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75589 42 1PZ 0.00000 0.79476 43 1D 0 0.00000 0.00000 0.22348 44 1D+1 0.00000 0.00000 0.00000 0.19544 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.07289 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02684 47 1D-2 0.00000 0.01963 48 16 O 1S 0.00000 0.00000 1.86911 49 1PX 0.00000 0.00000 0.00000 1.64568 50 1PY 0.00000 0.00000 0.00000 0.00000 1.57415 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.47880 52 17 O 1S 0.00000 1.86927 53 1PX 0.00000 0.00000 1.62714 54 1PY 0.00000 0.00000 0.00000 1.57801 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.50197 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84154 57 19 H 1S 0.00000 0.84160 Gross orbital populations: 1 1 1 C 1S 1.09018 2 1PX 0.95148 3 1PY 0.94968 4 1PZ 0.95523 5 2 C 1S 1.09017 6 1PX 0.95131 7 1PY 0.94963 8 1PZ 0.95504 9 3 C 1S 1.11363 10 1PX 0.99171 11 1PY 1.07149 12 1PZ 0.99769 13 4 C 1S 1.10788 14 1PX 1.02362 15 1PY 0.99060 16 1PZ 1.01078 17 5 C 1S 1.10787 18 1PX 1.02373 19 1PY 0.99065 20 1PZ 1.01092 21 6 C 1S 1.11364 22 1PX 0.99152 23 1PY 1.07148 24 1PZ 0.99750 25 7 C 1S 1.12550 26 1PX 1.06540 27 1PY 1.12167 28 1PZ 1.05633 29 8 C 1S 1.12547 30 1PX 1.06565 31 1PY 1.12152 32 1PZ 1.05662 33 9 H 1S 0.84758 34 10 H 1S 0.85166 35 11 H 1S 0.85162 36 12 H 1S 0.84755 37 13 H 1S 0.83599 38 14 H 1S 0.83603 39 15 S 1S 1.90422 40 1PX 0.86356 41 1PY 0.75589 42 1PZ 0.79476 43 1D 0 0.22348 44 1D+1 0.19544 45 1D-1 0.07289 46 1D+2 0.02684 47 1D-2 0.01963 48 16 O 1S 1.86911 49 1PX 1.64568 50 1PY 1.57415 51 1PZ 1.47880 52 17 O 1S 1.86927 53 1PX 1.62714 54 1PY 1.57801 55 1PZ 1.50197 56 18 H 1S 0.84154 57 19 H 1S 0.84160 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.946564 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.946156 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174517 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.132885 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.133177 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174141 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.368898 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.369246 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847583 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851663 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847549 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835990 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836026 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.856724 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.567733 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576385 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841539 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.841605 Mulliken charges: 1 1 C 0.053436 2 C 0.053844 3 C -0.174517 4 C -0.132885 5 C -0.133177 6 C -0.174141 7 C -0.368898 8 C -0.369246 9 H 0.152417 10 H 0.148337 11 H 0.148379 12 H 0.152451 13 H 0.164010 14 H 0.163974 15 S 1.143276 16 O -0.567733 17 O -0.576385 18 H 0.158461 19 H 0.158395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053436 2 C 0.053844 3 C -0.022099 4 C 0.015452 5 C 0.015203 6 C -0.021690 7 C -0.046427 8 C -0.046876 15 S 1.143276 16 O -0.567733 17 O -0.576385 APT charges: 1 1 C 0.053436 2 C 0.053844 3 C -0.174517 4 C -0.132885 5 C -0.133177 6 C -0.174141 7 C -0.368898 8 C -0.369246 9 H 0.152417 10 H 0.148337 11 H 0.148379 12 H 0.152451 13 H 0.164010 14 H 0.163974 15 S 1.143276 16 O -0.567733 17 O -0.576385 18 H 0.158461 19 H 0.158395 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.053436 2 C 0.053844 3 C -0.022099 4 C 0.015452 5 C 0.015203 6 C -0.021690 7 C -0.046427 8 C -0.046876 15 S 1.143276 16 O -0.567733 17 O -0.576385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4953 Y= -0.0611 Z= -0.6505 Tot= 2.5794 N-N= 3.206020332586D+02 E-N=-5.697968561773D+02 KE=-3.403486468255D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.189043 -0.895381 2 O -1.121861 -0.873056 3 O -1.094145 -1.101099 4 O -1.017179 -1.019968 5 O -0.994649 -1.002784 6 O -0.906931 -0.907957 7 O -0.840112 -0.851645 8 O -0.771720 -0.772041 9 O -0.737627 -0.582191 10 O -0.723753 -0.732246 11 O -0.632514 -0.623084 12 O -0.609731 -0.576158 13 O -0.596708 -0.609222 14 O -0.562324 -0.375242 15 O -0.547340 -0.372360 16 O -0.542492 -0.357018 17 O -0.531744 -0.524287 18 O -0.528216 -0.496880 19 O -0.510533 -0.527121 20 O -0.497530 -0.491151 21 O -0.490888 -0.487275 22 O -0.452401 -0.442529 23 O -0.442903 -0.264096 24 O -0.441916 -0.261694 25 O -0.430906 -0.438703 26 O -0.404428 -0.419054 27 O -0.403320 -0.415583 28 O -0.352845 -0.239520 29 O -0.323804 -0.358086 30 V -0.033123 -0.311497 31 V -0.016111 -0.111600 32 V 0.013977 -0.076657 33 V 0.033616 -0.272538 34 V 0.034336 -0.267731 35 V 0.089803 -0.236003 36 V 0.112313 0.002800 37 V 0.135374 -0.217724 38 V 0.138516 -0.212096 39 V 0.149487 -0.227469 40 V 0.163507 -0.195485 41 V 0.184977 -0.199273 42 V 0.192497 -0.205130 43 V 0.194112 -0.222465 44 V 0.207365 -0.208130 45 V 0.210346 -0.222041 46 V 0.213363 -0.238135 47 V 0.215397 -0.234771 48 V 0.218525 -0.238093 49 V 0.220343 -0.200920 50 V 0.222640 -0.219950 51 V 0.223675 -0.242320 52 V 0.235631 -0.243741 53 V 0.305935 -0.036802 54 V 0.313179 -0.113554 55 V 0.315885 -0.087407 56 V 0.328449 -0.090410 57 V 0.353978 -0.037953 Total kinetic energy from orbitals=-3.403486468255D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.163 0.081 70.634 -51.875 0.132 77.914 This type of calculation cannot be archived. ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 11 minutes 20.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 09:32:56 2017.