Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11016. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_ir c.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=1000,calcall) pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=1000,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,24=100,25=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=1000,44=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=1000,44=3,71=1/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ----------- endo_ts_irc ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.90332 -0.64955 0. C -3.05654 -1.06502 0.57578 C -4.03733 -0.11593 1.09738 C -3.73638 1.30589 0.96463 C -2.49123 1.68754 0.30753 C -1.61124 0.76156 -0.1419 H -5.86908 0.02221 2.24025 H -1.16436 -1.35906 -0.37281 H -3.28533 -2.12412 0.68731 C -5.25363 -0.55363 1.55684 C -4.66443 2.25634 1.30189 H -2.29363 2.755 0.20281 H -0.6742 1.04275 -0.61721 H -4.55459 3.29581 1.01549 S -6.60579 0.32157 -0.15255 O -6.08105 1.67663 -0.10334 O -7.87708 -0.16072 0.2834 H -5.51171 -1.60483 1.5771 H -5.48917 2.08354 1.98366 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 =1000 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 -1.903323 -0.649547 0.000000 2 6 0 -3.056536 -1.065016 0.575777 3 6 0 -4.037325 -0.115934 1.097375 4 6 0 -3.736381 1.305892 0.964633 5 6 0 -2.491232 1.687538 0.307531 6 6 0 -1.611241 0.761564 -0.141898 7 1 0 -5.869076 0.022214 2.240248 8 1 0 -1.164364 -1.359061 -0.372805 9 1 0 -3.285326 -2.124116 0.687314 10 6 0 -5.253629 -0.553634 1.556842 11 6 0 -4.664431 2.256341 1.301893 12 1 0 -2.293627 2.755003 0.202813 13 1 0 -0.674200 1.042745 -0.617211 14 1 0 -4.554594 3.295808 1.015493 15 16 0 -6.605787 0.321566 -0.152549 16 8 0 -6.081050 1.676631 -0.103340 17 8 0 -7.877083 -0.160724 0.283402 18 1 0 -5.511714 -1.604826 1.577097 19 1 0 -5.489165 2.083538 1.983655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.458239 1.461085 0.000000 4 C 2.848572 2.496919 1.459376 0.000000 5 C 2.429440 2.822778 2.503351 1.458709 0.000000 6 C 1.447992 2.437279 2.862112 2.457015 1.354178 7 H 4.604039 3.444258 2.163459 2.797036 4.233028 8 H 1.090162 2.136957 3.458424 3.937764 3.391932 9 H 2.134640 1.089256 2.183220 3.470636 3.911972 10 C 3.695606 2.459922 1.371892 2.471961 3.770208 11 C 4.214597 3.760849 2.462271 1.370538 2.456641 12 H 3.432846 3.913269 3.476061 2.182162 1.090640 13 H 2.180721 3.397264 3.948791 3.456650 2.138343 14 H 4.860688 4.631880 3.451703 2.152167 2.710204 15 S 4.804113 3.879465 2.889760 3.232721 4.359715 16 O 4.782801 4.138298 2.971837 2.602976 3.613271 17 O 6.000423 4.913339 3.925341 4.445273 5.694212 18 H 4.052194 2.705908 2.149594 3.463986 4.644865 19 H 4.925739 4.220568 2.780469 2.171495 3.457428 6 7 8 9 10 6 C 0.000000 7 H 4.934614 0.000000 8 H 2.179465 5.556103 0.000000 9 H 3.437630 3.700554 2.491514 0.000000 10 C 4.228765 1.085090 4.592857 2.663965 0.000000 11 C 3.693353 2.706105 5.303415 4.633362 2.882380 12 H 2.135012 4.939951 4.304892 5.002400 4.641345 13 H 1.087672 6.016086 2.463466 4.306829 5.314706 14 H 4.052811 3.734207 5.923583 5.576228 3.949672 15 S 5.013901 2.521474 5.699307 4.208585 2.348686 16 O 4.562678 2.876531 5.784621 4.784024 2.900847 17 O 6.347619 2.809770 6.850344 5.010218 2.942539 18 H 4.875288 1.792968 4.770951 2.453198 1.082600 19 H 4.615613 2.111689 6.009018 4.923592 2.681851 11 12 13 14 15 11 C 0.000000 12 H 2.660329 0.000000 13 H 4.591048 2.495358 0.000000 14 H 1.083781 2.462700 4.774879 0.000000 15 S 3.102840 4.964134 5.993307 3.797082 0.000000 16 O 2.077872 3.949834 5.468080 2.490701 1.453950 17 O 4.147368 6.299440 7.358054 4.850000 1.427883 18 H 3.962605 5.590425 5.935163 5.024708 2.810633 19 H 1.083903 3.719372 5.570605 1.811176 2.985759 16 17 18 19 16 O 0.000000 17 O 2.598303 0.000000 18 H 3.730412 3.058439 0.000000 19 H 2.207136 3.691846 3.710772 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0113943 0.6908444 0.5919344 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.596759722648 -1.227465600287 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -5.776016465532 -2.012588226991 1.088060843614 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -7.629439069679 -0.219083169339 2.073738215075 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -7.060737328343 2.467778579277 1.822892188744 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.707746723707 3.188984998988 0.581149367372 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -3.044804734303 1.439147732816 -0.268148358804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -11.090946803318 0.041978716467 4.233455189745 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.200329589217 -2.568252747735 -0.704499350970 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -6.208366907475 -4.013997174330 1.298835227298 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -9.927920524012 -1.046216297703 2.942005012174 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -8.814497665968 4.263866892552 2.460221224321 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.334327391218 5.206201505429 0.383261026189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -1.274053869018 1.970502816587 -1.166359756204 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -8.606935816710 6.228174846724 1.919003659862 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -12.483128832402 0.607672013798 -0.288275831846 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -11.491519610610 3.168373756057 -0.195284298572 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -14.885530106235 -0.303724002831 0.535552165512 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -10.415630493018 -3.032681290784 2.980281414996 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -10.373019058447 3.937316547611 3.748564692129 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3149201102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372774982026E-02 A.U. after 21 cycles NFock= 20 Conv=0.65D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.69D-03 Max=7.69D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=8.79D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.27D-06 Max=9.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.30D-06 Max=2.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.53D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.49D-07 Max=1.32D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.16D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.26D-09 Max=4.78D-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 -- -1.16871 -1.10169 -1.08054 -1.01846 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84892 -0.77591 -0.74767 -0.71678 Alpha occ. eigenvalues -- -0.63687 -0.61355 -0.59377 -0.56138 -0.54489 Alpha occ. eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48167 -0.45781 -0.44364 -0.43623 -0.42760 Alpha occ. eigenvalues -- -0.40143 -0.38040 -0.34387 -0.31284 Alpha virt. eigenvalues -- -0.03885 -0.01310 0.02283 0.03063 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13863 0.14010 0.15605 Alpha virt. eigenvalues -- 0.16548 0.17957 0.18549 0.18985 0.20313 Alpha virt. eigenvalues -- 0.20568 0.20983 0.21087 0.21235 0.21968 Alpha virt. eigenvalues -- 0.22122 0.22267 0.23443 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29453 0.29987 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16871 -1.10169 -1.08054 -1.01846 -0.99244 1 1 C 1S 0.00816 0.29050 -0.16778 0.37549 -0.14891 2 1PX -0.00532 -0.08268 0.03727 -0.01593 0.09564 3 1PY 0.00230 0.06408 -0.03369 0.06206 0.10132 4 1PZ 0.00229 0.04143 -0.01937 0.00850 -0.04710 5 2 C 1S 0.02046 0.31363 -0.15212 0.15299 -0.36897 6 1PX -0.01011 0.00938 -0.02583 0.16206 0.04616 7 1PY 0.00879 0.11237 -0.04604 0.01496 -0.01342 8 1PZ 0.00328 -0.00478 0.01083 -0.07969 -0.02224 9 3 C 1S 0.06753 0.38701 -0.10571 -0.27093 -0.31981 10 1PX -0.02936 0.04243 -0.05037 0.15108 0.04397 11 1PY 0.00788 0.04433 0.00592 -0.07194 0.19086 12 1PZ -0.00165 -0.03437 0.01764 -0.06424 -0.00618 13 4 C 1S 0.04706 0.38671 -0.09353 -0.29623 0.27745 14 1PX -0.02075 0.01406 -0.05372 0.17125 0.05064 15 1PY -0.01161 -0.05886 0.02781 -0.02854 0.20611 16 1PZ 0.00199 -0.02345 0.01597 -0.07352 -0.03553 17 5 C 1S 0.01236 0.31341 -0.14621 0.12571 0.39194 18 1PX -0.00715 -0.03506 -0.00822 0.14047 -0.02508 19 1PY -0.00487 -0.10199 0.05330 -0.09073 0.00508 20 1PZ 0.00259 0.01688 0.00184 -0.06990 0.01298 21 6 C 1S 0.00693 0.28458 -0.16328 0.35596 0.19453 22 1PX -0.00476 -0.10056 0.04683 -0.03778 -0.05231 23 1PY -0.00079 -0.01981 0.01451 -0.06050 0.13278 24 1PZ 0.00206 0.05063 -0.02431 0.01931 0.02717 25 7 H 1S 0.05522 0.06383 -0.00552 -0.13607 -0.09488 26 8 H 1S 0.00148 0.08379 -0.05251 0.14489 -0.06085 27 9 H 1S 0.00778 0.09563 -0.04684 0.04018 -0.16973 28 10 C 1S 0.09253 0.17712 -0.02917 -0.29952 -0.30793 29 1PX -0.01509 0.09347 -0.01906 -0.07320 -0.10420 30 1PY 0.02791 0.04495 0.00935 -0.06393 0.01432 31 1PZ -0.02723 -0.03526 0.00454 0.01836 0.03988 32 11 C 1S 0.03904 0.20248 0.00437 -0.35195 0.29781 33 1PX -0.00704 0.05693 -0.03664 -0.04904 0.08985 34 1PY -0.02376 -0.08029 0.00037 0.08844 -0.01654 35 1PZ -0.00395 -0.02786 -0.00590 0.00474 -0.03659 36 12 H 1S 0.00349 0.09746 -0.04396 0.02713 0.18069 37 13 H 1S 0.00116 0.08090 -0.05034 0.13528 0.07827 38 14 H 1S 0.00919 0.06774 0.00096 -0.12345 0.14048 39 15 S 1S 0.62414 -0.03488 0.04119 0.03670 -0.00784 40 1PX -0.15324 0.15545 0.28730 -0.00743 -0.03910 41 1PY 0.12476 0.09515 0.32010 0.08980 0.01919 42 1PZ 0.11717 -0.01001 -0.05776 -0.04708 -0.01502 43 1D 0 -0.05506 0.00335 -0.01127 -0.01131 -0.00328 44 1D+1 -0.02966 0.01631 0.02714 -0.00321 -0.00484 45 1D-1 -0.01116 0.00662 0.01357 0.00005 0.00207 46 1D+2 0.00549 -0.02475 -0.07265 -0.01775 0.00297 47 1D-2 0.07477 -0.00616 0.00819 0.01075 0.00621 48 16 O 1S 0.40299 0.17187 0.59215 0.15148 0.03343 49 1PX -0.10524 0.01918 -0.04834 -0.06494 0.01661 50 1PY -0.21445 -0.04565 -0.17581 -0.05220 0.01444 51 1PZ 0.01642 0.01605 -0.00713 -0.04662 0.01547 52 17 O 1S 0.47652 -0.24377 -0.49714 -0.03444 0.04952 53 1PX 0.23627 -0.07408 -0.13663 -0.01029 0.00386 54 1PY 0.11702 -0.02566 -0.02512 0.01212 0.00986 55 1PZ -0.06827 0.03238 0.05101 -0.00947 -0.00913 56 18 H 1S 0.03374 0.05444 -0.01876 -0.10069 -0.13833 57 19 H 1S 0.03052 0.07829 0.01726 -0.15474 0.09020 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84892 -0.77591 -0.74767 -0.71678 1 1 C 1S 0.30813 0.26579 0.10557 0.14551 -0.19168 2 1PX -0.08561 0.18384 0.14764 0.00136 -0.05207 3 1PY -0.16063 0.08736 0.17028 -0.11662 0.12761 4 1PZ 0.04255 -0.09417 -0.07209 -0.00369 0.02521 5 2 C 1S 0.26834 -0.20908 -0.29716 -0.04880 0.12723 6 1PX 0.17804 0.11899 0.02563 0.16432 -0.19330 7 1PY -0.03355 -0.05231 0.20080 -0.04614 0.03848 8 1PZ -0.08745 -0.06515 -0.00814 -0.09066 0.09383 9 3 C 1S -0.15304 -0.16661 0.20032 -0.16261 0.13009 10 1PX 0.14891 -0.23831 0.02319 -0.05168 0.10681 11 1PY 0.04237 -0.03086 0.31804 0.09755 -0.10787 12 1PZ -0.06096 0.10572 0.00147 0.00067 -0.07648 13 4 C 1S 0.10523 -0.20151 0.22708 0.14003 -0.15573 14 1PX -0.14439 -0.18320 -0.10345 0.08951 -0.12486 15 1PY 0.13550 0.11257 -0.28261 0.08282 -0.05999 16 1PZ 0.06292 0.08341 0.06121 -0.03761 0.06830 17 5 C 1S -0.29638 -0.17199 -0.28258 0.08109 -0.10914 18 1PX -0.14323 0.15732 -0.06829 -0.15549 0.19418 19 1PY 0.05007 -0.02314 -0.18796 0.05886 -0.06541 20 1PZ 0.07048 -0.08483 0.03766 0.08286 -0.10087 21 6 C 1S -0.25342 0.30963 0.09795 -0.16788 0.18864 22 1PX 0.03504 0.12677 0.06209 -0.05794 0.07493 23 1PY -0.20857 -0.13703 -0.22855 -0.06915 0.10487 24 1PZ -0.01925 -0.06662 -0.03095 0.02957 -0.03902 25 7 H 1S -0.12882 0.21034 -0.07593 0.10794 -0.17712 26 8 H 1S 0.15551 0.17757 0.05643 0.11275 -0.16625 27 9 H 1S 0.11189 -0.08050 -0.25495 -0.02157 0.06546 28 10 C 1S -0.32731 0.32716 -0.16772 0.10095 -0.24093 29 1PX -0.03947 -0.09167 0.07838 -0.16439 0.11431 30 1PY 0.00043 0.01060 0.15465 0.00913 0.03072 31 1PZ 0.01142 0.05289 -0.03183 0.01547 -0.11705 32 11 C 1S 0.37824 0.26304 -0.15397 -0.11663 0.20953 33 1PX 0.01656 -0.09876 0.03085 0.14316 -0.11425 34 1PY 0.00055 0.04046 -0.18316 -0.06427 0.09306 35 1PZ -0.00080 0.05375 0.00329 -0.01979 0.09779 36 12 H 1S -0.12271 -0.06708 -0.24896 0.04950 -0.06185 37 13 H 1S -0.12191 0.19836 0.04970 -0.12437 0.15270 38 14 H 1S 0.17366 0.12868 -0.17566 -0.08353 0.13061 39 15 S 1S -0.03712 0.01425 0.00776 0.41377 0.31718 40 1PX -0.04399 0.04527 -0.00502 0.07479 0.00705 41 1PY 0.01869 -0.04692 0.01637 -0.03757 -0.00535 42 1PZ -0.01793 0.06682 -0.02190 0.00026 -0.04348 43 1D 0 -0.00344 0.01119 -0.00361 0.00862 -0.00013 44 1D+1 -0.00512 0.00717 -0.00104 0.00660 0.00163 45 1D-1 0.00400 0.00233 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00185 -0.00833 0.00241 47 1D-2 0.00601 -0.00887 0.00420 -0.00764 -0.00220 48 16 O 1S 0.05051 -0.04626 -0.03650 -0.41129 -0.30368 49 1PX 0.03120 0.04676 -0.00916 -0.08620 -0.05606 50 1PY 0.03598 0.02005 -0.03577 -0.24648 -0.16223 51 1PZ 0.03218 0.06664 -0.02035 -0.03947 0.01666 52 17 O 1S 0.06761 -0.04549 0.01000 -0.41198 -0.29662 53 1PX -0.00663 0.01564 -0.00526 0.19163 0.15661 54 1PY 0.00847 -0.01254 0.00729 0.05151 0.06848 55 1PZ -0.00958 0.02529 -0.01152 -0.04627 -0.07749 56 18 H 1S -0.14471 0.15786 -0.17706 0.06743 -0.15042 57 19 H 1S 0.16103 0.18876 -0.07483 -0.11680 0.17099 11 12 13 14 15 O O O O O Eigenvalues -- -0.63687 -0.61355 -0.59377 -0.56138 -0.54489 1 1 C 1S 0.03270 -0.03111 0.18268 0.00429 -0.02843 2 1PX 0.27512 -0.12699 0.10995 0.00957 0.16947 3 1PY -0.18985 -0.27660 -0.12773 0.00351 -0.10034 4 1PZ -0.14155 0.06505 -0.05645 -0.09740 -0.02910 5 2 C 1S 0.00751 0.07970 -0.17720 -0.00426 0.00148 6 1PX -0.12534 0.20472 0.06596 -0.09708 -0.06603 7 1PY -0.25006 -0.18306 0.20867 0.02387 -0.07537 8 1PZ 0.05742 -0.09876 -0.03372 -0.08263 0.11062 9 3 C 1S 0.10300 -0.02733 0.21073 0.00370 0.03523 10 1PX -0.15027 -0.07586 -0.14924 -0.06068 0.17291 11 1PY -0.07301 0.27016 -0.03601 -0.01868 0.08680 12 1PZ 0.06407 0.05648 0.06074 -0.23579 0.05436 13 4 C 1S 0.09593 -0.01551 -0.21244 -0.01722 0.06748 14 1PX -0.11845 -0.18837 0.11581 -0.07684 0.14068 15 1PY 0.14143 -0.20246 -0.13188 -0.00392 -0.14875 16 1PZ 0.05574 0.10831 -0.04902 -0.23945 0.02302 17 5 C 1S 0.00205 0.07565 0.17456 0.00561 0.01411 18 1PX -0.00476 0.25133 0.03365 -0.08454 -0.05767 19 1PY 0.27969 0.06207 0.22374 0.04690 0.00860 20 1PZ 0.00070 -0.12404 -0.01628 -0.08631 0.08629 21 6 C 1S 0.04183 -0.02306 -0.19246 -0.01161 -0.01735 22 1PX 0.32493 -0.00218 -0.13982 0.00294 0.14073 23 1PY 0.04223 0.31660 -0.03663 -0.02918 0.02757 24 1PZ -0.16629 0.00447 0.07113 -0.09386 -0.02228 25 7 H 1S -0.18726 0.13679 -0.10473 -0.11343 0.08608 26 8 H 1S 0.25362 0.03101 0.21560 0.02954 0.12449 27 9 H 1S 0.17874 0.11332 -0.24420 -0.01028 0.07231 28 10 C 1S -0.07088 -0.06156 -0.02576 -0.06329 -0.01163 29 1PX 0.25878 -0.06932 0.28164 -0.06739 -0.09050 30 1PY 0.00756 0.30599 0.17529 -0.00308 -0.04054 31 1PZ -0.12403 0.06818 -0.11839 -0.26268 0.15592 32 11 C 1S -0.05905 -0.05715 0.02331 -0.05249 -0.03553 33 1PX 0.23429 -0.18043 -0.20851 -0.08216 -0.13038 34 1PY -0.11902 -0.26771 0.27726 -0.01642 0.03447 35 1PZ -0.09852 0.13150 0.07999 -0.24754 0.06126 36 12 H 1S 0.17837 0.10810 0.25044 0.03107 0.00028 37 13 H 1S 0.25656 0.03841 -0.20747 0.01925 0.09055 38 14 H 1S -0.06888 -0.22916 0.17241 0.00511 -0.01023 39 15 S 1S 0.00366 -0.03344 0.02009 0.07736 -0.01241 40 1PX -0.01561 0.05014 -0.02910 0.20609 -0.31384 41 1PY 0.03571 0.00325 0.01837 -0.30796 -0.12361 42 1PZ -0.10654 0.12517 -0.02465 0.27377 0.02537 43 1D 0 -0.01296 0.00983 -0.00222 0.01954 0.00903 44 1D+1 -0.00110 0.00386 0.00300 -0.01031 -0.02039 45 1D-1 -0.00620 0.01344 0.00594 0.00229 -0.00231 46 1D+2 -0.00129 0.00341 0.00628 0.03314 0.04809 47 1D-2 0.00734 0.00049 -0.00742 0.03785 -0.02846 48 16 O 1S -0.01707 -0.02839 -0.01990 0.12511 0.22108 49 1PX -0.02627 0.05000 -0.03856 0.42049 -0.07970 50 1PY -0.04992 -0.03374 0.02339 0.08979 0.46994 51 1PZ -0.11503 0.14720 0.01694 0.27905 0.06486 52 17 O 1S 0.03593 0.03202 -0.02077 -0.06348 -0.31532 53 1PX -0.04650 -0.01051 0.00244 0.27829 0.38454 54 1PY 0.00607 -0.00703 0.03690 -0.20131 0.17799 55 1PZ -0.05936 0.09070 -0.04088 0.17396 -0.18932 56 18 H 1S -0.07756 -0.20239 -0.17713 -0.01970 0.04176 57 19 H 1S -0.18789 0.15699 0.12324 -0.08711 0.08529 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53153 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02331 0.02696 0.03764 -0.05880 0.00800 2 1PX 0.20268 -0.22867 -0.12221 -0.10164 0.11282 3 1PY 0.01527 0.07479 0.17695 -0.02847 0.30328 4 1PZ -0.07558 0.13373 0.05221 0.03698 0.10498 5 2 C 1S 0.02212 0.06661 0.00118 0.05271 0.06196 6 1PX -0.19058 0.11523 0.05713 0.08158 -0.08331 7 1PY -0.00725 0.43537 -0.00578 -0.11336 -0.10031 8 1PZ 0.12497 -0.02587 -0.03840 -0.04610 0.21003 9 3 C 1S 0.02184 0.05035 -0.03268 0.02935 -0.03622 10 1PX 0.19931 0.19939 -0.21607 -0.09602 0.00947 11 1PY -0.03169 -0.01137 -0.16557 0.11220 -0.15901 12 1PZ -0.06482 -0.05138 0.09529 0.05434 0.16798 13 4 C 1S 0.02497 -0.03892 -0.03188 -0.00673 -0.05852 14 1PX 0.20655 -0.13903 -0.14148 0.08175 0.13451 15 1PY -0.06139 0.03769 0.26103 -0.05175 0.17093 16 1PZ -0.04436 0.09130 0.04459 -0.11527 0.11256 17 5 C 1S 0.02197 -0.06571 -0.00331 -0.07176 0.04174 18 1PX -0.15975 0.05998 0.04448 -0.07656 -0.06100 19 1PY 0.09075 0.44761 -0.00639 -0.10642 0.13174 20 1PZ 0.11869 -0.02135 -0.03969 -0.00669 0.19116 21 6 C 1S -0.02292 -0.03168 0.03744 0.05232 0.02147 22 1PX 0.17123 0.28849 -0.16327 0.09454 0.01675 23 1PY -0.10722 -0.03480 -0.10626 0.05671 -0.30626 24 1PZ -0.05841 -0.13629 0.06937 -0.07940 0.14956 25 7 H 1S 0.08138 0.12164 -0.09422 0.22140 0.17237 26 8 H 1S 0.10215 -0.16879 -0.14366 -0.08180 -0.11735 27 9 H 1S 0.05568 -0.28770 -0.01031 0.08340 0.13062 28 10 C 1S -0.04927 0.01753 0.00547 0.03641 -0.03574 29 1PX -0.14354 -0.15042 0.23128 -0.02166 0.04173 30 1PY 0.00303 0.00563 0.08248 0.42876 0.35498 31 1PZ 0.06604 0.12162 -0.08417 0.12024 0.14586 32 11 C 1S -0.02893 -0.02075 -0.01278 -0.02970 -0.03300 33 1PX -0.12078 0.11892 0.15992 0.17510 -0.02622 34 1PY 0.07125 -0.04022 -0.19339 0.42921 -0.11922 35 1PZ 0.10499 -0.05702 -0.09957 -0.26517 0.13866 36 12 H 1S 0.04871 0.29747 -0.00159 -0.11612 0.09897 37 13 H 1S 0.09386 0.19805 -0.12687 0.12677 -0.08605 38 14 H 1S 0.00436 -0.01017 -0.11668 0.35516 -0.13455 39 15 S 1S -0.08453 -0.01277 -0.09967 -0.00943 0.04072 40 1PX 0.06221 -0.02730 -0.21433 -0.00950 0.10215 41 1PY 0.22107 -0.00733 0.14125 0.03313 -0.15840 42 1PZ 0.34444 0.01219 0.26340 0.04902 -0.04017 43 1D 0 0.02512 0.00339 0.01992 0.01325 -0.00744 44 1D+1 -0.00736 -0.00589 -0.02286 -0.00839 0.00146 45 1D-1 0.03558 -0.00642 0.02983 -0.00829 -0.01526 46 1D+2 -0.04133 0.00035 0.02525 0.00634 -0.00602 47 1D-2 -0.03911 -0.00125 -0.06339 -0.01589 0.05735 48 16 O 1S -0.16501 0.02514 0.01462 -0.00360 0.05779 49 1PX -0.19818 -0.01103 -0.20881 -0.02424 0.17655 50 1PY -0.20265 0.03693 0.17327 0.03509 -0.02637 51 1PZ 0.33140 -0.03087 0.28042 -0.05410 -0.05903 52 17 O 1S 0.08961 -0.02427 -0.14033 -0.00548 0.01107 53 1PX -0.13473 0.03736 0.13302 0.00444 0.10311 54 1PY 0.13560 0.01139 0.36535 0.06504 -0.26218 55 1PZ 0.40543 0.00887 0.15486 0.07304 -0.04552 56 18 H 1S -0.00250 0.02401 -0.09953 -0.26712 -0.26885 57 19 H 1S 0.10997 -0.09515 -0.11388 -0.27055 0.09147 21 22 23 24 25 O O O O O Eigenvalues -- -0.48167 -0.45781 -0.44364 -0.43623 -0.42760 1 1 C 1S 0.00769 -0.02964 0.00485 0.01692 -0.00619 2 1PX 0.10795 -0.27335 -0.09014 0.02553 -0.01664 3 1PY -0.15879 0.04015 0.02199 0.30216 -0.04325 4 1PZ 0.29501 0.12331 -0.25720 0.06162 0.02583 5 2 C 1S -0.04252 -0.00915 0.00403 -0.02363 0.00198 6 1PX 0.21451 0.27136 -0.14773 0.06137 0.02132 7 1PY 0.06236 -0.09378 -0.01162 -0.31831 0.04175 8 1PZ 0.22216 -0.18768 -0.20599 0.01915 -0.00890 9 3 C 1S 0.03788 -0.05386 0.01218 0.00551 -0.01498 10 1PX 0.07131 -0.27054 -0.02506 -0.03309 -0.02914 11 1PY 0.00982 0.07310 0.01623 0.36168 -0.06464 12 1PZ 0.21220 0.05719 -0.09264 0.02027 -0.01199 13 4 C 1S 0.01846 0.06402 0.00569 0.01658 -0.00820 14 1PX 0.05929 0.29423 -0.00116 -0.14419 0.08575 15 1PY 0.00134 -0.02069 0.00593 -0.33078 0.04496 16 1PZ 0.28383 -0.05598 0.14466 0.07574 -0.03819 17 5 C 1S -0.03157 0.00258 -0.00446 -0.01521 0.01766 18 1PX 0.24005 -0.26188 0.01332 0.13273 -0.06599 19 1PY -0.11451 0.01810 0.01565 0.26987 -0.04029 20 1PZ 0.21781 0.21434 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845510 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852242 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801817 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638873 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633224 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823305 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852385 Mulliken charges: 1 1 C -0.055097 2 C -0.259791 3 C 0.204481 4 C -0.142421 5 C -0.069808 6 C -0.221115 7 H 0.178582 8 H 0.141278 9 H 0.160590 10 C -0.543427 11 C -0.089249 12 H 0.143332 13 H 0.154490 14 H 0.147758 15 S 1.198183 16 O -0.638873 17 O -0.633224 18 H 0.176695 19 H 0.147615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086181 2 C -0.099201 3 C 0.204481 4 C -0.142421 5 C 0.073523 6 C -0.066625 10 C -0.188150 11 C 0.206124 15 S 1.198183 16 O -0.638873 17 O -0.633224 APT charges: 1 1 C -0.055097 2 C -0.259791 3 C 0.204481 4 C -0.142421 5 C -0.069808 6 C -0.221115 7 H 0.178582 8 H 0.141278 9 H 0.160590 10 C -0.543427 11 C -0.089249 12 H 0.143332 13 H 0.154490 14 H 0.147758 15 S 1.198183 16 O -0.638873 17 O -0.633224 18 H 0.176695 19 H 0.147615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.086181 2 C -0.099201 3 C 0.204481 4 C -0.142421 5 C 0.073523 6 C -0.066625 10 C -0.188150 11 C 0.206124 15 S 1.198183 16 O -0.638873 17 O -0.633224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8228 Y= 0.5571 Z= -0.3780 Tot= 2.9019 N-N= 3.373149201102D+02 E-N=-6.031466773627D+02 KE=-3.430462197490D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168710 -0.903633 2 O -1.101686 -1.079928 3 O -1.080537 -0.892981 4 O -1.018456 -1.014035 5 O -0.992444 -1.003331 6 O -0.905689 -0.908849 7 O -0.848923 -0.859795 8 O -0.775908 -0.777241 9 O -0.747667 -0.660518 10 O -0.716778 -0.679307 11 O -0.636870 -0.621379 12 O -0.613546 -0.579003 13 O -0.593766 -0.609629 14 O -0.561383 -0.453694 15 O -0.544886 -0.420949 16 O -0.540166 -0.425609 17 O -0.531532 -0.525534 18 O -0.518625 -0.427094 19 O -0.513121 -0.530801 20 O -0.496817 -0.469486 21 O -0.481669 -0.445757 22 O -0.457812 -0.442659 23 O -0.443642 -0.332490 24 O -0.436228 -0.436656 25 O -0.427598 -0.277502 26 O -0.401428 -0.384013 27 O -0.380403 -0.366180 28 O -0.343871 -0.288767 29 O -0.312837 -0.335493 30 V -0.038852 -0.289044 31 V -0.013098 -0.178052 32 V 0.022829 -0.163725 33 V 0.030625 -0.238874 34 V 0.040732 -0.195572 35 V 0.088660 -0.205985 36 V 0.100924 -0.068765 37 V 0.138630 -0.214494 38 V 0.140102 -0.210244 39 V 0.156052 -0.225801 40 V 0.165478 -0.197080 41 V 0.179566 -0.216201 42 V 0.185487 -0.207831 43 V 0.189849 -0.214353 44 V 0.203134 -0.217413 45 V 0.205682 -0.238993 46 V 0.209834 -0.244561 47 V 0.210870 -0.255911 48 V 0.212347 -0.238426 49 V 0.219681 -0.221982 50 V 0.221216 -0.212583 51 V 0.222673 -0.224502 52 V 0.234433 -0.256044 53 V 0.279234 -0.063817 54 V 0.288634 -0.119638 55 V 0.294530 -0.095718 56 V 0.299871 -0.102753 57 V 0.331079 -0.035816 Total kinetic energy from orbitals=-3.430462197490D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.270 14.939 106.597 -18.814 -1.835 37.925 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005813 -0.000007328 0.000002276 2 6 0.000008690 -0.000003846 -0.000004815 3 6 -0.000038011 -0.000012610 0.000013979 4 6 -0.000006282 0.000015699 0.000028535 5 6 0.000006305 -0.000000882 -0.000007740 6 6 -0.000001216 0.000009666 0.000000545 7 1 0.000004170 -0.000004668 0.000002868 8 1 -0.000000039 -0.000000098 0.000000481 9 1 0.000000565 -0.000000015 0.000000373 10 6 0.000028283 0.000006975 0.000005021 11 6 0.000003855 -0.000014667 -0.000034125 12 1 0.000000638 -0.000000285 0.000000546 13 1 0.000000025 0.000000134 0.000000999 14 1 -0.000004694 0.000000455 -0.000000307 15 16 -0.000009290 0.000018413 -0.000029419 16 8 -0.000008224 -0.000009124 0.000005687 17 8 0.000012096 0.000001158 0.000008024 18 1 -0.000000759 0.000002930 -0.000004840 19 1 0.000009702 -0.000001910 0.000011913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038011 RMS 0.000011547 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 0.2692 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.766440 -1.137509 -0.432076 2 6 0 1.611947 -1.553272 0.144255 3 6 0 0.632261 -0.603845 0.661521 4 6 0 0.931754 0.813521 0.528548 5 6 0 2.175374 1.197925 -0.124590 6 6 0 3.057814 0.271846 -0.573674 7 1 0 -1.197620 -0.469992 1.811014 8 1 0 3.504874 -1.848012 -0.804196 9 1 0 1.383846 -2.612400 0.256056 10 6 0 -0.594796 -1.038802 1.109841 11 6 0 -0.011384 1.761628 0.853581 12 1 0 2.373098 2.265339 -0.228946 13 1 0 3.994962 0.554873 -1.047516 14 1 0 0.094183 2.799323 0.557581 15 16 0 -1.930251 -0.169511 -0.579268 16 8 0 -1.399217 1.190383 -0.523546 17 8 0 -3.206632 -0.647100 -0.148334 18 1 0 -0.849870 -2.090917 1.130647 19 1 0 -0.818518 1.592261 1.558240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355681 0.000000 3 C 2.456719 1.459027 0.000000 4 C 2.845240 2.492399 1.454753 0.000000 5 C 2.428612 2.821137 2.499108 1.456347 0.000000 6 C 1.446109 2.436598 2.859344 2.455287 1.355728 7 H 4.603347 3.441692 2.165114 2.797564 4.231501 8 H 1.090217 2.137664 3.456614 3.934579 3.392221 9 H 2.135508 1.089166 2.182561 3.466349 3.910241 10 C 3.699345 2.463077 1.376898 2.469688 3.768369 11 C 4.215948 3.758578 2.458990 1.376250 2.460994 12 H 3.431523 3.911575 3.472126 2.181523 1.090577 13 H 2.179952 3.397551 3.946034 3.454579 2.139207 14 H 4.859941 4.628124 3.447011 2.155406 2.713152 15 S 4.797664 3.871103 2.880047 3.222527 4.351180 16 O 4.772855 4.128040 2.958132 2.585025 3.596794 17 O 5.999882 4.911767 3.923625 4.440475 5.689523 18 H 4.053244 2.706026 2.151320 3.460126 4.641574 19 H 4.925944 4.219110 2.780602 2.174892 3.456994 6 7 8 9 10 6 C 0.000000 7 H 4.934144 0.000000 8 H 2.178715 5.554432 0.000000 9 H 3.436494 3.697536 2.491422 0.000000 10 C 4.230080 1.085627 4.596265 2.668367 0.000000 11 C 3.698173 2.702585 5.304884 4.629884 2.872011 12 H 2.135811 4.938978 4.304821 5.000618 4.638759 13 H 1.087601 6.015351 2.464395 4.306837 5.316001 14 H 4.055982 3.732060 5.923257 5.571436 3.938386 15 S 5.007556 2.518032 5.692849 4.201036 2.322109 16 O 4.550972 2.871874 5.775874 4.776440 2.878248 17 O 6.345758 2.811857 6.849573 5.009832 2.925426 18 H 4.874152 1.791990 4.771417 2.454861 1.082794 19 H 4.616763 2.111990 6.009019 4.921917 2.678359 11 12 13 14 15 11 C 0.000000 12 H 2.666710 0.000000 13 H 4.595785 2.495234 0.000000 14 H 1.084237 2.469255 4.778072 0.000000 15 S 3.076428 4.956817 5.987665 3.768917 0.000000 16 O 2.036881 3.933533 5.456701 2.446992 1.460963 17 O 4.124974 6.294615 7.356372 4.824057 1.429316 18 H 3.952459 5.586858 5.934391 5.013391 2.789773 19 H 1.084756 3.719339 5.570972 1.814204 2.984749 16 17 18 19 16 O 0.000000 17 O 2.604587 0.000000 18 H 3.715517 3.045444 0.000000 19 H 2.198306 3.691912 3.708048 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0253867 0.6934858 0.5933434 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6680928509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 8.823714 -0.924089 -0.817630 Rot= 1.000000 0.000041 0.000020 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.392333736238E-02 A.U. after 15 cycles NFock= 14 Conv=0.96D-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=1.42D-02 Max=1.11D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.64D-03 Max=7.42D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=9.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.54D-04 Max=5.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.16D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.31D-06 Max=9.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.51D-06 Max=2.94D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.31D-07 Max=6.68D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.74D-07 Max=1.49D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=3.63D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154046 0.000273294 0.000024990 2 6 -0.000257488 0.000146466 0.000254847 3 6 0.000407666 0.000327407 -0.000512820 4 6 0.000230947 -0.000734917 -0.000471111 5 6 -0.000474652 -0.000002995 0.000203195 6 6 0.000013815 -0.000242910 0.000088254 7 1 0.000121116 -0.000121033 0.000045934 8 1 -0.000005240 0.000003214 0.000009266 9 1 -0.000003311 0.000008895 0.000010442 10 6 -0.001669845 0.000538407 -0.001628842 11 6 -0.002599150 -0.000561315 -0.001945115 12 1 -0.000025082 -0.000005950 0.000006474 13 1 -0.000005841 0.000011991 0.000019314 14 1 -0.000158610 -0.000074691 -0.000174306 15 16 0.001703316 -0.001052664 0.001824102 16 8 0.002277829 0.001029794 0.002079687 17 8 0.000141291 0.000378927 0.000191747 18 1 -0.000047266 0.000022584 -0.000091254 19 1 0.000196458 0.000055496 0.000065197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599150 RMS 0.000803336 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 = 0.000003618 at pt 43 Maximum DWI gradient std dev = 0.071268215 at pt 42 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 0.26907 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767018 -1.136091 -0.431674 2 6 0 1.610894 -1.552153 0.145704 3 6 0 0.633385 -0.602157 0.658413 4 6 0 0.931454 0.809752 0.525403 5 6 0 2.172707 1.197440 -0.123433 6 6 0 3.057676 0.270864 -0.572874 7 1 0 -1.193204 -0.474072 1.817593 8 1 0 3.504385 -1.847969 -0.803449 9 1 0 1.383405 -2.611327 0.257232 10 6 0 -0.605642 -1.034304 1.096392 11 6 0 -0.028840 1.755937 0.837840 12 1 0 2.370764 2.264700 -0.227860 13 1 0 3.994547 0.556097 -1.045772 14 1 0 0.075998 2.792422 0.535565 15 16 0 -1.924851 -0.171759 -0.573835 16 8 0 -1.386348 1.194908 -0.511082 17 8 0 -3.205988 -0.645046 -0.147198 18 1 0 -0.855689 -2.087799 1.119803 19 1 0 -0.814747 1.591564 1.568232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357607 0.000000 3 C 2.454743 1.456326 0.000000 4 C 2.841055 2.486846 1.449145 0.000000 5 C 2.427671 2.819279 2.493861 1.453273 0.000000 6 C 1.443587 2.435759 2.855769 2.453045 1.357832 7 H 4.602263 3.438086 2.167149 2.798594 4.229763 8 H 1.090274 2.138623 3.454233 3.930560 3.392683 9 H 2.136655 1.089054 2.181797 3.461207 3.908275 10 C 3.704076 2.466781 1.383390 2.467638 3.766681 11 C 4.218094 3.756493 2.455879 1.383852 2.466328 12 H 3.429860 3.909645 3.467396 2.180801 1.090493 13 H 2.178864 3.397961 3.942488 3.451880 2.140358 14 H 4.859048 4.624200 3.442229 2.159372 2.715591 15 S 4.792054 3.863252 2.871977 3.214058 4.343680 16 O 4.763435 4.118394 2.945587 2.568045 3.580105 17 O 5.999904 4.910293 3.923218 4.437032 5.685567 18 H 4.054237 2.705516 2.153452 3.455863 4.637846 19 H 4.926334 4.217852 2.781595 2.178977 3.455713 6 7 8 9 10 6 C 0.000000 7 H 4.933482 0.000000 8 H 2.177651 5.552009 0.000000 9 H 3.435008 3.693440 2.491248 0.000000 10 C 4.231999 1.085919 4.600410 2.673481 0.000000 11 C 3.704340 2.699741 5.307131 4.626504 2.860944 12 H 2.136882 4.938281 4.304700 4.998583 4.636385 13 H 1.087529 6.014389 2.465464 4.306792 5.317893 14 H 4.059223 3.731548 5.922839 5.566622 3.927212 15 S 5.002149 2.519053 5.686740 4.193652 2.296509 16 O 4.539496 2.871502 5.767482 4.769619 2.857072 17 O 6.344570 2.817966 6.848853 5.009226 2.908580 18 H 4.872666 1.790235 4.771443 2.455942 1.083015 19 H 4.617818 2.114773 6.009173 4.920863 2.676106 11 12 13 14 15 11 C 0.000000 12 H 2.674445 0.000000 13 H 4.601658 2.494991 0.000000 14 H 1.084741 2.475329 4.780879 0.000000 15 S 3.050196 4.950590 5.982623 3.744400 0.000000 16 O 1.994285 3.916703 5.444999 2.405406 1.470273 17 O 4.102351 6.290730 7.355126 4.801435 1.430849 18 H 3.941762 5.583050 5.933355 5.002592 2.771773 19 H 1.085422 3.718405 5.570864 1.817109 2.988326 16 17 18 19 16 O 0.000000 17 O 2.613222 0.000000 18 H 3.703721 3.034919 0.000000 19 H 2.192626 3.696371 3.706815 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0385125 0.6958728 0.5945990 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9848234248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000205 -0.000080 -0.000121 Rot= 1.000000 0.000030 0.000004 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.464200469827E-02 A.U. after 16 cycles NFock= 15 Conv=0.43D-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=1.41D-02 Max=1.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.59D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.38D-03 Max=1.01D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.91D-04 Max=6.36D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.76D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.26D-06 Max=8.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.62D-06 Max=3.02D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=6.97D-07 Max=7.80D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.99D-07 Max=1.70D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=4.23D-08 Max=3.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.00D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000317677 0.000584878 0.000061173 2 6 -0.000511194 0.000376579 0.000574790 3 6 0.000801722 0.000659515 -0.001166075 4 6 0.000317596 -0.001526795 -0.001140234 5 6 -0.001004063 -0.000077447 0.000498261 6 6 0.000018939 -0.000513061 0.000222367 7 1 0.000218825 -0.000200025 0.000137193 8 1 -0.000016103 0.000003585 0.000015841 9 1 -0.000011699 0.000025417 0.000026088 10 6 -0.003880277 0.001425649 -0.004104628 11 6 -0.006153064 -0.001627796 -0.004908411 12 1 -0.000060207 -0.000016178 0.000024152 13 1 -0.000012216 0.000030922 0.000040084 14 1 -0.000426199 -0.000161541 -0.000502713 15 16 0.004306284 -0.002387038 0.004538843 16 8 0.005680228 0.002446790 0.005281654 17 8 0.000247864 0.000819429 0.000465659 18 1 -0.000134064 0.000072065 -0.000245379 19 1 0.000299951 0.000065051 0.000181335 ------------------------------------------------------------------- Cartesian Forces: Max 0.006153064 RMS 0.001965456 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 = 0.000005252 at pt 68 Maximum DWI gradient std dev = 0.038593639 at pt 20 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 = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 0.53809 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.767791 -1.134513 -0.431429 2 6 0 1.609711 -1.550984 0.147291 3 6 0 0.635167 -0.600338 0.655134 4 6 0 0.931781 0.805642 0.522165 5 6 0 2.170052 1.197003 -0.122000 6 6 0 3.057666 0.269551 -0.572170 7 1 0 -1.187448 -0.478867 1.825537 8 1 0 3.503761 -1.848012 -0.803015 9 1 0 1.382901 -2.610250 0.258159 10 6 0 -0.616758 -1.029728 1.083493 11 6 0 -0.046853 1.750439 0.822258 12 1 0 2.368620 2.264025 -0.226876 13 1 0 3.994037 0.557264 -1.044432 14 1 0 0.060012 2.786264 0.516216 15 16 0 -1.919857 -0.174387 -0.568685 16 8 0 -1.373245 1.200509 -0.498829 17 8 0 -3.205640 -0.643355 -0.146092 18 1 0 -0.860520 -2.084868 1.110718 19 1 0 -0.809515 1.592066 1.579117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359969 0.000000 3 C 2.452356 1.453054 0.000000 4 C 2.836278 2.480686 1.443066 0.000000 5 C 2.426727 2.817433 2.488020 1.449630 0.000000 6 C 1.440567 2.434861 2.851576 2.450377 1.360396 7 H 4.600836 3.433663 2.169453 2.799977 4.227794 8 H 1.090325 2.139798 3.451337 3.925948 3.393329 9 H 2.138049 1.088936 2.180927 3.455651 3.906316 10 C 3.709601 2.470899 1.391108 2.466099 3.765349 11 C 4.221008 3.754887 2.453413 1.392991 2.472364 12 H 3.428009 3.907715 3.462280 2.180012 1.090397 13 H 2.177513 3.398518 3.938347 3.448671 2.141745 14 H 4.858250 4.620540 3.437903 2.163997 2.717598 15 S 4.786933 3.855579 2.864841 3.206595 4.336772 16 O 4.754477 4.109283 2.934007 2.551763 3.563280 17 O 6.000378 4.908917 3.923724 4.434458 5.682039 18 H 4.055371 2.704675 2.156030 3.451635 4.634073 19 H 4.926829 4.216816 2.783431 2.183511 3.453649 6 7 8 9 10 6 C 0.000000 7 H 4.932558 0.000000 8 H 2.176320 5.548991 0.000000 9 H 3.433299 3.688654 2.491013 0.000000 10 C 4.234470 1.086170 4.605125 2.679153 0.000000 11 C 3.711536 2.697653 5.310106 4.623637 2.849977 12 H 2.138209 4.937760 4.304572 4.996545 4.634475 13 H 1.087475 6.013159 2.466578 4.306730 5.320342 14 H 4.062556 3.732500 5.922525 5.562284 3.916837 15 S 4.997282 2.522188 5.680807 4.186324 2.271424 16 O 4.528248 2.873587 5.759444 4.763534 2.837247 17 O 6.343812 2.826213 6.848271 5.008673 2.891967 18 H 4.871097 1.788041 4.771313 2.456791 1.083274 19 H 4.618676 2.119509 6.009413 4.920476 2.675183 11 12 13 14 15 11 C 0.000000 12 H 2.683088 0.000000 13 H 4.608361 2.494678 0.000000 14 H 1.085364 2.480845 4.783369 0.000000 15 S 3.024536 4.945070 5.977942 3.723217 0.000000 16 O 1.951156 3.899561 5.433154 2.366255 1.481216 17 O 4.079938 6.287429 7.354173 4.781781 1.432395 18 H 3.931265 5.579370 5.932307 4.992869 2.755454 19 H 1.086080 3.716676 5.570273 1.819874 2.994373 16 17 18 19 16 O 0.000000 17 O 2.623344 0.000000 18 H 3.694215 3.026073 0.000000 19 H 2.188371 3.703360 3.706999 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0508398 0.6980910 0.5957280 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2731106150 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000143 -0.000070 -0.000060 Rot= 1.000000 0.000023 -0.000005 -0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.610086655792E-02 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.51D-03 Max=6.64D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.43D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.21D-04 Max=6.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.48D-05 Max=9.33D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=3.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.33D-06 Max=9.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.54D-06 Max=2.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.24D-07 Max=8.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.22D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.96D-08 Max=4.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.72D-09 Max=7.20D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000590936 0.001036687 0.000069208 2 6 -0.000860854 0.000707196 0.001040516 3 6 0.001424069 0.001080026 -0.002064401 4 6 0.000578264 -0.002603880 -0.002010450 5 6 -0.001678917 -0.000182056 0.000979757 6 6 0.000062072 -0.000961552 0.000376351 7 1 0.000384247 -0.000323474 0.000332563 8 1 -0.000035640 0.000000464 0.000015979 9 1 -0.000024893 0.000049096 0.000039478 10 6 -0.006845367 0.002694101 -0.007300192 11 6 -0.011124771 -0.003102721 -0.009030758 12 1 -0.000103089 -0.000032924 0.000044831 13 1 -0.000024856 0.000056011 0.000055653 14 1 -0.000733042 -0.000278102 -0.000868881 15 16 0.007472501 -0.004533590 0.007865134 16 8 0.010433803 0.004918646 0.009588174 17 8 0.000241226 0.001235968 0.000866454 18 1 -0.000221010 0.000135820 -0.000412982 19 1 0.000465322 0.000104283 0.000413564 ------------------------------------------------------------------- Cartesian Forces: Max 0.011124771 RMS 0.003548100 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 = 0.000005494 at pt 68 Maximum DWI gradient std dev = 0.016239756 at pt 11 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 0.80717 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.768741 -1.132810 -0.431312 2 6 0 1.608406 -1.549794 0.148995 3 6 0 0.637450 -0.598557 0.651735 4 6 0 0.932641 0.801377 0.518860 5 6 0 2.167409 1.196634 -0.120335 6 6 0 3.057766 0.267962 -0.571542 7 1 0 -1.180655 -0.484258 1.834335 8 1 0 3.503030 -1.848130 -0.802826 9 1 0 1.382383 -2.609215 0.258866 10 6 0 -0.627993 -1.025159 1.071196 11 6 0 -0.065316 1.745097 0.806783 12 1 0 2.366642 2.263345 -0.225998 13 1 0 3.993451 0.558389 -1.043440 14 1 0 0.045732 2.780751 0.499070 15 16 0 -1.915221 -0.177310 -0.563835 16 8 0 -1.359998 1.207022 -0.486725 17 8 0 -3.205495 -0.641948 -0.144974 18 1 0 -0.864674 -2.082121 1.102825 19 1 0 -0.802970 1.593568 1.590409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362721 0.000000 3 C 2.449657 1.449260 0.000000 4 C 2.831107 2.474159 1.436874 0.000000 5 C 2.425822 2.815650 2.481849 1.445493 0.000000 6 C 1.437136 2.433938 2.846962 2.447379 1.363362 7 H 4.599077 3.428498 2.171892 2.801670 4.225597 8 H 1.090360 2.141161 3.448004 3.920923 3.394151 9 H 2.139651 1.088821 2.179912 3.449928 3.904426 10 C 3.715767 2.475313 1.399744 2.465135 3.764357 11 C 4.224584 3.753710 2.451659 1.403362 2.478996 12 H 3.426033 3.905838 3.457022 2.179111 1.090290 13 H 2.175953 3.399232 3.933813 3.445052 2.143341 14 H 4.857607 4.617155 3.434116 2.169083 2.719302 15 S 4.782263 3.848088 2.858528 3.200058 4.330390 16 O 4.745984 4.100682 2.923355 2.536127 3.546399 17 O 6.001202 4.907569 3.924901 4.432610 5.678827 18 H 4.056658 2.703569 2.158894 3.447596 4.630322 19 H 4.927232 4.215820 2.785917 2.188180 3.450703 6 7 8 9 10 6 C 0.000000 7 H 4.931358 0.000000 8 H 2.174763 5.545419 0.000000 9 H 3.431418 3.683301 2.490699 0.000000 10 C 4.237401 1.086458 4.610270 2.685279 0.000000 11 C 3.719590 2.696269 5.313682 4.621264 2.839162 12 H 2.139768 4.937369 4.304455 4.994567 4.633014 13 H 1.087448 6.011662 2.467741 4.306669 5.323257 14 H 4.066039 3.734600 5.922363 5.558423 3.907196 15 S 4.992887 2.526860 5.675050 4.179137 2.247026 16 O 4.517263 2.877484 5.751775 4.758174 2.818791 17 O 6.343369 2.835931 6.847769 5.008178 2.875662 18 H 4.869490 1.785530 4.771069 2.457511 1.083599 19 H 4.619150 2.125914 6.009534 4.920586 2.675432 11 12 13 14 15 11 C 0.000000 12 H 2.692516 0.000000 13 H 4.615755 2.494312 0.000000 14 H 1.086093 2.485972 4.785678 0.000000 15 S 2.999398 4.940170 5.973582 3.704757 0.000000 16 O 1.907587 3.882221 5.421261 2.329053 1.493518 17 O 4.057653 6.284585 7.353426 4.764466 1.433924 18 H 3.920996 5.575863 5.931284 4.984063 2.740385 19 H 1.086814 3.714078 5.569059 1.822283 3.002313 16 17 18 19 16 O 0.000000 17 O 2.634643 0.000000 18 H 3.686527 3.018368 0.000000 19 H 2.184991 3.712306 3.708401 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0623821 0.7001607 0.5967417 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.5375143578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000094 -0.000061 -0.000019 Rot= 1.000000 0.000017 -0.000012 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.851285944611E-02 A.U. after 16 cycles NFock= 15 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.44D-03 Max=6.57D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.45D-03 Max=1.09D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.36D-04 Max=6.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.00D-04 Max=9.43D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.70D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.01D-06 Max=8.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.25D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.79D-07 Max=7.74D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.31D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 27 RMS=5.68D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.07D-08 Max=8.86D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.13D-09 Max=1.32D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000995322 0.001630447 0.000042972 2 6 -0.001320079 0.001100240 0.001652551 3 6 0.002306281 0.001476917 -0.003208464 4 6 0.001051369 -0.003862350 -0.003114797 5 6 -0.002478277 -0.000269884 0.001653353 6 6 0.000150610 -0.001611494 0.000546500 7 1 0.000614141 -0.000493073 0.000600560 8 1 -0.000063216 -0.000006389 0.000008668 9 1 -0.000040024 0.000075295 0.000046917 10 6 -0.010445743 0.004211543 -0.010944219 11 6 -0.017340701 -0.004866410 -0.014057370 12 1 -0.000150483 -0.000052983 0.000063698 13 1 -0.000044262 0.000086219 0.000062475 14 1 -0.001038176 -0.000401595 -0.001224115 15 16 0.010969492 -0.007566074 0.011592743 16 8 0.016319350 0.008537375 0.014777294 17 8 0.000113069 0.001615112 0.001376143 18 1 -0.000306179 0.000203042 -0.000581801 19 1 0.000707507 0.000194063 0.000706891 ------------------------------------------------------------------- Cartesian Forces: Max 0.017340701 RMS 0.005481522 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 = 0.000003985 at pt 69 Maximum DWI gradient std dev = 0.008384904 at pt 15 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 1.07628 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.769836 -1.131029 -0.431277 2 6 0 1.607011 -1.548613 0.150790 3 6 0 0.640001 -0.596982 0.648237 4 6 0 0.933832 0.797193 0.515468 5 6 0 2.164793 1.196342 -0.118491 6 6 0 3.057945 0.266170 -0.570956 7 1 0 -1.173180 -0.490071 1.843416 8 1 0 3.502215 -1.848306 -0.802813 9 1 0 1.381889 -2.608252 0.259388 10 6 0 -0.639219 -1.020634 1.059419 11 6 0 -0.084085 1.739826 0.791363 12 1 0 2.364794 2.262683 -0.225224 13 1 0 3.992799 0.559497 -1.042730 14 1 0 0.032845 2.775757 0.483792 15 16 0 -1.910842 -0.180487 -0.559212 16 8 0 -1.346655 1.214303 -0.474708 17 8 0 -3.205501 -0.640730 -0.143837 18 1 0 -0.868442 -2.079536 1.095628 19 1 0 -0.795388 1.595931 1.601503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365775 0.000000 3 C 2.446784 1.445048 0.000000 4 C 2.825824 2.467583 1.430975 0.000000 5 C 2.424989 2.813968 2.475656 1.441003 0.000000 6 C 1.433417 2.433016 2.842168 2.444210 1.366626 7 H 4.597002 3.422712 2.174284 2.803567 4.223166 8 H 1.090369 2.142655 3.444361 3.915753 3.395126 9 H 2.141402 1.088719 2.178717 3.444327 3.902649 10 C 3.722367 2.479903 1.408885 2.464724 3.763634 11 C 4.228655 3.752862 2.450604 1.414506 2.486093 12 H 3.424004 3.904049 3.451888 2.178059 1.090172 13 H 2.174257 3.400089 3.929131 3.441186 2.145087 14 H 4.857103 4.614008 3.430897 2.174281 2.720753 15 S 4.777933 3.840724 2.852753 3.194208 4.324430 16 O 4.737928 4.092566 2.913514 2.520922 3.529515 17 O 6.002305 4.906254 3.926472 4.431295 5.675873 18 H 4.058099 2.702307 2.161833 3.443885 4.626659 19 H 4.927406 4.214765 2.788893 2.192636 3.446842 6 7 8 9 10 6 C 0.000000 7 H 4.929859 0.000000 8 H 2.173049 5.541358 0.000000 9 H 3.429422 3.677529 2.490295 0.000000 10 C 4.240638 1.086859 4.615672 2.691739 0.000000 11 C 3.728261 2.695437 5.317672 4.619292 2.828457 12 H 2.141508 4.937022 4.304366 4.992691 4.631908 13 H 1.087457 6.009890 2.468958 4.306623 5.326485 14 H 4.069614 3.737473 5.922317 5.554983 3.898154 15 S 4.988836 2.532313 5.669404 4.172077 2.223249 16 O 4.506520 2.882479 5.744455 4.753502 2.801599 17 O 6.343158 2.846437 6.847331 5.007782 2.859712 18 H 4.867890 1.782821 4.770763 2.458217 1.084033 19 H 4.619093 2.133694 6.009400 4.921073 2.676687 11 12 13 14 15 11 C 0.000000 12 H 2.702561 0.000000 13 H 4.623641 2.493904 0.000000 14 H 1.086934 2.490770 4.787830 0.000000 15 S 2.974676 4.935756 5.969451 3.688517 0.000000 16 O 1.863651 3.864737 5.409361 2.293443 1.506946 17 O 4.035453 6.282087 7.352828 4.749019 1.435444 18 H 3.910923 5.572551 5.930323 4.975996 2.726074 19 H 1.087651 3.710558 5.567127 1.824072 3.011409 16 17 18 19 16 O 0.000000 17 O 2.646872 0.000000 18 H 3.680220 3.011359 0.000000 19 H 2.181785 3.722567 3.710835 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0732380 0.7021182 0.5976579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7845559785 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000057 -0.000053 0.000002 Rot= 1.000000 0.000011 -0.000017 -0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120105799386E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-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=1.41D-02 Max=9.96D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.39D-03 Max=6.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.44D-03 Max=1.08D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.31D-04 Max=6.32D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=9.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.30D-06 Max=7.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.14D-06 Max=2.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=6.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=2.08D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=5.88D-08 Max=5.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=1.21D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.24D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001482321 0.002268358 0.000005521 2 6 -0.001825171 0.001480111 0.002334407 3 6 0.003209732 0.001651867 -0.004478982 4 6 0.001578460 -0.004977808 -0.004370979 5 6 -0.003291969 -0.000306163 0.002434141 6 6 0.000267914 -0.002357422 0.000734590 7 1 0.000866270 -0.000681947 0.000867091 8 1 -0.000094677 -0.000016656 -0.000003510 9 1 -0.000051490 0.000097414 0.000048133 10 6 -0.014178871 0.005769783 -0.014597883 11 6 -0.024027177 -0.006767500 -0.019440466 12 1 -0.000196245 -0.000071523 0.000078912 13 1 -0.000068836 0.000119220 0.000061222 14 1 -0.001309739 -0.000513584 -0.001526106 15 16 0.014513635 -0.011143932 0.015388240 16 8 0.022613045 0.012875652 0.020304995 17 8 -0.000079885 0.001981593 0.001938579 18 1 -0.000397633 0.000268020 -0.000758048 19 1 0.000990315 0.000324519 0.000980144 ------------------------------------------------------------------- Cartesian Forces: Max 0.024027177 RMS 0.007547791 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 = 0.000001673 at pt 25 Maximum DWI gradient std dev = 0.005518032 at pt 12 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.34540 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.771032 -1.129230 -0.431278 2 6 0 1.605577 -1.547472 0.152644 3 6 0 0.642558 -0.595753 0.644661 4 6 0 0.935114 0.793311 0.511971 5 6 0 2.162233 1.196128 -0.116522 6 6 0 3.058173 0.264269 -0.570374 7 1 0 -1.165389 -0.496110 1.852240 8 1 0 3.501338 -1.848531 -0.802912 9 1 0 1.381456 -2.607385 0.259774 10 6 0 -0.650315 -1.016154 1.048024 11 6 0 -0.103017 1.734508 0.775910 12 1 0 2.363040 2.262059 -0.224529 13 1 0 3.992092 0.560613 -1.042223 14 1 0 0.021010 2.771131 0.469999 15 16 0 -1.906601 -0.183871 -0.554718 16 8 0 -1.333256 1.222191 -0.462698 17 8 0 -3.205601 -0.639602 -0.142676 18 1 0 -0.872123 -2.077057 1.088641 19 1 0 -0.787090 1.598978 1.611851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369005 0.000000 3 C 2.443900 1.440575 0.000000 4 C 2.820723 2.461281 1.425727 0.000000 5 C 2.424252 2.812411 2.469747 1.436344 0.000000 6 C 1.429559 2.432117 2.837455 2.441052 1.370056 7 H 4.594639 3.416467 2.176430 2.805538 4.220517 8 H 1.090346 2.144209 3.440574 3.910723 3.396217 9 H 2.143226 1.088633 2.177331 3.439122 3.901016 10 C 3.729174 2.484564 1.418083 2.464773 3.763082 11 C 4.233019 3.752219 2.450148 1.425914 2.493520 12 H 3.421994 3.902376 3.447121 2.176839 1.090045 13 H 2.172512 3.401056 3.924556 3.437263 2.146901 14 H 4.856721 4.611063 3.428227 2.179248 2.722035 15 S 4.773802 3.833427 2.847168 3.188739 4.318776 16 O 4.730259 4.084902 2.904309 2.505878 3.512686 17 O 6.003596 4.904985 3.928123 4.430274 5.673114 18 H 4.059693 2.701028 2.164633 3.440592 4.623146 19 H 4.927244 4.213584 2.792167 2.196548 3.442102 6 7 8 9 10 6 C 0.000000 7 H 4.928054 0.000000 8 H 2.171266 5.536896 0.000000 9 H 3.427378 3.671492 2.489791 0.000000 10 C 4.244006 1.087434 4.621151 2.698416 0.000000 11 C 3.737272 2.694954 5.321863 4.617585 2.817751 12 H 2.143358 4.936627 4.304324 4.990946 4.631024 13 H 1.087504 6.007844 2.470240 4.306603 5.329847 14 H 4.073216 3.740722 5.922353 5.551886 3.889514 15 S 4.984983 2.537782 5.663788 4.165109 2.199939 16 O 4.495983 2.887850 5.737455 4.749451 2.785476 17 O 6.343088 2.857052 6.846930 5.007517 2.844124 18 H 4.866351 1.780023 4.770467 2.459042 1.084603 19 H 4.618399 2.142497 6.008912 4.921808 2.678717 11 12 13 14 15 11 C 0.000000 12 H 2.713047 0.000000 13 H 4.631798 2.493461 0.000000 14 H 1.087912 2.495321 4.789853 0.000000 15 S 2.950198 4.931677 5.965441 3.673931 0.000000 16 O 1.819370 3.847162 5.397487 2.259020 1.521251 17 O 4.013256 6.279817 7.352311 4.734922 1.436965 18 H 3.900943 5.569437 5.929458 4.968434 2.711997 19 H 1.088633 3.706115 5.564431 1.825047 3.020907 16 17 18 19 16 O 0.000000 17 O 2.659767 0.000000 18 H 3.674825 3.004587 0.000000 19 H 2.178077 3.733470 3.714057 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835703 0.7040076 0.5985009 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0221694677 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000033 -0.000046 0.000004 Rot= 1.000000 0.000008 -0.000019 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.165802610424E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=9.88D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.35D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.40D-03 Max=1.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.08D-04 Max=5.71D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.87D-05 Max=9.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=3.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.63D-06 Max=6.92D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=6.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.73D-07 Max=1.89D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=4.67D-08 Max=4.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.06D-08 Max=1.23D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.11D-09 Max=1.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001953595 0.002804930 -0.000001755 2 6 -0.002261457 0.001759550 0.002963555 3 6 0.003786436 0.001470622 -0.005693965 4 6 0.001885058 -0.005608602 -0.005627492 5 6 -0.003968225 -0.000282385 0.003182952 6 6 0.000380530 -0.003019388 0.000945150 7 1 0.001082430 -0.000851890 0.001049486 8 1 -0.000123891 -0.000029005 -0.000015868 9 1 -0.000053937 0.000109793 0.000045733 10 6 -0.017403951 0.007151792 -0.017818721 11 6 -0.030107309 -0.008641532 -0.024466549 12 1 -0.000233897 -0.000083792 0.000091058 13 1 -0.000095223 0.000151605 0.000055915 14 1 -0.001519611 -0.000602053 -0.001743286 15 16 0.017838605 -0.014705324 0.018909106 16 8 0.028339656 0.017205014 0.025447460 17 8 -0.000252349 0.002375745 0.002479263 18 1 -0.000502385 0.000327041 -0.000946369 19 1 0.001255926 0.000467880 0.001144328 ------------------------------------------------------------------- Cartesian Forces: Max 0.030107309 RMS 0.009454862 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 = 0.000004927 at pt 27 Maximum DWI gradient std dev = 0.004459846 at pt 25 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 1.61453 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772285 -1.127467 -0.431270 2 6 0 1.604156 -1.546398 0.154522 3 6 0 0.644891 -0.594940 0.641016 4 6 0 0.936269 0.789880 0.508351 5 6 0 2.159758 1.195984 -0.114476 6 6 0 3.058423 0.262349 -0.569761 7 1 0 -1.157603 -0.502214 1.860371 8 1 0 3.500426 -1.848799 -0.803066 9 1 0 1.381118 -2.606627 0.260078 10 6 0 -0.661201 -1.011706 1.036853 11 6 0 -0.121979 1.729037 0.760352 12 1 0 2.361358 2.261487 -0.223871 13 1 0 3.991334 0.561757 -1.041842 14 1 0 0.009959 2.766749 0.457357 15 16 0 -1.902381 -0.187428 -0.550255 16 8 0 -1.319850 1.230542 -0.450632 17 8 0 -3.205738 -0.638475 -0.141489 18 1 0 -0.875970 -2.074622 1.081472 19 1 0 -0.778398 1.602525 1.621024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372291 0.000000 3 C 2.441145 1.436015 0.000000 4 C 2.816037 2.455497 1.421347 0.000000 5 C 2.423628 2.810999 2.464345 1.431698 0.000000 6 C 1.425708 2.431264 2.833030 2.438063 1.373520 7 H 4.592013 3.409921 2.178167 2.807449 4.217675 8 H 1.090294 2.145754 3.436803 3.906065 3.397388 9 H 2.145046 1.088564 2.175782 3.434500 3.899541 10 C 3.735989 2.489226 1.426975 2.465144 3.762614 11 C 4.237493 3.751673 2.450144 1.437154 2.501159 12 H 3.420071 3.900837 3.442886 2.175467 1.089911 13 H 2.170795 3.402090 3.920285 3.433447 2.148702 14 H 4.856441 4.608298 3.426051 2.183726 2.723221 15 S 4.769731 3.826136 2.841441 3.183348 4.313317 16 O 4.722939 4.077674 2.895564 2.490764 3.495979 17 O 6.004985 4.903777 3.929574 4.429301 5.670495 18 H 4.061436 2.699868 2.167136 3.437740 4.619827 19 H 4.926674 4.212234 2.795536 2.199663 3.436567 6 7 8 9 10 6 C 0.000000 7 H 4.925949 0.000000 8 H 2.169503 5.532126 0.000000 9 H 3.425348 3.665323 2.489185 0.000000 10 C 4.247355 1.088200 4.626571 2.705220 0.000000 11 C 3.746376 2.694632 5.326069 4.616011 2.806936 12 H 2.145248 4.936112 4.304346 4.989350 4.630236 13 H 1.087579 6.005533 2.471595 4.306608 5.333182 14 H 4.076778 3.744031 5.922441 5.549069 3.881107 15 S 4.981190 2.542617 5.658126 4.158188 2.176896 16 O 4.485629 2.893009 5.730760 4.745967 2.770218 17 O 6.343076 2.867205 6.846547 5.007407 2.828862 18 H 4.864921 1.777208 4.770254 2.460115 1.085315 19 H 4.617012 2.151978 6.008010 4.922666 2.681267 11 12 13 14 15 11 C 0.000000 12 H 2.723814 0.000000 13 H 4.640020 2.492986 0.000000 14 H 1.089063 2.499688 4.791757 0.000000 15 S 2.925809 4.927796 5.961443 3.660531 0.000000 16 O 1.774788 3.829564 5.385673 2.225482 1.536198 17 O 3.990990 6.277669 7.351804 4.721745 1.438497 18 H 3.890944 5.566513 5.928710 4.961176 2.697694 19 H 1.089792 3.700802 5.560970 1.825115 3.030135 16 17 18 19 16 O 0.000000 17 O 2.673082 0.000000 18 H 3.669943 2.997660 0.000000 19 H 2.173315 3.744397 3.717802 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0935556 0.7058701 0.5992948 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2578218379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000022 -0.000040 -0.000009 Rot= 1.000000 0.000005 -0.000019 -0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.220561122222E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=9.74D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.31D-03 Max=6.08D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.76D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=9.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.21D-05 Max=2.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.83D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.95D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.21D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.57D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=4.70D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.02D-08 Max=8.81D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.69D-09 Max=1.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002317882 0.003130861 0.000056105 2 6 -0.002535161 0.001880054 0.003435589 3 6 0.003812795 0.000960910 -0.006713443 4 6 0.001771453 -0.005624891 -0.006744988 5 6 -0.004400801 -0.000211160 0.003777894 6 6 0.000458489 -0.003448056 0.001179853 7 1 0.001217633 -0.000973354 0.001101146 8 1 -0.000145489 -0.000041342 -0.000023613 9 1 -0.000044821 0.000109871 0.000043910 10 6 -0.019675495 0.008203811 -0.020326396 11 6 -0.034671553 -0.010302778 -0.028502617 12 1 -0.000259172 -0.000087497 0.000102547 13 1 -0.000119488 0.000180123 0.000051824 14 1 -0.001648185 -0.000659683 -0.001861116 15 16 0.020759392 -0.017756115 0.021920781 16 8 0.032657120 0.020838032 0.029553818 17 8 -0.000325285 0.002830941 0.002936771 18 1 -0.000620149 0.000376818 -0.001141416 19 1 0.001450836 0.000593457 0.001153351 ------------------------------------------------------------------- Cartesian Forces: Max 0.034671553 RMS 0.010959943 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 = 0.000006872 at pt 28 Maximum DWI gradient std dev = 0.003720460 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 1.88367 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.773562 -1.125782 -0.431214 2 6 0 1.602787 -1.545417 0.156401 3 6 0 0.646840 -0.594549 0.637283 4 6 0 0.937124 0.786957 0.504578 5 6 0 2.157383 1.195901 -0.112386 6 6 0 3.058674 0.260480 -0.569083 7 1 0 -1.150065 -0.508277 1.867508 8 1 0 3.499503 -1.849103 -0.803226 9 1 0 1.380904 -2.605989 0.260351 10 6 0 -0.671850 -1.007273 1.025753 11 6 0 -0.140847 1.723360 0.744660 12 1 0 2.359733 2.260976 -0.223205 13 1 0 3.990528 0.562942 -1.041516 14 1 0 -0.000461 2.762548 0.445632 15 16 0 -1.898077 -0.191138 -0.545726 16 8 0 -1.306510 1.239237 -0.438487 17 8 0 -3.205861 -0.637272 -0.140267 18 1 0 -0.880175 -2.072177 1.073839 19 1 0 -0.769595 1.606406 1.628737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375536 0.000000 3 C 2.438615 1.431515 0.000000 4 C 2.811899 2.450368 1.417897 0.000000 5 C 2.423126 2.809742 2.459564 1.427204 0.000000 6 C 1.421977 2.430473 2.829017 2.435344 1.376921 7 H 4.589148 3.403196 2.179395 2.809193 4.214667 8 H 1.090219 2.147240 3.433171 3.901916 3.398616 9 H 2.146805 1.088508 2.174125 3.430550 3.898233 10 C 3.742681 2.493862 1.435337 2.465701 3.762167 11 C 4.241941 3.751162 2.450445 1.447934 2.508905 12 H 3.418282 3.899449 3.439254 2.173987 1.089776 13 H 2.169162 3.403159 3.916427 3.429850 2.150428 14 H 4.856250 4.605716 3.424299 2.187579 2.724346 15 S 4.765593 3.818783 2.835287 3.177762 4.307948 16 O 4.715968 4.070897 2.887149 2.475444 3.479479 17 O 6.006395 4.902635 3.930612 4.428157 5.667953 18 H 4.063329 2.698939 2.169272 3.435299 4.616733 19 H 4.925668 4.210696 2.798833 2.201844 3.430338 6 7 8 9 10 6 C 0.000000 7 H 4.923561 0.000000 8 H 2.167831 5.527126 0.000000 9 H 3.423378 3.659119 2.488480 0.000000 10 C 4.250590 1.089145 4.631850 2.712109 0.000000 11 C 3.755380 2.694349 5.330159 4.614493 2.795950 12 H 2.147123 4.935436 4.304445 4.987914 4.629454 13 H 1.087671 6.002968 2.473024 4.306636 5.336380 14 H 4.080233 3.747214 5.922560 5.546502 3.872835 15 S 4.977337 2.546331 5.652347 4.151263 2.153893 16 O 4.475472 2.897567 5.724390 4.743030 2.755648 17 O 6.343046 2.876473 6.846163 5.007469 2.813843 18 H 4.863642 1.774411 4.770191 2.461544 1.086155 19 H 4.614929 2.161864 6.006678 4.923555 2.684112 11 12 13 14 15 11 C 0.000000 12 H 2.734720 0.000000 13 H 4.648146 2.492478 0.000000 14 H 1.090429 2.503884 4.793524 0.000000 15 S 2.901423 4.924005 5.957358 3.648012 0.000000 16 O 1.730023 3.812038 5.373977 2.192694 1.551587 17 O 3.968626 6.275552 7.351243 4.709208 1.440046 18 H 3.880859 5.563771 5.928097 4.954100 2.682802 19 H 1.091143 3.694705 5.556783 1.824272 3.038572 16 17 18 19 16 O 0.000000 17 O 2.686588 0.000000 18 H 3.665291 2.990287 0.000000 19 H 2.167142 3.754845 3.721843 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1033480 0.7077400 0.6000599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.4973731421 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000019 -0.000034 -0.000031 Rot= 1.000000 0.000003 -0.000017 -0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.281696187666E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-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=1.38D-02 Max=9.56D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.27D-03 Max=5.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.28D-03 Max=8.49D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.43D-04 Max=4.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.63D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.15D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.19D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.09D-07 Max=5.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.72D-07 Max=2.22D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=5.04D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.16D-08 Max=8.92D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=2.00D-09 Max=1.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002528159 0.003213512 0.000193451 2 6 -0.002615402 0.001829336 0.003702064 3 6 0.003278738 0.000273102 -0.007488657 4 6 0.001209761 -0.005134552 -0.007646487 5 6 -0.004567521 -0.000113870 0.004157647 6 6 0.000487057 -0.003583717 0.001435514 7 1 0.001254940 -0.001035305 0.001022840 8 1 -0.000156215 -0.000051496 -0.000023463 9 1 -0.000024804 0.000098329 0.000046472 10 6 -0.020867208 0.008855940 -0.022033608 11 6 -0.037211878 -0.011547591 -0.031118200 12 1 -0.000270779 -0.000083118 0.000116141 13 1 -0.000138511 0.000202478 0.000053296 14 1 -0.001685156 -0.000681184 -0.001879928 15 16 0.023177809 -0.020034936 0.024312546 16 8 0.035052619 0.023340448 0.032180451 17 8 -0.000254217 0.003359003 0.003282043 18 1 -0.000742939 0.000413693 -0.001329146 19 1 0.001545548 0.000679929 0.001017023 ------------------------------------------------------------------- Cartesian Forces: Max 0.037211878 RMS 0.011928800 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 = 0.000007622 at pt 19 Maximum DWI gradient std dev = 0.003118990 at pt 71 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.15281 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.774838 -1.124198 -0.431072 2 6 0 1.601492 -1.544548 0.158264 3 6 0 0.648301 -0.594542 0.633415 4 6 0 0.937559 0.784526 0.500609 5 6 0 2.155107 1.195873 -0.110269 6 6 0 3.058914 0.258710 -0.568308 7 1 0 -1.142945 -0.514249 1.873468 8 1 0 3.498595 -1.849435 -0.803347 9 1 0 1.380842 -2.605481 0.260646 10 6 0 -0.682296 -1.002837 1.014560 11 6 0 -0.159491 1.717483 0.728860 12 1 0 2.358155 2.260533 -0.222479 13 1 0 3.989679 0.564180 -1.041178 14 1 0 -0.010304 2.758518 0.434673 15 16 0 -1.893589 -0.195008 -0.541041 16 8 0 -1.293340 1.248185 -0.426287 17 8 0 -3.205922 -0.635920 -0.139000 18 1 0 -0.884882 -2.069686 1.065532 19 1 0 -0.760902 1.610489 1.634849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378678 0.000000 3 C 2.436356 1.427184 0.000000 4 C 2.808355 2.445934 1.415322 0.000000 5 C 2.422749 2.808649 2.455426 1.422955 0.000000 6 C 1.418439 2.429759 2.825462 2.432943 1.380195 7 H 4.586062 3.396376 2.180077 2.810703 4.211517 8 H 1.090129 2.148640 3.429756 3.898328 3.399885 9 H 2.148464 1.088460 2.172430 3.427277 3.897096 10 C 3.749181 2.498476 1.443075 2.466322 3.761705 11 C 4.246279 3.750665 2.450938 1.458089 2.516660 12 H 3.416657 3.898224 3.436220 2.172452 1.089643 13 H 2.167645 3.404238 3.913018 3.426528 2.152041 14 H 4.856132 4.603332 3.422904 2.190762 2.725404 15 S 4.761271 3.811283 2.828459 3.171738 4.302564 16 O 4.709384 4.064617 2.878989 2.459883 3.463291 17 O 6.007763 4.901550 3.931077 4.426646 5.665414 18 H 4.065382 2.698325 2.171042 3.433214 4.613883 19 H 4.924226 4.208974 2.801942 2.203062 3.423515 6 7 8 9 10 6 C 0.000000 7 H 4.920910 0.000000 8 H 2.166297 5.521952 0.000000 9 H 3.421503 3.652937 2.487682 0.000000 10 C 4.253660 1.090247 4.636957 2.719080 0.000000 11 C 3.764145 2.694056 5.334057 4.613011 2.784797 12 H 2.148942 4.934583 4.304631 4.986646 4.628628 13 H 1.087769 6.000166 2.474523 4.306683 5.339377 14 H 4.083516 3.750202 5.922694 5.544192 3.864665 15 S 4.973318 2.548575 5.646379 4.144271 2.130660 16 O 4.465573 2.901321 5.718398 4.740661 2.741626 17 O 6.342936 2.884563 6.845767 5.007723 2.798931 18 H 4.862550 1.771649 4.770335 2.463418 1.087109 19 H 4.612179 2.171959 6.004931 4.924419 2.687082 11 12 13 14 15 11 C 0.000000 12 H 2.745631 0.000000 13 H 4.656045 2.491937 0.000000 14 H 1.092043 2.507875 4.795114 0.000000 15 S 2.877041 4.920213 5.953095 3.636221 0.000000 16 O 1.685294 3.794707 5.362484 2.160680 1.567251 17 O 3.946192 6.273385 7.350567 4.697158 1.441616 18 H 3.870684 5.561210 5.927632 4.947164 2.667018 19 H 1.092684 3.687918 5.551928 1.822578 3.045865 16 17 18 19 16 O 0.000000 17 O 2.700066 0.000000 18 H 3.660687 2.982248 0.000000 19 H 2.159405 3.764441 3.726014 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1130723 0.7096454 0.6008122 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7450240601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000022 -0.000028 -0.000059 Rot= 1.000000 0.000001 -0.000014 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346068728352E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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=1.37D-02 Max=9.42D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=5.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.14D-04 Max=3.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.03D-05 Max=8.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=2.05D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.42D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=1.85D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=5.24D-08 Max=5.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.14D-08 Max=7.88D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.94D-09 Max=1.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002579192 0.003079778 0.000407168 2 6 -0.002524741 0.001630345 0.003763424 3 6 0.002316541 -0.000423250 -0.008040336 4 6 0.000307953 -0.004356183 -0.008311267 5 6 -0.004506784 -0.000011084 0.004315068 6 6 0.000465195 -0.003443338 0.001705367 7 1 0.001200786 -0.001042044 0.000844609 8 1 -0.000154922 -0.000057661 -0.000013656 9 1 0.000003268 0.000077868 0.000055951 10 6 -0.021073432 0.009097622 -0.022970884 11 6 -0.037550555 -0.012172914 -0.032055837 12 1 -0.000269592 -0.000072726 0.000134013 13 1 -0.000150360 0.000217395 0.000063025 14 1 -0.001628066 -0.000662217 -0.001808104 15 16 0.025045445 -0.021491277 0.026040483 16 8 0.035293530 0.024524347 0.033066373 17 8 -0.000031389 0.003952386 0.003515817 18 1 -0.000858280 0.000434293 -0.001492903 19 1 0.001536211 0.000718659 0.000781688 ------------------------------------------------------------------- Cartesian Forces: Max 0.037550555 RMS 0.012314746 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 = 0.000007763 at pt 19 Maximum DWI gradient std dev = 0.002779131 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.42195 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776103 -1.122728 -0.430807 2 6 0 1.600277 -1.543807 0.160111 3 6 0 0.649202 -0.594868 0.629323 4 6 0 0.937486 0.782527 0.496371 5 6 0 2.152910 1.195893 -0.108129 6 6 0 3.059130 0.257071 -0.567398 7 1 0 -1.136360 -0.520136 1.878141 8 1 0 3.497728 -1.849786 -0.803377 9 1 0 1.380958 -2.605112 0.261021 10 6 0 -0.692626 -0.998378 1.003083 11 6 0 -0.177757 1.711475 0.713040 12 1 0 2.356614 2.260160 -0.221630 13 1 0 3.988788 0.565483 -1.040757 14 1 0 -0.019540 2.754701 0.424395 15 16 0 -1.888808 -0.199075 -0.536099 16 8 0 -1.280490 1.257322 -0.414099 17 8 0 -3.205874 -0.634338 -0.137665 18 1 0 -0.890217 -2.067129 1.056359 19 1 0 -0.752478 1.614678 1.639339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381687 0.000000 3 C 2.434383 1.423091 0.000000 4 C 2.805382 2.442170 1.413507 0.000000 5 C 2.422497 2.807724 2.451897 1.418995 0.000000 6 C 1.415135 2.429133 2.822356 2.430860 1.383310 7 H 4.582764 3.389500 2.180221 2.811949 4.208244 8 H 1.090030 2.149943 3.426595 3.895287 3.401186 9 H 2.150004 1.088417 2.170759 3.424640 3.896129 10 C 3.755474 2.503097 1.450178 2.466910 3.761208 11 C 4.250457 3.750200 2.451548 1.467534 2.524312 12 H 3.415210 3.897171 3.433739 2.170910 1.089515 13 H 2.166264 3.405316 3.910041 3.423494 2.153522 14 H 4.856073 4.601176 3.421816 2.193296 2.726354 15 S 4.756639 3.803515 2.820702 3.165040 4.297043 16 O 4.703282 4.058923 2.871071 2.444137 3.447554 17 O 6.009035 4.900499 3.930832 4.424584 5.662789 18 H 4.067611 2.698090 2.172492 3.431418 4.611287 19 H 4.922376 4.207090 2.804806 2.203368 3.416183 6 7 8 9 10 6 C 0.000000 7 H 4.918013 0.000000 8 H 2.164926 5.516637 0.000000 9 H 3.419741 3.646792 2.486800 0.000000 10 C 4.256552 1.091486 4.641903 2.726170 0.000000 11 C 3.772565 2.693784 5.337724 4.611599 2.773539 12 H 2.150685 4.933554 4.304907 4.985552 4.627726 13 H 1.087865 5.997139 2.476089 4.306748 5.342151 14 H 4.086565 3.753028 5.922829 5.542173 3.856620 15 S 4.969018 2.549081 5.640130 4.137123 2.106851 16 O 4.456041 2.904220 5.712883 4.738934 2.728034 17 O 6.342677 2.891263 6.845346 5.008186 2.783927 18 H 4.861670 1.768926 4.770736 2.465812 1.088168 19 H 4.608811 2.182161 6.002802 4.925235 2.690068 11 12 13 14 15 11 C 0.000000 12 H 2.756392 0.000000 13 H 4.663603 2.491363 0.000000 14 H 1.093923 2.511579 4.796461 0.000000 15 S 2.852762 4.916334 5.948560 3.625121 0.000000 16 O 1.640950 3.777731 5.351320 2.129603 1.583044 17 O 3.923778 6.271080 7.349714 4.685533 1.443213 18 H 3.860482 5.558831 5.927330 4.940395 2.650044 19 H 1.094397 3.680531 5.546470 1.820148 3.051800 16 17 18 19 16 O 0.000000 17 O 2.713282 0.000000 18 H 3.656027 2.973356 0.000000 19 H 2.150141 3.772926 3.730220 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1228308 0.7116127 0.6015651 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0036477455 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000028 -0.000023 -0.000088 Rot= 1.000000 -0.000001 -0.000010 -0.000007 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.410448512505E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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=1.36D-02 Max=9.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=5.65D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=9.20D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=7.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.61D-06 Max=6.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.73D-07 Max=4.84D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.85D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=5.00D-08 Max=4.61D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.08D-08 Max=7.85D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.87D-09 Max=1.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002487736 0.002782248 0.000686199 2 6 -0.002309925 0.001322054 0.003643679 3 6 0.001099414 -0.001003791 -0.008416788 4 6 -0.000768767 -0.003501345 -0.008744455 5 6 -0.004276378 0.000080401 0.004269685 6 6 0.000399026 -0.003081778 0.001981026 7 1 0.001073627 -0.001005638 0.000604982 8 1 -0.000141662 -0.000058597 0.000006829 9 1 0.000035604 0.000051789 0.000073665 10 6 -0.020463923 0.008944685 -0.023201968 11 6 -0.035683821 -0.011997689 -0.031161831 12 1 -0.000257329 -0.000058687 0.000157601 13 1 -0.000153972 0.000224252 0.000082446 14 1 -0.001480288 -0.000600341 -0.001656613 15 16 0.026324520 -0.022190301 0.027067542 16 8 0.033306148 0.024353608 0.032062743 17 8 0.000326343 0.004593150 0.003656842 18 1 -0.000952733 0.000435373 -0.001617544 19 1 0.001436378 0.000710607 0.000505960 ------------------------------------------------------------------- Cartesian Forces: Max 0.035683821 RMS 0.012118058 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= -0.0011202077 Current lowest Hessian eigenvalue = 0.0002113442 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007726 at pt 29 Maximum DWI gradient std dev = 0.002567684 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.69108 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.777351 -1.121371 -0.430369 2 6 0 1.599135 -1.543209 0.161947 3 6 0 0.649473 -0.595478 0.624865 4 6 0 0.936831 0.780873 0.491754 5 6 0 2.150759 1.195955 -0.105953 6 6 0 3.059312 0.255584 -0.566297 7 1 0 -1.130391 -0.526007 1.881447 8 1 0 3.496933 -1.850140 -0.803244 9 1 0 1.381282 -2.604895 0.261554 10 6 0 -0.702981 -0.993866 0.991073 11 6 0 -0.195431 1.705480 0.697366 12 1 0 2.355097 2.259858 -0.220569 13 1 0 3.987860 0.566871 -1.040163 14 1 0 -0.028073 2.751181 0.414763 15 16 0 -1.883594 -0.203421 -0.530777 16 8 0 -1.268189 1.266602 -0.402055 17 8 0 -3.205662 -0.632419 -0.136220 18 1 0 -0.896314 -2.064498 1.046092 19 1 0 -0.744413 1.618918 1.642290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384549 0.000000 3 C 2.432683 1.419277 0.000000 4 C 2.802919 2.439011 1.412315 0.000000 5 C 2.422367 2.806969 2.448915 1.415333 0.000000 6 C 1.412085 2.428603 2.819662 2.429059 1.386248 7 H 4.579236 3.382558 2.179849 2.812933 4.204861 8 H 1.089926 2.151148 3.423697 3.892733 3.402513 9 H 2.151420 1.088375 2.169170 3.422565 3.895332 10 C 3.761577 2.507781 1.456693 2.467387 3.760666 11 C 4.254445 3.749816 2.452249 1.476208 2.531708 12 H 3.413946 3.896296 3.431743 2.169397 1.089395 13 H 2.165027 3.406393 3.907454 3.420723 2.154863 14 H 4.856059 4.599294 3.421014 2.195241 2.727119 15 S 4.751539 3.795300 2.811698 3.157404 4.291239 16 O 4.697830 4.053971 2.863448 2.428361 3.432473 17 O 6.010161 4.899441 3.929718 4.421763 5.659956 18 H 4.070041 2.698281 2.173686 3.429846 4.608949 19 H 4.920155 4.205079 2.807423 2.202870 3.408412 6 7 8 9 10 6 C 0.000000 7 H 4.914870 0.000000 8 H 2.163731 5.511173 0.000000 9 H 3.418108 3.640650 2.485845 0.000000 10 C 4.259269 1.092858 4.646725 2.733453 0.000000 11 C 3.780528 2.693647 5.341144 4.610346 2.762307 12 H 2.152338 4.932358 4.305274 4.984635 4.626731 13 H 1.087957 5.993887 2.477718 4.306834 5.344699 14 H 4.089306 3.755827 5.922952 5.540515 3.848768 15 S 4.964299 2.547588 5.633471 4.129684 2.081990 16 O 4.447066 2.906341 5.708014 4.737991 2.714771 17 O 6.342193 2.896386 6.844892 5.008887 2.768546 18 H 4.861024 1.766229 4.771437 2.468800 1.089338 19 H 4.604874 2.192460 6.000335 4.926014 2.693036 11 12 13 14 15 11 C 0.000000 12 H 2.766792 0.000000 13 H 4.670692 2.490753 0.000000 14 H 1.096068 2.514865 4.797471 0.000000 15 S 2.828804 4.912278 5.943635 3.614786 0.000000 16 O 1.597545 3.761343 5.340679 2.099775 1.598830 17 O 3.901554 6.268527 7.348616 4.674335 1.444845 18 H 3.850400 5.556632 5.927201 4.933881 2.631511 19 H 1.096246 3.672603 5.540466 1.817137 3.056284 16 17 18 19 16 O 0.000000 17 O 2.725940 0.000000 18 H 3.651253 2.963411 0.000000 19 H 2.139583 3.780128 3.734445 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1327105 0.7136716 0.6023306 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2750297857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000035 -0.000018 -0.000117 Rot= 1.000000 -0.000005 -0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.471693395172E-01 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.95D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.19D-03 Max=5.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.73D-04 Max=3.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.73D-06 Max=7.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.01D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.76D-07 Max=4.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.78D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=4.62D-08 Max=3.91D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 1 RMS=1.01D-08 Max=7.49D-08 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=1.79D-09 Max=1.19D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002277223 0.002375606 0.001018172 2 6 -0.002021616 0.000945653 0.003370413 3 6 -0.000216083 -0.001403787 -0.008664666 4 6 -0.001852287 -0.002720323 -0.008950919 5 6 -0.003926252 0.000147320 0.004045624 6 6 0.000297807 -0.002562902 0.002252659 7 1 0.000895302 -0.000940201 0.000339953 8 1 -0.000116901 -0.000053542 0.000039105 9 1 0.000068238 0.000023264 0.000099959 10 6 -0.019189545 0.008413808 -0.022768804 11 6 -0.031696703 -0.010887544 -0.028360675 12 1 -0.000235637 -0.000043035 0.000187714 13 1 -0.000148495 0.000222602 0.000112346 14 1 -0.001249888 -0.000495581 -0.001436909 15 16 0.026960126 -0.022230178 0.027323746 16 8 0.029111048 0.022873865 0.029104931 17 8 0.000788336 0.005258965 0.003732198 18 1 -0.001013027 0.000413718 -0.001690108 19 1 0.001268354 0.000662291 0.000245261 ------------------------------------------------------------------- Cartesian Forces: Max 0.031696703 RMS 0.011366630 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007631 at pt 29 Maximum DWI gradient std dev = 0.002591019 at pt 36 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 2.96017 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.778583 -1.120124 -0.429677 2 6 0 1.598048 -1.542774 0.163783 3 6 0 0.649008 -0.596335 0.619808 4 6 0 0.935502 0.779460 0.486583 5 6 0 2.148606 1.196052 -0.103719 6 6 0 3.059448 0.254268 -0.564922 7 1 0 -1.125109 -0.532010 1.883283 8 1 0 3.496260 -1.850475 -0.802826 9 1 0 1.381855 -2.604851 0.262355 10 6 0 -0.713557 -0.989276 0.978194 11 6 0 -0.212166 1.699747 0.682138 12 1 0 2.353592 2.259631 -0.219162 13 1 0 3.986905 0.568369 -1.039260 14 1 0 -0.035705 2.748112 0.405807 15 16 0 -1.877749 -0.208185 -0.524912 16 8 0 -1.256816 1.275988 -0.390387 17 8 0 -3.205211 -0.629999 -0.134593 18 1 0 -0.903334 -2.061807 1.034412 19 1 0 -0.736737 1.623190 1.643873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387260 0.000000 3 C 2.431227 1.415762 0.000000 4 C 2.800874 2.436378 1.411608 0.000000 5 C 2.422352 2.806393 2.446413 1.411958 0.000000 6 C 1.409301 2.428181 2.817327 2.427475 1.388992 7 H 4.575421 3.375487 2.178991 2.813689 4.201379 8 H 1.089822 2.152259 3.421052 3.890579 3.403857 9 H 2.152713 1.088331 2.167712 3.420974 3.894712 10 C 3.767528 2.512597 1.462678 2.467692 3.760076 11 C 4.258214 3.749602 2.453059 1.484020 2.538607 12 H 3.412869 3.895610 3.430162 2.167939 1.089287 13 H 2.163941 3.407474 3.905201 3.418160 2.156053 14 H 4.856078 4.597763 3.420519 2.196670 2.727585 15 S 4.745749 3.786370 2.800990 3.148483 4.284952 16 O 4.693329 4.050034 2.856266 2.412856 3.418401 17 O 6.011081 4.898315 3.927501 4.417911 5.656746 18 H 4.072694 2.698944 2.174689 3.428444 4.606878 19 H 4.917607 4.203002 2.809856 2.201724 3.400255 6 7 8 9 10 6 C 0.000000 7 H 4.911462 0.000000 8 H 2.162717 5.505505 0.000000 9 H 3.416617 3.634412 2.484834 0.000000 10 C 4.261828 1.094375 4.651478 2.741032 0.000000 11 C 3.787879 2.693873 5.344307 4.609413 2.751343 12 H 2.153895 4.931013 4.305731 4.983906 4.625631 13 H 1.088041 5.990391 2.479403 4.306950 5.347030 14 H 4.091643 3.758847 5.923053 5.539338 3.841247 15 S 4.958969 2.543764 5.626217 4.121749 2.055425 16 O 4.438976 2.907882 5.704086 4.738098 2.701771 17 O 6.341377 2.899699 6.844399 5.009868 2.752401 18 H 4.860629 1.763533 4.772476 2.472459 1.090641 19 H 4.600407 2.202961 5.997579 4.926800 2.696043 11 12 13 14 15 11 C 0.000000 12 H 2.776495 0.000000 13 H 4.677118 2.490108 0.000000 14 H 1.098438 2.517526 4.798009 0.000000 15 S 2.805591 4.907936 5.938161 3.605419 0.000000 16 O 1.556012 3.745920 5.330888 2.071758 1.614442 17 O 3.879831 6.265573 7.347179 4.663629 1.446524 18 H 3.840716 5.554623 5.927257 4.927803 2.610918 19 H 1.098167 3.664163 5.533954 1.813754 3.059325 16 17 18 19 16 O 0.000000 17 O 2.737602 0.000000 18 H 3.646352 2.952167 0.000000 19 H 2.128202 3.785918 3.738771 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1427788 0.7158597 0.6031202 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5596012738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000043 -0.000013 -0.000144 Rot= 1.000000 -0.000010 0.000002 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.526910767256E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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=1.33D-02 Max=8.53D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.97D-05 Max=6.74D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.76D-06 Max=7.70D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.00D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.67D-07 Max=4.75D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.69D-07 Max=1.87D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=4.23D-08 Max=3.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=9.41D-09 Max=7.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001970787 0.001907810 0.001391605 2 6 -0.001706545 0.000539292 0.002964005 3 6 -0.001500283 -0.001604929 -0.008813775 4 6 -0.002794074 -0.002094611 -0.008919593 5 6 -0.003488402 0.000179676 0.003660792 6 6 0.000173896 -0.001949089 0.002507247 7 1 0.000687813 -0.000859399 0.000080380 8 1 -0.000080954 -0.000042258 0.000085004 9 1 0.000097173 -0.000004869 0.000134174 10 6 -0.017341739 0.007504930 -0.021658392 11 6 -0.025798188 -0.008797581 -0.023715014 12 1 -0.000205552 -0.000027374 0.000224370 13 1 -0.000132686 0.000211717 0.000153293 14 1 -0.000951181 -0.000353204 -0.001161650 15 16 0.026857079 -0.021687209 0.026677282 16 8 0.022865668 0.020204733 0.024271746 17 8 0.001314872 0.005923707 0.003772273 18 1 -0.001025295 0.000365404 -0.001698001 19 1 0.001057612 0.000583254 0.000044254 ------------------------------------------------------------------- Cartesian Forces: Max 0.026857079 RMS 0.010127972 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 = 0.000007336 at pt 29 Maximum DWI gradient std dev = 0.002949917 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26902 NET REACTION COORDINATE UP TO THIS POINT = 3.22919 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.779800 -1.118983 -0.428595 2 6 0 1.596981 -1.542540 0.165626 3 6 0 0.647622 -0.597421 0.613782 4 6 0 0.933371 0.778171 0.480605 5 6 0 2.146398 1.196175 -0.101405 6 6 0 3.059520 0.253152 -0.563140 7 1 0 -1.120614 -0.538401 1.883472 8 1 0 3.495803 -1.850751 -0.801891 9 1 0 1.382733 -2.605017 0.263603 10 6 0 -0.724573 -0.984622 0.964021 11 6 0 -0.227344 1.694716 0.667900 12 1 0 2.352094 2.259484 -0.217182 13 1 0 3.985960 0.570004 -1.037815 14 1 0 -0.042076 2.745747 0.397669 15 16 0 -1.870995 -0.213588 -0.518303 16 8 0 -1.247044 1.285428 -0.379512 17 8 0 -3.204406 -0.626815 -0.132657 18 1 0 -0.911453 -2.059133 1.020888 19 1 0 -0.729434 1.627512 1.644362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389805 0.000000 3 C 2.429971 1.412577 0.000000 4 C 2.799132 2.434192 1.411256 0.000000 5 C 2.422439 2.806015 2.444342 1.408863 0.000000 6 C 1.406806 2.427886 2.815292 2.426016 1.391504 7 H 4.571209 3.368176 2.177671 2.814295 4.197839 8 H 1.089722 2.153279 3.418640 3.888713 3.405192 9 H 2.153888 1.088283 2.166438 3.419792 3.894288 10 C 3.773335 2.517602 1.468166 2.467775 3.759452 11 C 4.261704 3.749703 2.454056 1.490770 2.544607 12 H 3.411989 3.895141 3.428940 2.166556 1.089193 13 H 2.163019 3.408568 3.903224 3.415733 2.157068 14 H 4.856113 4.596711 3.420404 2.197664 2.727575 15 S 4.738953 3.776338 2.787898 3.137813 4.277929 16 O 4.690316 4.047598 2.849827 2.398191 3.405988 17 O 6.011699 4.897023 3.923793 4.412627 5.652908 18 H 4.075565 2.700108 2.175558 3.427183 4.605109 19 H 4.914785 4.200963 2.812242 2.200143 3.391778 6 7 8 9 10 6 C 0.000000 7 H 4.907747 0.000000 8 H 2.161887 5.499522 0.000000 9 H 3.415297 3.627894 2.483800 0.000000 10 C 4.264231 1.096062 4.656200 2.749000 0.000000 11 C 3.794344 2.694876 5.347191 4.609068 2.741127 12 H 2.155343 4.929564 4.306273 4.983391 4.624429 13 H 1.088119 5.986616 2.481122 4.307115 5.349143 14 H 4.093419 3.762510 5.923118 5.538838 3.834346 15 S 4.952760 2.537144 5.618118 4.113035 2.026342 16 O 4.432359 2.909198 5.701633 4.739713 2.689086 17 O 6.340065 2.900824 6.843880 5.011202 2.735013 18 H 4.860497 1.760803 4.773872 2.476844 1.092123 19 H 4.595443 2.213905 5.994589 4.927681 2.699284 11 12 13 14 15 11 C 0.000000 12 H 2.784930 0.000000 13 H 4.682561 2.489438 0.000000 14 H 1.100915 2.519235 4.797869 0.000000 15 S 2.783934 4.903186 5.931933 3.597445 0.000000 16 O 1.518018 3.732148 5.322548 2.046580 1.629609 17 O 3.859183 6.261993 7.345274 4.653573 1.448262 18 H 3.831970 5.552838 5.927502 4.922509 2.587637 19 H 1.100040 3.655208 5.526964 1.810291 3.061034 16 17 18 19 16 O 0.000000 17 O 2.747522 0.000000 18 H 3.641405 2.939359 0.000000 19 H 2.116839 3.790154 3.743422 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1530420 0.7182240 0.6039440 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8548846622 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000047 -0.000008 -0.000163 Rot= 1.000000 -0.000020 0.000011 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573798024323E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.32D-02 Max=8.27D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.45D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.12D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.79D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.87D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.69D-06 Max=8.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.96D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.52D-07 Max=4.59D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.59D-07 Max=1.69D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.87D-08 Max=3.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.73D-09 Max=7.09D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001594136 0.001421722 0.001792409 2 6 -0.001409085 0.000139818 0.002435202 3 6 -0.002629320 -0.001618190 -0.008865193 4 6 -0.003469840 -0.001643250 -0.008618288 5 6 -0.002980200 0.000171867 0.003127476 6 6 0.000046689 -0.001306142 0.002724803 7 1 0.000474416 -0.000775863 -0.000144099 8 1 -0.000033974 -0.000025326 0.000147228 9 1 0.000117987 -0.000029841 0.000173700 10 6 -0.014946483 0.006191521 -0.019783324 11 6 -0.018514583 -0.005872711 -0.017619787 12 1 -0.000167463 -0.000013057 0.000265770 13 1 -0.000104515 0.000190261 0.000205522 14 1 -0.000611190 -0.000188068 -0.000850606 15 16 0.025859550 -0.020576631 0.024910895 16 8 0.015063647 0.016611570 0.017984366 17 8 0.001852958 0.006551555 0.003809114 18 1 -0.000973441 0.000285131 -0.001626431 19 1 0.000830712 0.000485633 -0.000068759 ------------------------------------------------------------------- Cartesian Forces: Max 0.025859550 RMS 0.008551383 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 = 0.000006472 at pt 29 Maximum DWI gradient std dev = 0.003675531 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26881 NET REACTION COORDINATE UP TO THIS POINT = 3.49800 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780984 -1.117965 -0.426896 2 6 0 1.595878 -1.542571 0.167428 3 6 0 0.645037 -0.598727 0.606254 4 6 0 0.930268 0.776892 0.473513 5 6 0 2.144097 1.196306 -0.099023 6 6 0 3.059513 0.252289 -0.560749 7 1 0 -1.117065 -0.545578 1.881782 8 1 0 3.495763 -1.850903 -0.799989 9 1 0 1.383978 -2.605452 0.265568 10 6 0 -0.736089 -0.980103 0.948244 11 6 0 -0.239909 1.691112 0.655584 12 1 0 2.350645 2.259431 -0.214282 13 1 0 3.985138 0.571771 -1.035419 14 1 0 -0.046582 2.744484 0.390687 15 16 0 -1.863027 -0.219899 -0.510811 16 8 0 -1.240030 1.294775 -0.370135 17 8 0 -3.203072 -0.622453 -0.130198 18 1 0 -0.920677 -2.056745 1.005151 19 1 0 -0.722482 1.631918 1.644158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392117 0.000000 3 C 2.428843 1.409790 0.000000 4 C 2.797565 2.432413 1.411135 0.000000 5 C 2.422597 2.805885 2.442691 1.406090 0.000000 6 C 1.404667 2.427754 2.813506 2.424580 1.393680 7 H 4.566444 3.360516 2.175960 2.814910 4.194393 8 H 1.089636 2.154189 3.416446 3.887014 3.406441 9 H 2.154937 1.088232 2.165420 3.418968 3.894107 10 C 3.778865 2.522719 1.473062 2.467619 3.758855 11 C 4.264795 3.750349 2.455387 1.496082 2.549069 12 H 3.411334 3.894945 3.428039 2.165285 1.089120 13 H 2.162289 3.409670 3.901465 3.413383 2.157849 14 H 4.856139 4.596342 3.420799 2.198298 2.726856 15 S 4.730793 3.764770 2.771593 3.124897 4.269923 16 O 4.689679 4.047454 2.844673 2.385401 3.396397 17 O 6.011863 4.895419 3.918019 4.405353 5.648104 18 H 4.078525 2.701704 2.176326 3.426095 4.603736 19 H 4.911761 4.199155 2.814806 2.198422 3.383152 6 7 8 9 10 6 C 0.000000 7 H 4.903708 0.000000 8 H 2.161242 5.493083 0.000000 9 H 3.414220 3.620835 2.482820 0.000000 10 C 4.266431 1.097929 4.660813 2.757261 0.000000 11 C 3.799455 2.697360 5.349749 4.609727 2.732624 12 H 2.156653 4.928142 4.306878 4.983151 4.623200 13 H 1.088192 5.982559 2.482794 4.307359 5.351001 14 H 4.094397 3.767467 5.923132 5.539311 3.828686 15 S 4.945386 2.527257 5.608959 4.103251 1.994177 16 O 4.428225 2.910868 5.701561 4.743554 2.677153 17 O 6.338022 2.899207 6.843399 5.012978 2.716056 18 H 4.860616 1.758031 4.775547 2.481834 1.093832 19 H 4.590041 2.225680 5.991451 4.928792 2.703171 11 12 13 14 15 11 C 0.000000 12 H 2.791169 0.000000 13 H 4.686516 2.488781 0.000000 14 H 1.103240 2.519516 4.796793 0.000000 15 S 2.765312 4.897963 5.924777 3.591620 0.000000 16 O 1.486413 3.721263 5.316739 2.026037 1.643822 17 O 3.840622 6.257484 7.342749 4.644461 1.450048 18 H 3.825189 5.551391 5.927904 4.918679 2.561282 19 H 1.101662 3.645776 5.519577 1.807162 3.061692 16 17 18 19 16 O 0.000000 17 O 2.754427 0.000000 18 H 3.636768 2.924986 0.000000 19 H 2.106869 3.792605 3.748846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1632965 0.7208008 0.6048006 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1510387216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000041 -0.000004 -0.000166 Rot= 1.000000 -0.000035 0.000023 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611307208570E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-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=1.30D-02 Max=8.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=3.31D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.63D-05 Max=5.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.94D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.54D-06 Max=8.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.90D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.33D-07 Max=4.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.50D-07 Max=1.52D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.57D-08 Max=2.96D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=8.11D-09 Max=6.89D-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 0.001190770 0.000963100 0.002191286 2 6 -0.001174651 -0.000209411 0.001794324 3 6 -0.003443030 -0.001474550 -0.008771070 4 6 -0.003788493 -0.001326918 -0.008012231 5 6 -0.002424182 0.000127345 0.002470601 6 6 -0.000050160 -0.000719586 0.002874752 7 1 0.000285069 -0.000701318 -0.000298406 8 1 0.000022894 -0.000005274 0.000227580 9 1 0.000125327 -0.000048439 0.000211064 10 6 -0.012010313 0.004441399 -0.017009299 11 6 -0.011045628 -0.002632390 -0.011146189 12 1 -0.000122278 -0.000001729 0.000305359 13 1 -0.000061830 0.000156865 0.000267447 14 1 -0.000282607 -0.000031083 -0.000543495 15 16 0.023769343 -0.018833364 0.021756111 16 8 0.006911809 0.012656266 0.011362021 17 8 0.002322441 0.007084961 0.003872384 18 1 -0.000840820 0.000168159 -0.001459771 19 1 0.000616338 0.000385969 -0.000092467 ------------------------------------------------------------------- Cartesian Forces: Max 0.023769343 RMS 0.006902466 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 = 0.000004947 at pt 33 Maximum DWI gradient std dev = 0.004417543 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26836 NET REACTION COORDINATE UP TO THIS POINT = 3.76636 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.782101 -1.117113 -0.424279 2 6 0 1.594661 -1.542951 0.169005 3 6 0 0.641044 -0.600202 0.596733 4 6 0 0.926095 0.775553 0.465150 5 6 0 2.141733 1.196417 -0.096702 6 6 0 3.059438 0.251736 -0.557535 7 1 0 -1.114565 -0.554016 1.878254 8 1 0 3.496499 -1.850844 -0.796361 9 1 0 1.385571 -2.606208 0.268506 10 6 0 -0.747545 -0.976391 0.931339 11 6 0 -0.248667 1.689779 0.646246 12 1 0 2.349388 2.259482 -0.210096 13 1 0 3.984722 0.573548 -1.031458 14 1 0 -0.048584 2.744732 0.385280 15 16 0 -1.853797 -0.227218 -0.502709 16 8 0 -1.237207 1.303747 -0.363014 17 8 0 -3.201028 -0.616419 -0.126938 18 1 0 -0.930307 -2.055327 0.987577 19 1 0 -0.715909 1.636437 1.643752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394036 0.000000 3 C 2.427712 1.407520 0.000000 4 C 2.796074 2.431079 1.411124 0.000000 5 C 2.422766 2.806069 2.441466 1.403773 0.000000 6 C 1.403003 2.427824 2.811896 2.423102 1.395339 7 H 4.561002 3.352526 2.174073 2.815832 4.191413 8 H 1.089574 2.154928 3.414446 3.885402 3.407449 9 H 2.155841 1.088179 2.164743 3.418494 3.894241 10 C 3.783636 2.527463 1.477044 2.467328 3.758442 11 C 4.267343 3.751821 2.457245 1.499556 2.551350 12 H 3.410940 3.895103 3.427420 2.164201 1.089077 13 H 2.161782 3.410729 3.899857 3.411136 2.158320 14 H 4.856131 4.596875 3.421825 2.198646 2.725267 15 S 4.721187 3.751561 2.751749 3.109678 4.260967 16 O 4.692456 4.050458 2.841472 2.375861 3.391117 17 O 6.011400 4.893330 3.909665 4.395600 5.642019 18 H 4.081122 2.703341 2.176992 3.425353 4.602926 19 H 4.908652 4.197871 2.817823 2.196907 3.374746 6 7 8 9 10 6 C 0.000000 7 H 4.899449 0.000000 8 H 2.160764 5.486095 0.000000 9 H 3.413505 3.612957 2.482042 0.000000 10 C 4.268273 1.099888 4.664924 2.765110 0.000000 11 C 3.802711 2.702266 5.351952 4.611825 2.727383 12 H 2.157761 4.927063 4.307476 4.983267 4.622201 13 H 1.088264 5.978341 2.484212 4.307708 5.352498 14 H 4.094354 3.774524 5.923108 5.541029 3.825374 15 S 4.936829 2.514408 5.598933 4.092416 1.959986 16 O 4.427834 2.913693 5.705015 4.750319 2.667235 17 O 6.335025 2.894481 6.843157 5.015230 2.696129 18 H 4.860861 1.755332 4.777118 2.486730 1.095750 19 H 4.584354 2.238751 5.988293 4.930270 2.708395 11 12 13 14 15 11 C 0.000000 12 H 2.794239 0.000000 13 H 4.688523 2.488238 0.000000 14 H 1.105017 2.517977 4.794659 0.000000 15 S 2.751621 4.892450 5.916850 3.588845 0.000000 16 O 1.464526 3.714899 5.314936 2.012264 1.656367 17 O 3.825284 6.251787 7.339563 4.636551 1.451796 18 H 3.821905 5.550532 5.928322 4.917395 2.532937 19 H 1.102805 3.636066 5.512025 1.804824 3.061910 16 17 18 19 16 O 0.000000 17 O 2.756694 0.000000 18 H 3.633409 2.910116 0.000000 19 H 2.099891 3.792957 3.755750 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1728937 0.7235532 0.6056553 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4260005416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.000015 -0.000009 -0.000134 Rot= 1.000000 -0.000053 0.000038 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.640239066673E-01 A.U. after 16 cycles NFock= 15 Conv=0.99D-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=1.29D-02 Max=8.41D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.15D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.44D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.49D-05 Max=5.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=2.00D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.34D-06 Max=8.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.84D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.14D-07 Max=4.54D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.42D-07 Max=1.36D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=3.33D-08 Max=2.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.59D-09 Max=6.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846325 0.000582425 0.002524020 2 6 -0.001032850 -0.000457439 0.001079733 3 6 -0.003737457 -0.001230622 -0.008414026 4 6 -0.003734697 -0.001061747 -0.007138694 5 6 -0.001884697 0.000066216 0.001766284 6 6 -0.000069513 -0.000296905 0.002926298 7 1 0.000157469 -0.000643379 -0.000345406 8 1 0.000084320 0.000012131 0.000320169 9 1 0.000114405 -0.000057196 0.000230048 10 6 -0.008679925 0.002330533 -0.013357675 11 6 -0.005260189 -0.000016358 -0.006037780 12 1 -0.000075030 0.000004222 0.000327980 13 1 -0.000006381 0.000113471 0.000332381 14 1 -0.000043876 0.000076327 -0.000307376 15 16 0.020527213 -0.016388122 0.017173527 16 8 0.000364506 0.009196109 0.006216898 17 8 0.002612939 0.007443979 0.003967332 18 1 -0.000626579 0.000021780 -0.001199217 19 1 0.000444017 0.000304577 -0.000064494 ------------------------------------------------------------------- Cartesian Forces: Max 0.020527213 RMS 0.005445487 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 = 0.000003016 at pt 33 Maximum DWI gradient std dev = 0.004169130 at pt 35 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 = 0.26795 NET REACTION COORDINATE UP TO THIS POINT = 4.03432 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.783170 -1.116479 -0.420514 2 6 0 1.593249 -1.543717 0.170015 3 6 0 0.635877 -0.601744 0.585198 4 6 0 0.920967 0.774208 0.455657 5 6 0 2.139373 1.196482 -0.094664 6 6 0 3.059394 0.251462 -0.553367 7 1 0 -1.112708 -0.564157 1.873746 8 1 0 3.498470 -1.850545 -0.790116 9 1 0 1.387300 -2.607269 0.272327 10 6 0 -0.757596 -0.974668 0.915023 11 6 0 -0.253680 1.690881 0.639823 12 1 0 2.348509 2.259609 -0.204578 13 1 0 3.985163 0.575088 -1.025269 14 1 0 -0.048260 2.746466 0.381225 15 16 0 -1.843808 -0.235226 -0.494927 16 8 0 -1.239110 1.312187 -0.357987 17 8 0 -3.198216 -0.608337 -0.122612 18 1 0 -0.938649 -2.055955 0.969783 19 1 0 -0.709671 1.641162 1.643419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395410 0.000000 3 C 2.426372 1.405792 0.000000 4 C 2.794670 2.430294 1.411135 0.000000 5 C 2.422900 2.806598 2.440559 1.402028 0.000000 6 C 1.401860 2.428071 2.810289 2.421624 1.396392 7 H 4.554839 3.344314 2.172399 2.817451 4.189334 8 H 1.089546 2.155426 3.412541 3.883916 3.408104 9 H 2.156603 1.088130 2.164407 3.418401 3.894717 10 C 3.786924 2.530874 1.479737 2.467217 3.758429 11 C 4.269432 3.754262 2.459761 1.501333 2.551588 12 H 3.410797 3.895642 3.426981 2.163377 1.089063 13 H 2.161461 3.411640 3.898237 3.409118 2.158494 14 H 4.856144 4.598351 3.423472 2.198804 2.722987 15 S 4.710741 3.737333 2.729441 3.092984 4.251556 16 O 4.699050 4.056751 2.840476 2.370099 3.390704 17 O 6.010319 4.890675 3.898885 4.383320 5.634537 18 H 4.082583 2.704168 2.177560 3.425248 4.602783 19 H 4.905543 4.197358 2.821517 2.195762 3.366857 6 7 8 9 10 6 C 0.000000 7 H 4.895155 0.000000 8 H 2.160387 5.478496 0.000000 9 H 3.413211 3.604011 2.481623 0.000000 10 C 4.269540 1.101714 4.667843 2.771105 0.000000 11 C 3.804219 2.710294 5.353975 4.615405 2.726686 12 H 2.158626 4.926775 4.307974 4.983760 4.621898 13 H 1.088335 5.974149 2.485129 4.308137 5.353525 14 H 4.093412 3.784295 5.923162 5.543931 3.825563 15 S 4.927644 2.500663 5.588947 4.081094 1.927328 16 O 4.431754 2.918437 5.712641 4.759986 2.661225 17 O 6.331073 2.887341 6.843555 5.017835 2.677221 18 H 4.860916 1.752970 4.777810 2.490067 1.097707 19 H 4.578535 2.253646 5.985196 4.932175 2.715773 11 12 13 14 15 11 C 0.000000 12 H 2.794253 0.000000 13 H 4.688850 2.487927 0.000000 14 H 1.106042 2.514895 4.791827 0.000000 15 S 2.743366 4.887129 5.908873 3.589168 0.000000 16 O 1.452620 3.713778 5.318045 2.005421 1.667004 17 O 3.812873 6.244836 7.335953 4.629338 1.453358 18 H 3.823197 5.550552 5.928452 4.919597 2.505942 19 H 1.103452 3.626298 5.504532 1.803412 3.062618 16 17 18 19 16 O 0.000000 17 O 2.753527 0.000000 18 H 3.632854 2.897338 0.000000 19 H 2.096225 3.791038 3.764956 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1809751 0.7263449 0.6064422 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6563113549 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000042 -0.000033 -0.000060 Rot= 1.000000 -0.000065 0.000055 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662522355361E-01 A.U. after 16 cycles NFock= 15 Conv=0.95D-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=1.29D-02 Max=8.46D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.14D-03 Max=7.48D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.46D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.34D-05 Max=5.37D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.66D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.13D-06 Max=8.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.78D-06 Max=1.68D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.36D-07 Max=1.20D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=3.15D-08 Max=2.82D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.18D-09 Max=6.72D-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 0.000668105 0.000304111 0.002706265 2 6 -0.000941935 -0.000579123 0.000373031 3 6 -0.003416695 -0.000968975 -0.007653463 4 6 -0.003410819 -0.000788404 -0.006163038 5 6 -0.001454543 0.000016467 0.001127912 6 6 0.000016343 -0.000093328 0.002885990 7 1 0.000112250 -0.000598090 -0.000286052 8 1 0.000140021 0.000021195 0.000404452 9 1 0.000086630 -0.000055472 0.000211058 10 6 -0.005387344 0.000192952 -0.009316033 11 6 -0.002224571 0.001296701 -0.003308145 12 1 -0.000036940 0.000003219 0.000315102 13 1 0.000051434 0.000069460 0.000389143 14 1 0.000058862 0.000117354 -0.000192961 15 16 0.016500581 -0.013377569 0.011810924 16 8 -0.003365179 0.006736060 0.003587047 17 8 0.002645641 0.007573058 0.004037935 18 1 -0.000370680 -0.000120952 -0.000889001 19 1 0.000328839 0.000251335 -0.000040167 ------------------------------------------------------------------- Cartesian Forces: Max 0.016500581 RMS 0.004227870 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 = 0.000001744 at pt 33 Maximum DWI gradient std dev = 0.003465666 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 = 0.26806 NET REACTION COORDINATE UP TO THIS POINT = 4.30237 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784429 -1.116092 -0.415517 2 6 0 1.591645 -1.544837 0.170093 3 6 0 0.630252 -0.603295 0.572182 4 6 0 0.915091 0.772972 0.445192 5 6 0 2.136994 1.196496 -0.093107 6 6 0 3.059588 0.251321 -0.548124 7 1 0 -1.110475 -0.576349 1.869648 8 1 0 3.502119 -1.850089 -0.780605 9 1 0 1.388829 -2.608562 0.276320 10 6 0 -0.764906 -0.976013 0.901220 11 6 0 -0.256604 1.693593 0.634832 12 1 0 2.348018 2.259736 -0.198250 13 1 0 3.986915 0.576224 -1.016243 14 1 0 -0.046862 2.749095 0.377244 15 16 0 -1.833810 -0.243363 -0.488560 16 8 0 -1.245048 1.320222 -0.353769 17 8 0 -3.194750 -0.597920 -0.117017 18 1 0 -0.943914 -2.059513 0.953616 19 1 0 -0.703508 1.646295 1.643032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396243 0.000000 3 C 2.424663 1.404441 0.000000 4 C 2.793529 2.430152 1.411159 0.000000 5 C 2.423053 2.807416 2.439699 1.400781 0.000000 6 C 1.401112 2.428348 2.808404 2.420261 1.396988 7 H 4.547920 3.335852 2.171238 2.820046 4.188251 8 H 1.089550 2.155670 3.410594 3.882749 3.408504 9 H 2.157268 1.088086 2.164271 3.418730 3.895471 10 C 3.788298 2.532083 1.481098 2.467651 3.758924 11 C 4.271469 3.757583 2.462951 1.502124 2.550748 12 H 3.410846 3.896479 3.426548 2.162814 1.089066 13 H 2.161198 3.412273 3.896351 3.407434 2.158501 14 H 4.856372 4.600594 3.425638 2.198871 2.720482 15 S 4.700545 3.723091 2.706719 3.075921 4.242272 16 O 4.709153 4.065688 2.841488 2.367282 3.394328 17 O 6.009009 4.887603 3.886600 4.368777 5.625655 18 H 4.082292 2.703306 2.178086 3.425983 4.603175 19 H 4.902459 4.197689 2.826002 2.194852 3.359308 6 7 8 9 10 6 C 0.000000 7 H 4.890817 0.000000 8 H 2.160047 5.470126 0.000000 9 H 3.413221 3.593758 2.481606 0.000000 10 C 4.270095 1.103177 4.669052 2.773858 0.000000 11 C 3.804822 2.721489 5.356224 4.620012 2.730591 12 H 2.159276 4.927551 4.308334 4.984534 4.622683 13 H 1.088408 5.969940 2.485467 4.308554 5.354056 14 H 4.092092 3.796988 5.923544 5.547601 3.829695 15 S 4.918700 2.489023 5.580233 4.069964 1.900216 16 O 4.439619 2.925521 5.724391 4.771757 2.660494 17 O 6.326437 2.879497 6.845168 5.020616 2.661560 18 H 4.860371 1.751180 4.776880 2.490356 1.099437 19 H 4.572528 2.270930 5.982141 4.934529 2.725903 11 12 13 14 15 11 C 0.000000 12 H 2.792598 0.000000 13 H 4.688499 2.487832 0.000000 14 H 1.106539 2.511199 4.789001 0.000000 15 S 2.738866 4.882364 5.901781 3.591323 0.000000 16 O 1.446983 3.717123 5.325960 2.002925 1.676188 17 O 3.801185 6.236591 7.332362 4.621255 1.454617 18 H 3.828814 5.551533 5.927945 4.925405 2.483986 19 H 1.103824 3.616413 5.496987 1.802656 3.064649 16 17 18 19 16 O 0.000000 17 O 2.745297 0.000000 18 H 3.636282 2.889424 0.000000 19 H 2.094470 3.786893 3.777049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1871822 0.7290161 0.6070959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8338104569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000124 -0.000078 0.000035 Rot= 1.000000 -0.000063 0.000070 -0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.679835285956E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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=1.28D-02 Max=8.43D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.13D-03 Max=7.76D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.81D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.62D-04 Max=3.47D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=5.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=2.01D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.95D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.30D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.03D-08 Max=2.75D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.87D-09 Max=6.43D-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 0.000702563 0.000109891 0.002694932 2 6 -0.000790882 -0.000599909 -0.000234219 3 6 -0.002647751 -0.000764773 -0.006466428 4 6 -0.002956415 -0.000538915 -0.005242716 5 6 -0.001162964 -0.000016683 0.000606414 6 6 0.000190461 -0.000044371 0.002800335 7 1 0.000123282 -0.000549318 -0.000181777 8 1 0.000181174 0.000023387 0.000453885 9 1 0.000052604 -0.000048128 0.000148540 10 6 -0.002669862 -0.001475438 -0.005720157 11 6 -0.001191229 0.001511600 -0.002301023 12 1 -0.000018605 -0.000002522 0.000260142 13 1 0.000098631 0.000037290 0.000429150 14 1 0.000058367 0.000108826 -0.000177958 15 16 0.012373762 -0.010216037 0.006851925 16 8 -0.004894907 0.005000508 0.002730538 17 8 0.002433553 0.007468272 0.003987542 18 1 -0.000140303 -0.000218109 -0.000600592 19 1 0.000258520 0.000214430 -0.000038533 ------------------------------------------------------------------- Cartesian Forces: Max 0.012373762 RMS 0.003231626 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 = 0.000001007 at pt 33 Maximum DWI gradient std dev = 0.003487636 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 = 0.26811 NET REACTION COORDINATE UP TO THIS POINT = 4.57048 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786320 -1.115963 -0.409424 2 6 0 1.590110 -1.546237 0.168988 3 6 0 0.625103 -0.604896 0.558789 4 6 0 0.908756 0.771884 0.433965 5 6 0 2.134536 1.196446 -0.092221 6 6 0 3.060311 0.251186 -0.541702 7 1 0 -1.107052 -0.590359 1.866850 8 1 0 3.507741 -1.849566 -0.767946 9 1 0 1.389918 -2.610016 0.279217 10 6 0 -0.768852 -0.980646 0.890921 11 6 0 -0.259048 1.696779 0.629891 12 1 0 2.347605 2.259776 -0.192247 13 1 0 3.990293 0.577043 -1.004035 14 1 0 -0.045809 2.751795 0.371926 15 16 0 -1.824557 -0.251026 -0.484268 16 8 0 -1.254120 1.327710 -0.349241 17 8 0 -3.190932 -0.585114 -0.110167 18 1 0 -0.945262 -2.066017 0.940144 19 1 0 -0.697229 1.651797 1.642334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396644 0.000000 3 C 2.422702 1.403319 0.000000 4 C 2.792940 2.430666 1.411227 0.000000 5 C 2.423361 2.808369 2.438654 1.399879 0.000000 6 C 1.400595 2.428436 2.806100 2.419141 1.397358 7 H 4.540488 3.327329 2.170621 2.823535 4.187902 8 H 1.089569 2.155729 3.408671 3.882179 3.408884 9 H 2.157859 1.088050 2.164165 3.419460 3.896353 10 C 3.787935 2.530964 1.481421 2.468711 3.759781 11 C 4.273870 3.761511 2.466675 1.502526 2.549711 12 H 3.411049 3.897438 3.425991 2.162464 1.089071 13 H 2.160876 3.412504 3.894085 3.406123 2.158448 14 H 4.857058 4.603313 3.428179 2.198884 2.718170 15 S 4.691897 3.710021 2.685893 3.059493 4.233591 16 O 4.722321 4.076490 2.844461 2.366513 3.400923 17 O 6.008236 4.884674 3.874276 4.352581 5.615593 18 H 4.080274 2.700548 2.178612 3.427430 4.603759 19 H 4.899523 4.198820 2.831130 2.193990 3.351853 6 7 8 9 10 6 C 0.000000 7 H 4.886332 0.000000 8 H 2.159755 5.461142 0.000000 9 H 3.413297 3.582521 2.481936 0.000000 10 C 4.269930 1.104147 4.668630 2.772962 0.000000 11 C 3.805328 2.734991 5.359031 4.624991 2.737999 12 H 2.159746 4.929281 4.308601 4.985410 4.624488 13 H 1.088485 5.965546 2.485363 4.308831 5.354130 14 H 4.090934 3.811958 5.924488 5.551479 3.837090 15 S 4.910952 2.481474 5.573976 4.059629 1.880958 16 O 4.450872 2.934565 5.739836 4.784514 2.664956 17 O 6.321682 2.872486 6.848630 5.023548 2.650490 18 H 4.859003 1.750007 4.774271 2.487132 1.100715 19 H 4.566271 2.290333 5.979195 4.937339 2.738523 11 12 13 14 15 11 C 0.000000 12 H 2.790613 0.000000 13 H 4.688328 2.487773 0.000000 14 H 1.106832 2.507749 4.786745 0.000000 15 S 2.736076 4.878149 5.896468 3.593598 0.000000 16 O 1.443980 3.723683 5.338176 2.002028 1.684054 17 O 3.788227 6.227000 7.329366 4.610767 1.455523 18 H 3.837418 5.553176 5.926660 4.933882 2.469069 19 H 1.104113 3.606431 5.489192 1.802299 3.068231 16 17 18 19 16 O 0.000000 17 O 2.732635 0.000000 18 H 3.643527 2.887778 0.000000 19 H 2.093210 3.780685 3.791666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1918343 0.7313659 0.6075455 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9595231700 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000211 -0.000132 0.000110 Rot= 1.000000 -0.000050 0.000080 -0.000010 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693506599962E-01 A.U. after 16 cycles NFock= 15 Conv=0.94D-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=1.28D-02 Max=8.58D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.11D-03 Max=7.94D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.98D-05 Max=5.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.80D-06 Max=7.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.71D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.66D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.26D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.93D-08 Max=2.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.62D-09 Max=6.05D-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 0.000896143 -0.000012662 0.002520249 2 6 -0.000514379 -0.000563811 -0.000659285 3 6 -0.001760421 -0.000652610 -0.005066134 4 6 -0.002460854 -0.000385899 -0.004420364 5 6 -0.000967673 -0.000050333 0.000189435 6 6 0.000414651 -0.000038553 0.002699718 7 1 0.000140092 -0.000482183 -0.000098900 8 1 0.000204064 0.000025240 0.000454843 9 1 0.000027475 -0.000042315 0.000061397 10 6 -0.000884421 -0.002325015 -0.003258730 11 6 -0.000969765 0.001193404 -0.001984855 12 1 -0.000021827 -0.000007939 0.000175220 13 1 0.000128574 0.000023147 0.000448862 14 1 0.000018274 0.000075186 -0.000199122 15 16 0.008782281 -0.007429727 0.003312763 16 8 -0.005302041 0.003605623 0.002498953 17 8 0.002045296 0.007140958 0.003765185 18 1 0.000012212 -0.000250261 -0.000390987 19 1 0.000212319 0.000177751 -0.000048248 ------------------------------------------------------------------- Cartesian Forces: Max 0.008782281 RMS 0.002498338 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 = 0.000000444 at pt 33 Maximum DWI gradient std dev = 0.003269686 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 = 0.26814 NET REACTION COORDINATE UP TO THIS POINT = 4.83862 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.789286 -1.116039 -0.402580 2 6 0 1.589122 -1.547814 0.166755 3 6 0 0.621143 -0.606666 0.546230 4 6 0 0.902382 0.770817 0.422405 5 6 0 2.132001 1.196287 -0.092179 6 6 0 3.061859 0.251067 -0.534137 7 1 0 -1.102522 -0.605144 1.865128 8 1 0 3.515308 -1.848952 -0.753183 9 1 0 1.390702 -2.611602 0.279859 10 6 0 -0.769887 -0.987596 0.883590 11 6 0 -0.261719 1.699528 0.624448 12 1 0 2.346724 2.259683 -0.187936 13 1 0 3.995355 0.577877 -0.988844 14 1 0 -0.045873 2.753848 0.364721 15 16 0 -1.816630 -0.257795 -0.481916 16 8 0 -1.265469 1.334185 -0.344083 17 8 0 -3.187231 -0.570327 -0.102389 18 1 0 -0.943335 -2.074408 0.929163 19 1 0 -0.690869 1.657235 1.641178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.420856 1.402407 0.000000 4 C 2.793069 2.431670 1.411342 0.000000 5 C 2.423886 2.809244 2.437395 1.399208 0.000000 6 C 1.400207 2.428204 2.803567 2.418357 1.397642 7 H 4.533176 3.319345 2.170373 2.827430 4.187881 8 H 1.089583 2.155727 3.407042 3.882342 3.409390 9 H 2.158349 1.088030 2.164011 3.420459 3.897172 10 C 3.786614 2.528363 1.481177 2.470059 3.760641 11 C 4.276779 3.765677 2.470646 1.502816 2.548863 12 H 3.411368 3.898307 3.425286 2.162258 1.089077 13 H 2.160476 3.412319 3.891644 3.405191 2.158362 14 H 4.858282 4.606158 3.430876 2.198846 2.716227 15 S 4.685866 3.699198 2.668620 3.044481 4.225865 16 O 4.737938 4.088467 2.849362 2.367375 3.409585 17 O 6.008883 4.882773 3.863385 4.335783 5.604931 18 H 4.077311 2.696647 2.179104 3.429108 4.604158 19 H 4.896885 4.200550 2.836465 2.193079 3.344488 6 7 8 9 10 6 C 0.000000 7 H 4.881766 0.000000 8 H 2.159555 5.452244 0.000000 9 H 3.413243 3.571431 2.482490 0.000000 10 C 4.269251 1.104686 4.667317 2.769482 0.000000 11 C 3.806117 2.749136 5.362416 4.629803 2.747002 12 H 2.160050 4.931491 4.308826 4.986204 4.626689 13 H 1.088567 5.960960 2.485051 4.308897 5.353899 14 H 4.090214 3.827604 5.926001 5.555088 3.846014 15 S 4.905234 2.477743 5.570900 4.050640 1.868927 16 O 4.464866 2.944174 5.758086 4.797269 2.672723 17 O 6.317612 2.866766 6.854374 5.026967 2.643827 18 H 4.857021 1.749317 4.770808 2.481512 1.101509 19 H 4.559855 2.310404 5.976474 4.940557 2.752328 11 12 13 14 15 11 C 0.000000 12 H 2.788856 0.000000 13 H 4.688656 2.487551 0.000000 14 H 1.107086 2.504824 4.785238 0.000000 15 S 2.733660 4.874181 5.893597 3.594770 0.000000 16 O 1.441887 3.732139 5.353876 2.001315 1.690319 17 O 3.773480 6.216183 7.327600 4.597441 1.456113 18 H 3.847082 5.554884 5.924864 4.943287 2.460461 19 H 1.104400 3.596606 5.481125 1.802200 3.072817 16 17 18 19 16 O 0.000000 17 O 2.716386 0.000000 18 H 3.652867 2.891614 0.000000 19 H 2.091838 3.772781 3.807343 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1958580 0.7331935 0.6077252 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0410359037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000277 -0.000172 0.000134 Rot= 1.000000 -0.000035 0.000085 -0.000019 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704637267065E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-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=1.28D-02 Max=8.75D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.10D-03 Max=8.06D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.41D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.76D-05 Max=5.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.51D-05 Max=1.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.65D-06 Max=6.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.54D-07 Max=4.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.22D-07 Max=9.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.85D-08 Max=2.57D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=5.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001132588 -0.000058103 0.002269773 2 6 -0.000162730 -0.000503428 -0.000866791 3 6 -0.001021623 -0.000615238 -0.003795978 4 6 -0.001975489 -0.000344663 -0.003689537 5 6 -0.000813661 -0.000091787 -0.000130427 6 6 0.000643546 -0.000007887 0.002575989 7 1 0.000137626 -0.000400933 -0.000059585 8 1 0.000211217 0.000029495 0.000418865 9 1 0.000020574 -0.000040166 -0.000017526 10 6 0.000019149 -0.002434633 -0.001980225 11 6 -0.000909448 0.000751406 -0.001824360 12 1 -0.000037446 -0.000009684 0.000085012 13 1 0.000142322 0.000023473 0.000448054 14 1 -0.000017729 0.000037040 -0.000212356 15 16 0.005969871 -0.005319880 0.001370453 16 8 -0.005160424 0.002463029 0.002323073 17 8 0.001562555 0.006617627 0.003414411 18 1 0.000080838 -0.000233628 -0.000269779 19 1 0.000178263 0.000137959 -0.000059067 ------------------------------------------------------------------- Cartesian Forces: Max 0.006617627 RMS 0.001990847 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 = 0.000000159 at pt 33 Maximum DWI gradient std dev = 0.003171376 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 = 0.26845 NET REACTION COORDINATE UP TO THIS POINT = 5.10707 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793586 -1.116164 -0.395239 2 6 0 1.589109 -1.549478 0.163716 3 6 0 0.618545 -0.608738 0.534963 4 6 0 0.896334 0.769559 0.410883 5 6 0 2.129458 1.195978 -0.093037 6 6 0 3.064443 0.251088 -0.525562 7 1 0 -1.097417 -0.619681 1.863652 8 1 0 3.524609 -1.848111 -0.737370 9 1 0 1.391691 -2.613327 0.277991 10 6 0 -0.769079 -0.995525 0.877794 11 6 0 -0.264656 1.701380 0.618462 12 1 0 2.344947 2.259472 -0.186132 13 1 0 4.001984 0.579097 -0.971185 14 1 0 -0.047029 2.754894 0.355905 15 16 0 -1.810302 -0.263615 -0.480824 16 8 0 -1.278247 1.339366 -0.338445 17 8 0 -3.184108 -0.554158 -0.094037 18 1 0 -0.939549 -2.083419 0.919566 19 1 0 -0.684471 1.662147 1.639532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396767 0.000000 3 C 2.419413 1.401717 0.000000 4 C 2.793806 2.432892 1.411476 0.000000 5 C 2.424540 2.809882 2.436031 1.398701 0.000000 6 C 1.399902 2.427706 2.801148 2.417941 1.397888 7 H 4.526477 3.312360 2.170268 2.831178 4.187837 8 H 1.089585 2.155760 3.405890 3.883106 3.409999 9 H 2.158714 1.088029 2.163832 3.421543 3.897791 10 C 3.785201 2.525434 1.480755 2.471260 3.761212 11 C 4.280068 3.769790 2.474603 1.503089 2.548224 12 H 3.411733 3.898947 3.424481 2.162117 1.089092 13 H 2.160058 3.411862 3.889356 3.404622 2.158249 14 H 4.859877 4.608851 3.433522 2.198752 2.714565 15 S 4.682942 3.691188 2.655227 3.031249 4.219302 16 O 4.755279 4.101136 2.855831 2.369594 3.419538 17 O 6.011605 4.882694 3.854710 4.319395 5.594369 18 H 4.074382 2.692677 2.179509 3.430555 4.604196 19 H 4.894506 4.202587 2.841627 2.192085 3.337261 6 7 8 9 10 6 C 0.000000 7 H 4.877260 0.000000 8 H 2.159457 5.444032 0.000000 9 H 3.413015 3.561546 2.483114 0.000000 10 C 4.268412 1.104981 4.665985 2.765135 0.000000 11 C 3.807234 2.762483 5.366162 4.634231 2.755901 12 H 2.160207 4.933661 4.309026 4.986811 4.628618 13 H 1.088647 5.956279 2.484733 4.308787 5.353615 14 H 4.089900 3.842444 5.927859 5.558218 3.854786 15 S 4.902046 2.476198 5.571151 4.043477 1.861634 16 O 4.480883 2.952930 5.778112 4.809610 2.681456 17 O 6.314984 2.862013 6.862586 5.031552 2.640384 18 H 4.854922 1.748928 4.767548 2.475298 1.101961 19 H 4.553358 2.329698 5.973938 4.944080 2.765976 11 12 13 14 15 11 C 0.000000 12 H 2.787269 0.000000 13 H 4.689425 2.487115 0.000000 14 H 1.107335 2.502158 4.784325 0.000000 15 S 2.731054 4.870206 5.893495 3.594530 0.000000 16 O 1.440171 3.741300 5.372076 2.000435 1.694964 17 O 3.757433 6.204470 7.327590 4.581871 1.456490 18 H 3.856273 5.556184 5.923063 4.952129 2.455807 19 H 1.104703 3.587091 5.472815 1.802257 3.077656 16 17 18 19 16 O 0.000000 17 O 2.697680 0.000000 18 H 3.662344 2.898978 0.000000 19 H 2.090252 3.763702 3.822653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2002926 0.7343916 0.6075927 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0897824632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000319 -0.000190 0.000112 Rot= 1.000000 -0.000023 0.000088 -0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.713924131227E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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=1.27D-02 Max=8.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.08D-03 Max=8.14D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.80D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=3.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.60D-05 Max=5.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.85D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.46D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.67D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.41D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.19D-07 Max=8.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.78D-08 Max=2.51D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.27D-09 Max=5.42D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001320768 -0.000036524 0.002025064 2 6 0.000172247 -0.000433222 -0.000894551 3 6 -0.000510964 -0.000611529 -0.002854757 4 6 -0.001531721 -0.000366752 -0.003059110 5 6 -0.000664740 -0.000127572 -0.000346612 6 6 0.000831278 0.000055504 0.002411149 7 1 0.000123055 -0.000322200 -0.000050058 8 1 0.000208679 0.000034967 0.000370437 9 1 0.000029499 -0.000038098 -0.000067025 10 6 0.000366595 -0.002163798 -0.001445797 11 6 -0.000816247 0.000367156 -0.001665613 12 1 -0.000052681 -0.000008901 0.000011679 13 1 0.000143601 0.000030385 0.000429307 14 1 -0.000036046 0.000005488 -0.000207368 15 16 0.003796908 -0.003825334 0.000514688 16 8 -0.004684630 0.001593339 0.002084022 17 8 0.001056568 0.005944361 0.003019772 18 1 0.000095612 -0.000197345 -0.000208580 19 1 0.000152219 0.000100074 -0.000066646 ------------------------------------------------------------------- Cartesian Forces: Max 0.005944361 RMS 0.001619300 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 = 0.000000083 at pt 27 Maximum DWI gradient std dev = 0.003634953 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 = 0.26871 NET REACTION COORDINATE UP TO THIS POINT = 5.37577 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.799300 -1.116146 -0.387431 2 6 0 1.590301 -1.551163 0.160256 3 6 0 0.617120 -0.611196 0.524704 4 6 0 0.890839 0.767945 0.399533 5 6 0 2.127034 1.195532 -0.094708 6 6 0 3.068152 0.251399 -0.516143 7 1 0 -1.092046 -0.633537 1.861770 8 1 0 3.535507 -1.846886 -0.720897 9 1 0 1.393485 -2.615175 0.274168 10 6 0 -0.767326 -1.003587 0.872305 11 6 0 -0.267629 1.702230 0.612051 12 1 0 2.342210 2.259201 -0.186865 13 1 0 4.009993 0.580956 -0.951616 14 1 0 -0.048856 2.754889 0.346016 15 16 0 -1.805739 -0.268588 -0.480355 16 8 0 -1.291632 1.343255 -0.332582 17 8 0 -3.181932 -0.537177 -0.085296 18 1 0 -0.935043 -2.092310 0.910265 19 1 0 -0.677963 1.666272 1.637427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396739 0.000000 3 C 2.418445 1.401229 0.000000 4 C 2.794877 2.434084 1.411602 0.000000 5 C 2.425177 2.810235 2.434702 1.398314 0.000000 6 C 1.399652 2.427094 2.799105 2.417845 1.398105 7 H 4.520442 3.306384 2.170137 2.834453 4.187574 8 H 1.089579 2.155855 3.405207 3.884196 3.410604 9 H 2.158962 1.088042 2.163665 3.422554 3.898160 10 C 3.784234 2.522947 1.480368 2.472115 3.761457 11 C 4.283487 3.773670 2.478376 1.503363 2.547677 12 H 3.412056 3.899325 3.423660 2.161986 1.089122 13 H 2.159685 3.411320 3.887459 3.404364 2.158131 14 H 4.861569 4.611229 3.435983 2.198599 2.712993 15 S 4.683309 3.686255 2.645330 3.019957 4.214152 16 O 4.773614 4.114133 2.863242 2.372795 3.430114 17 O 6.016779 4.884944 3.848425 4.304168 5.584575 18 H 4.072128 2.689371 2.179809 3.431582 4.603932 19 H 4.892163 4.204634 2.846446 2.191008 3.330150 6 7 8 9 10 6 C 0.000000 7 H 4.872867 0.000000 8 H 2.159432 5.436602 0.000000 9 H 3.412674 3.553201 2.483683 0.000000 10 C 4.267748 1.105179 4.665171 2.761176 0.000000 11 C 3.808564 2.774396 5.369992 4.638259 2.763851 12 H 2.160251 4.935480 4.309188 4.987201 4.629994 13 H 1.088720 5.951550 2.484510 4.308586 5.353527 14 H 4.089807 3.855800 5.929781 5.560855 3.862554 15 S 4.901681 2.475500 5.574747 4.038665 1.856937 16 O 4.498173 2.960190 5.799057 4.821532 2.689669 17 O 6.314351 2.857966 6.873377 5.038029 2.639102 18 H 4.853162 1.748723 4.765159 2.469828 1.102219 19 H 4.546769 2.347535 5.971374 4.947744 2.778767 11 12 13 14 15 11 C 0.000000 12 H 2.785631 0.000000 13 H 4.690454 2.486534 0.000000 14 H 1.107577 2.499373 4.783732 0.000000 15 S 2.728233 4.866347 5.896317 3.593179 0.000000 16 O 1.438672 3.750333 5.391803 1.999424 1.698288 17 O 3.740908 6.192430 7.329701 4.565073 1.456749 18 H 3.864312 5.556953 5.921684 4.959742 2.453141 19 H 1.105017 3.577856 5.464247 1.802388 3.082298 16 17 18 19 16 O 0.000000 17 O 2.677762 0.000000 18 H 3.670822 2.908280 0.000000 19 H 2.088507 3.754040 3.836899 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2057834 0.7349231 0.6071164 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1134352040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000353 -0.000194 0.000073 Rot= 1.000000 -0.000017 0.000090 -0.000035 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721745238714E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-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=1.27D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.05D-03 Max=8.20D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=8.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.65D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.39D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.20D-06 Max=6.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.15D-07 Max=8.53D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.71D-08 Max=2.45D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.14D-09 Max=5.34D-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 0.001428771 0.000022162 0.001823456 2 6 0.000437234 -0.000358822 -0.000812512 3 6 -0.000196180 -0.000608211 -0.002238640 4 6 -0.001145627 -0.000400348 -0.002540627 5 6 -0.000507270 -0.000143943 -0.000460718 6 6 0.000949899 0.000132727 0.002203173 7 1 0.000107740 -0.000257691 -0.000052521 8 1 0.000200727 0.000040628 0.000327056 9 1 0.000045962 -0.000033882 -0.000085884 10 6 0.000447028 -0.001802280 -0.001252057 11 6 -0.000670077 0.000089267 -0.001485741 12 1 -0.000059721 -0.000007905 -0.000034756 13 1 0.000135698 0.000037863 0.000396842 14 1 -0.000039301 -0.000016163 -0.000189034 15 16 0.002070040 -0.002746583 0.000212102 16 8 -0.004004568 0.000972291 0.001792098 17 8 0.000579801 0.005173194 0.002646369 18 1 0.000087331 -0.000160098 -0.000178675 19 1 0.000132514 0.000067793 -0.000069929 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173194 RMS 0.001326912 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 = 0.000000062 at pt 26 Maximum DWI gradient std dev = 0.004410122 at pt 72 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 = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 5.64458 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806411 -1.115824 -0.379037 2 6 0 1.592777 -1.552806 0.156699 3 6 0 0.616587 -0.614050 0.514904 4 6 0 0.886037 0.765912 0.388325 5 6 0 2.124901 1.195006 -0.097003 6 6 0 3.072965 0.252113 -0.506070 7 1 0 -1.086435 -0.646801 1.859151 8 1 0 3.547962 -1.845159 -0.703596 9 1 0 1.396549 -2.617091 0.269246 10 6 0 -0.765162 -1.011468 0.866371 11 6 0 -0.270347 1.702149 0.605359 12 1 0 2.338774 2.258943 -0.189601 13 1 0 4.019155 0.583559 -0.930694 14 1 0 -0.050886 2.753950 0.335576 15 16 0 -1.803136 -0.272776 -0.480098 16 8 0 -1.304854 1.345978 -0.326766 17 8 0 -3.180980 -0.519943 -0.076183 18 1 0 -0.930413 -2.100856 0.900438 19 1 0 -0.671220 1.669489 1.634919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396737 0.000000 3 C 2.417899 1.400900 0.000000 4 C 2.795999 2.435074 1.411709 0.000000 5 C 2.425681 2.810336 2.433541 1.398016 0.000000 6 C 1.399442 2.426510 2.797574 2.417972 1.398288 7 H 4.514833 3.301116 2.169875 2.837205 4.187060 8 H 1.089572 2.155998 3.404898 3.885335 3.411108 9 H 2.159116 1.088060 2.163529 3.423377 3.898296 10 C 3.783921 2.521221 1.480101 2.472664 3.761526 11 C 4.286775 3.777202 2.481857 1.503618 2.547100 12 H 3.412275 3.899470 3.422915 2.161847 1.089164 13 H 2.159392 3.410834 3.886064 3.404334 2.158033 14 H 4.863123 4.613218 3.438184 2.198387 2.711362 15 S 4.687095 3.684591 2.638476 3.010761 4.210774 16 O 4.792254 4.127100 2.870898 2.376517 3.440755 17 O 6.024587 4.889765 3.844445 4.290667 5.576186 18 H 4.070774 2.687005 2.180008 3.432216 4.603535 19 H 4.889571 4.206424 2.850865 2.189863 3.323098 6 7 8 9 10 6 C 0.000000 7 H 4.868565 0.000000 8 H 2.159441 5.429675 0.000000 9 H 3.412303 3.546132 2.484125 0.000000 10 C 4.267487 1.105356 4.665070 2.758183 0.000000 11 C 3.809936 2.784881 5.373661 4.641912 2.770683 12 H 2.160221 4.936881 4.309289 4.987387 4.630883 13 H 1.088778 5.946770 2.484404 4.308373 5.353806 14 H 4.089744 3.867655 5.931559 5.563052 3.869148 15 S 4.904339 2.475003 5.581809 4.036745 1.853654 16 O 4.515970 2.965992 5.820238 4.833086 2.696738 17 O 6.316067 2.854598 6.886836 5.046892 2.639353 18 H 4.851986 1.748642 4.763838 2.465696 1.102376 19 H 4.540013 2.363870 5.968492 4.951313 2.790523 11 12 13 14 15 11 C 0.000000 12 H 2.783791 0.000000 13 H 4.691538 2.485922 0.000000 14 H 1.107805 2.496261 4.783228 0.000000 15 S 2.725433 4.863065 5.902153 3.591208 0.000000 16 O 1.437330 3.758768 5.412123 1.998379 1.700635 17 O 3.724779 6.180838 7.334157 4.548122 1.456947 18 H 3.871124 5.557303 5.920925 4.966063 2.451407 19 H 1.105332 3.568809 5.455386 1.802544 3.086571 16 17 18 19 16 O 0.000000 17 O 2.657876 0.000000 18 H 3.677893 2.918582 0.000000 19 H 2.086710 3.744379 3.849953 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2125643 0.7347790 0.6062682 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1145785753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000392 -0.000192 0.000039 Rot= 1.000000 -0.000014 0.000093 -0.000041 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728343604810E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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=1.27D-02 Max=8.93D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.03D-03 Max=8.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.11D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=3.20D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.70D-05 Max=6.18D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.35D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.83D-06 Max=6.43D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.57D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.10D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.12D-07 Max=8.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.64D-08 Max=2.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.03D-09 Max=5.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001459662 0.000087725 0.001666351 2 6 0.000618543 -0.000283968 -0.000681123 3 6 -0.000018203 -0.000588759 -0.001854753 4 6 -0.000821392 -0.000417314 -0.002124657 5 6 -0.000345020 -0.000140278 -0.000488873 6 6 0.000997819 0.000202979 0.001967443 7 1 0.000095490 -0.000210718 -0.000058083 8 1 0.000188800 0.000045840 0.000293995 9 1 0.000062323 -0.000028080 -0.000083630 10 6 0.000421040 -0.001476719 -0.001192343 11 6 -0.000496514 -0.000089064 -0.001295451 12 1 -0.000057384 -0.000007456 -0.000055795 13 1 0.000121976 0.000043039 0.000355690 14 1 -0.000033997 -0.000028535 -0.000164164 15 16 0.000688002 -0.001924243 0.000148593 16 8 -0.003239778 0.000546237 0.001469020 17 8 0.000168580 0.004356210 0.002332425 18 1 0.000073033 -0.000128753 -0.000165091 19 1 0.000117018 0.000041857 -0.000069555 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356210 RMS 0.001092452 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000052 at pt 17 Maximum DWI gradient std dev = 0.005348248 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 = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 5.91338 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.814815 -1.115105 -0.369922 2 6 0 1.596496 -1.554345 0.153290 3 6 0 0.616692 -0.617239 0.505076 4 6 0 0.882028 0.763488 0.377216 5 6 0 2.123255 1.194475 -0.099669 6 6 0 3.078786 0.253282 -0.495545 7 1 0 -1.080537 -0.659842 1.855633 8 1 0 3.561903 -1.842880 -0.685138 9 1 0 1.401105 -2.618993 0.264012 10 6 0 -0.762870 -1.019121 0.859531 11 6 0 -0.272556 1.701275 0.598526 12 1 0 2.335071 2.258758 -0.193569 13 1 0 4.029204 0.586884 -0.908994 14 1 0 -0.052745 2.752265 0.325035 15 16 0 -1.802686 -0.276152 -0.479821 16 8 0 -1.317219 1.347686 -0.321315 17 8 0 -3.181423 -0.503076 -0.066588 18 1 0 -0.925902 -2.109071 0.889393 19 1 0 -0.664183 1.671731 1.632055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396776 0.000000 3 C 2.417692 1.400692 0.000000 4 C 2.796961 2.435766 1.411792 0.000000 5 C 2.425995 2.810245 2.432644 1.397790 0.000000 6 C 1.399266 2.426042 2.796597 2.418216 1.398428 7 H 4.509337 3.296151 2.169424 2.839585 4.186404 8 H 1.089568 2.156163 3.404860 3.886320 3.411453 9 H 2.159196 1.088077 2.163431 3.423950 3.898244 10 C 3.784256 2.520287 1.479979 2.473056 3.761621 11 C 4.289726 3.780299 2.484955 1.503824 2.546416 12 H 3.412361 3.899431 3.422322 2.161704 1.089211 13 H 2.159192 3.410480 3.885196 3.404445 2.157965 14 H 4.864403 4.614801 3.440075 2.198126 2.709624 15 S 4.694383 3.686332 2.634340 3.003839 4.209546 16 O 4.810551 4.139658 2.878170 2.380319 3.451009 17 O 6.035019 4.897145 3.842591 4.279343 5.569774 18 H 4.070234 2.685528 2.180105 3.432569 4.603154 19 H 4.886490 4.207728 2.854838 2.188673 3.316089 6 7 8 9 10 6 C 0.000000 7 H 4.864339 0.000000 8 H 2.159454 5.422854 0.000000 9 H 3.411964 3.539784 2.484408 0.000000 10 C 4.267734 1.105537 4.665644 2.756269 0.000000 11 C 3.811190 2.794284 5.376979 4.645186 2.776524 12 H 2.160147 4.937998 4.309314 4.987397 4.631495 13 H 1.088819 5.941964 2.484398 4.308189 5.354522 14 H 4.089591 3.878345 5.933084 5.564873 3.874702 15 S 4.910123 2.474482 5.592459 4.038126 1.851238 16 O 4.533534 2.970739 5.841054 4.844217 2.702494 17 O 6.320308 2.851882 6.902907 5.058257 2.640719 18 H 4.851421 1.748656 4.763444 2.462942 1.102481 19 H 4.533044 2.378984 5.965037 4.954519 2.801288 11 12 13 14 15 11 C 0.000000 12 H 2.781712 0.000000 13 H 4.692507 2.485373 0.000000 14 H 1.108014 2.492823 4.782678 0.000000 15 S 2.722930 4.860940 5.911003 3.589066 0.000000 16 O 1.436124 3.766376 5.432165 1.997374 1.702250 17 O 3.709858 6.170539 7.341035 4.532024 1.457111 18 H 3.876881 5.557399 5.920764 4.971267 2.450120 19 H 1.105633 3.559919 5.446255 1.802696 3.090381 16 17 18 19 16 O 0.000000 17 O 2.639217 0.000000 18 H 3.683493 2.929248 0.000000 19 H 2.084973 3.735193 3.861930 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2206078 0.7339719 0.6050325 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0933993094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000437 -0.000191 0.000015 Rot= 1.000000 -0.000016 0.000098 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.733924138303E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.27D-02 Max=8.98D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.01D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.23D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.37D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.74D-06 Max=6.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.47D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.84D-07 Max=3.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.08D-07 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.58D-08 Max=2.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001427419 0.000140078 0.001538716 2 6 0.000721951 -0.000212882 -0.000540788 3 6 0.000075806 -0.000549835 -0.001608196 4 6 -0.000557739 -0.000409641 -0.001787244 5 6 -0.000190496 -0.000124530 -0.000455297 6 6 0.000990410 0.000252429 0.001728262 7 1 0.000085637 -0.000179482 -0.000064312 8 1 0.000173133 0.000049918 0.000269001 9 1 0.000073954 -0.000021873 -0.000071087 10 6 0.000360935 -0.001215929 -0.001184377 11 6 -0.000327436 -0.000191272 -0.001111854 12 1 -0.000048387 -0.000007216 -0.000058831 13 1 0.000106083 0.000045141 0.000311278 14 1 -0.000025519 -0.000033708 -0.000137983 15 16 -0.000381525 -0.001272714 0.000168591 16 8 -0.002493423 0.000266588 0.001133583 17 8 -0.000153403 0.003546959 0.002098402 18 1 0.000059388 -0.000103827 -0.000161284 19 1 0.000103213 0.000021795 -0.000066578 ------------------------------------------------------------------- Cartesian Forces: Max 0.003546959 RMS 0.000910566 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 = 0.000000042 at pt 25 Maximum DWI gradient std dev = 0.006357974 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 = 0.26875 NET REACTION COORDINATE UP TO THIS POINT = 6.18212 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824293 -1.113983 -0.360052 2 6 0 1.601306 -1.555722 0.150197 3 6 0 0.617242 -0.620634 0.494949 4 6 0 0.878881 0.760777 0.366263 5 6 0 2.122271 1.194003 -0.102417 6 6 0 3.085449 0.254878 -0.484771 7 1 0 -1.074390 -0.673082 1.851116 8 1 0 3.577077 -1.840096 -0.665391 9 1 0 1.407094 -2.620796 0.259028 10 6 0 -0.760606 -1.026556 0.851498 11 6 0 -0.274102 1.699773 0.591681 12 1 0 2.331562 2.258682 -0.197986 13 1 0 4.039846 0.590799 -0.887086 14 1 0 -0.054199 2.750047 0.314782 15 16 0 -1.804478 -0.278641 -0.479426 16 8 0 -1.328167 1.348551 -0.316599 17 8 0 -3.183267 -0.487240 -0.056312 18 1 0 -0.921593 -2.117015 0.876534 19 1 0 -0.656958 1.672965 1.628856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396849 0.000000 3 C 2.417746 1.400580 0.000000 4 C 2.797658 2.436134 1.411847 0.000000 5 C 2.426110 2.810019 2.432050 1.397628 0.000000 6 C 1.399120 2.425724 2.796144 2.418499 1.398522 7 H 4.503708 3.291128 2.168768 2.841831 4.185801 8 H 1.089567 2.156322 3.405011 3.887045 3.411622 9 H 2.159213 1.088092 2.163370 3.424258 3.898052 10 C 3.785102 2.520013 1.479988 2.473444 3.761890 11 C 4.292211 3.782897 2.487598 1.503960 2.545620 12 H 3.412319 3.899254 3.421917 2.161569 1.089255 13 H 2.159078 3.410277 3.884819 3.404626 2.157929 14 H 4.865372 4.615997 3.441625 2.197836 2.707830 15 S 4.705058 3.691439 2.632697 2.999332 4.210721 16 O 4.827928 4.151447 2.884601 2.383871 3.460532 17 O 6.047797 4.906775 3.842597 4.270499 5.565738 18 H 4.070243 2.684703 2.180086 3.432749 4.602857 19 H 4.882821 4.208397 2.858309 2.187471 3.309203 6 7 8 9 10 6 C 0.000000 7 H 4.860220 0.000000 8 H 2.159454 5.415798 0.000000 9 H 3.411688 3.533566 2.484526 0.000000 10 C 4.268469 1.105731 4.666722 2.755275 0.000000 11 C 3.812224 2.803048 5.379823 4.648053 2.781557 12 H 2.160051 4.939085 4.309265 4.987264 4.632030 13 H 1.088841 5.937218 2.484463 4.308051 5.355637 14 H 4.089320 3.888305 5.934334 5.566366 3.879407 15 S 4.918949 2.473871 5.606591 4.042920 1.849433 16 O 4.550210 2.974961 5.860934 4.854762 2.706975 17 O 6.327015 2.849593 6.921232 5.071777 2.642777 18 H 4.851331 1.748743 4.763638 2.461278 1.102563 19 H 4.525925 2.393238 5.960891 4.957128 2.811128 11 12 13 14 15 11 C 0.000000 12 H 2.779467 0.000000 13 H 4.693264 2.484940 0.000000 14 H 1.108199 2.489221 4.782054 0.000000 15 S 2.720927 4.860457 5.922689 3.587087 0.000000 16 O 1.435055 3.773065 5.451166 1.996454 1.703273 17 O 3.696777 6.162264 7.350219 4.517610 1.457257 18 H 3.881786 5.557368 5.921021 4.975563 2.449027 19 H 1.105906 3.551291 5.437005 1.802835 3.093610 16 17 18 19 16 O 0.000000 17 O 2.622837 0.000000 18 H 3.687685 2.939650 0.000000 19 H 2.083401 3.726729 3.872980 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2297080 0.7325535 0.6034248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0503745227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000480 -0.000193 -0.000003 Rot= 1.000000 -0.000023 0.000103 -0.000052 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.738685433836E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.27D-02 Max=9.04D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.00D-03 Max=8.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.33D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.06D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.78D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.38D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.76D-07 Max=3.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.02D-07 Max=7.27D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.52D-08 Max=2.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.85D-09 Max=5.77D-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 0.001348342 0.000170705 0.001423735 2 6 0.000760616 -0.000150161 -0.000415493 3 6 0.000122807 -0.000496145 -0.001432399 4 6 -0.000352483 -0.000380960 -0.001506789 5 6 -0.000057258 -0.000104917 -0.000384291 6 6 0.000947106 0.000276176 0.001509069 7 1 0.000076737 -0.000159933 -0.000070920 8 1 0.000154491 0.000052231 0.000247806 9 1 0.000079215 -0.000016082 -0.000056206 10 6 0.000296741 -0.001014121 -0.001194124 11 6 -0.000186815 -0.000240895 -0.000949011 12 1 -0.000036440 -0.000006763 -0.000051767 13 1 0.000091107 0.000044487 0.000268694 14 1 -0.000017143 -0.000033962 -0.000113798 15 16 -0.001150973 -0.000757434 0.000196664 16 8 -0.001839921 0.000095016 0.000804365 17 8 -0.000373672 0.002799567 0.001949312 18 1 0.000048267 -0.000083748 -0.000162990 19 1 0.000089273 0.000006939 -0.000061857 ------------------------------------------------------------------- Cartesian Forces: Max 0.002799567 RMS 0.000777847 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 = 0.000000032 at pt 24 Maximum DWI gradient std dev = 0.007309744 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 = 0.26870 NET REACTION COORDINATE UP TO THIS POINT = 6.45083 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834496 -1.112527 -0.349562 2 6 0 1.606937 -1.556898 0.147498 3 6 0 0.618099 -0.624075 0.484495 4 6 0 0.876601 0.757931 0.355632 5 6 0 2.122041 1.193623 -0.104954 6 6 0 3.092726 0.256807 -0.473924 7 1 0 -1.068160 -0.686822 1.845555 8 1 0 3.593006 -1.836939 -0.644596 9 1 0 1.414193 -2.622428 0.254577 10 6 0 -0.758459 -1.033761 0.842156 11 6 0 -0.274972 1.697820 0.584929 12 1 0 2.328620 2.258720 -0.202183 13 1 0 4.050777 0.595092 -0.865446 14 1 0 -0.055161 2.747511 0.305123 15 16 0 -1.808390 -0.280194 -0.478920 16 8 0 -1.337356 1.348770 -0.312984 17 8 0 -3.186308 -0.473012 -0.045123 18 1 0 -0.917514 -2.124704 0.861491 19 1 0 -0.649836 1.673221 1.625323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396938 0.000000 3 C 2.417985 1.400544 0.000000 4 C 2.798082 2.436215 1.411868 0.000000 5 C 2.426056 2.809702 2.431731 1.397529 0.000000 6 C 1.399008 2.425543 2.796122 2.418781 1.398568 7 H 4.497831 3.285814 2.167924 2.844166 4.185444 8 H 1.089567 2.156458 3.405284 3.887501 3.411635 9 H 2.159177 1.088104 2.163341 3.424332 3.897763 10 C 3.786254 2.520182 1.480093 2.473922 3.762385 11 C 4.294195 3.784985 2.489751 1.504024 2.544764 12 H 3.412174 3.898979 3.421683 2.161454 1.089293 13 H 2.159037 3.410201 3.884841 3.404841 2.157918 14 H 4.866069 4.616855 3.442826 2.197535 2.706094 15 S 4.718675 3.699571 2.633300 2.997225 4.214294 16 O 4.843931 4.162188 2.889964 2.386995 3.469117 17 O 6.062321 4.918038 3.844063 4.264159 5.564154 18 H 4.070470 2.684220 2.179935 3.432831 4.602630 19 H 4.878640 4.208403 2.861244 2.186294 3.302601 6 7 8 9 10 6 C 0.000000 7 H 4.856274 0.000000 8 H 2.159439 5.408336 0.000000 9 H 3.411477 3.527019 2.484498 0.000000 10 C 4.269574 1.105935 4.668059 2.754910 0.000000 11 C 3.813014 2.811556 5.382147 4.650479 2.785940 12 H 2.159944 4.940401 4.309156 4.987024 4.632616 13 H 1.088847 5.932651 2.484573 4.307953 5.357035 14 H 4.088975 3.897916 5.935341 5.567567 3.883433 15 S 4.930449 2.473151 5.623699 4.050817 1.848097 16 O 4.565513 2.979160 5.879386 4.864521 2.710337 17 O 6.335832 2.847267 6.941092 5.086691 2.645024 18 H 4.851489 1.748880 4.764021 2.460271 1.102646 19 H 4.518831 2.406928 5.956128 4.959008 2.820089 11 12 13 14 15 11 C 0.000000 12 H 2.777200 0.000000 13 H 4.693793 2.484633 0.000000 14 H 1.108359 2.485697 4.781409 0.000000 15 S 2.719501 4.861843 5.936781 3.585461 0.000000 16 O 1.434135 3.778844 5.468567 1.995635 1.703799 17 O 3.685831 6.156415 7.361329 4.505387 1.457400 18 H 3.886005 5.557264 5.921445 4.979124 2.447975 19 H 1.106142 3.543132 5.427896 1.802960 3.096113 16 17 18 19 16 O 0.000000 17 O 2.609456 0.000000 18 H 3.690621 2.949146 0.000000 19 H 2.082064 3.718923 3.883211 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2395292 0.7306310 0.6015052 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9880556324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000511 -0.000197 -0.000019 Rot= 1.000000 -0.000036 0.000109 -0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742815478453E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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=1.26D-02 Max=9.10D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.98D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=9.41D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.81D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.40D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.38D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.77D-07 Max=3.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.91D-08 Max=6.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.43D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.77D-09 Max=5.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001239399 0.000180834 0.001310811 2 6 0.000750384 -0.000099389 -0.000317259 3 6 0.000144220 -0.000435753 -0.001290855 4 6 -0.000202125 -0.000339930 -0.001271057 5 6 0.000045517 -0.000086023 -0.000295449 6 6 0.000884159 0.000277403 0.001324729 7 1 0.000068053 -0.000147626 -0.000077547 8 1 0.000134700 0.000052383 0.000227287 9 1 0.000078679 -0.000011197 -0.000043441 10 6 0.000239732 -0.000859284 -0.001202865 11 6 -0.000085872 -0.000256842 -0.000814882 12 1 -0.000024564 -0.000005922 -0.000040331 13 1 0.000078641 0.000041885 0.000231615 14 1 -0.000010394 -0.000031352 -0.000093310 15 16 -0.001646155 -0.000365910 0.000202896 16 8 -0.001316255 -0.000002196 0.000499214 17 8 -0.000492634 0.002159308 0.001873036 18 1 0.000039807 -0.000066952 -0.000166378 19 1 0.000074707 -0.000003436 -0.000056214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002159308 RMS 0.000685816 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 = 0.000000024 at pt 24 Maximum DWI gradient std dev = 0.008088401 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 = 0.26872 NET REACTION COORDINATE UP TO THIS POINT = 6.71955 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.845009 -1.110850 -0.338711 2 6 0 1.613052 -1.557863 0.145169 3 6 0 0.619156 -0.627415 0.473839 4 6 0 0.875100 0.755102 0.345514 5 6 0 2.122547 1.193343 -0.107028 6 6 0 3.100353 0.258938 -0.463113 7 1 0 -1.062075 -0.701167 1.838986 8 1 0 3.609105 -1.833573 -0.623280 9 1 0 1.421931 -2.623854 0.250673 10 6 0 -0.756472 -1.040711 0.831576 11 6 0 -0.275286 1.695587 0.578323 12 1 0 2.326456 2.258856 -0.205660 13 1 0 4.061721 0.599541 -0.844347 14 1 0 -0.055678 2.744849 0.296222 15 16 0 -1.814073 -0.280855 -0.478374 16 8 0 -1.344714 1.348534 -0.310742 17 8 0 -3.190157 -0.460695 -0.032829 18 1 0 -0.913673 -2.132116 0.844242 19 1 0 -0.643187 1.672606 1.621445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397025 0.000000 3 C 2.418340 1.400568 0.000000 4 C 2.798299 2.436087 1.411853 0.000000 5 C 2.425888 2.809328 2.431614 1.397487 0.000000 6 C 1.398926 2.425456 2.796398 2.419051 1.398576 7 H 4.491716 3.280130 2.166934 2.846723 4.185446 8 H 1.089565 2.156561 3.405625 3.887748 3.411538 9 H 2.159098 1.088115 2.163335 3.424232 3.897410 10 C 3.787499 2.520565 1.480250 2.474516 3.763073 11 C 4.295727 3.786606 2.491441 1.504028 2.543925 12 H 3.411967 3.898637 3.421572 2.161366 1.089324 13 H 2.159049 3.410207 3.885137 3.405073 2.157925 14 H 4.866573 4.617446 3.443706 2.197241 2.704523 15 S 4.734494 3.710086 2.635794 2.997274 4.219968 16 O 4.858305 4.171736 2.894257 2.389646 3.476706 17 O 6.077787 4.930140 3.846475 4.260003 5.564726 18 H 4.070632 2.683805 2.179653 3.432851 4.602414 19 H 4.874151 4.207842 2.863669 2.185179 3.296452 6 7 8 9 10 6 C 0.000000 7 H 4.852553 0.000000 8 H 2.159418 5.400465 0.000000 9 H 3.411317 3.519908 2.484365 0.000000 10 C 4.270879 1.106146 4.669421 2.754855 0.000000 11 C 3.813592 2.820060 5.383986 4.652469 2.789804 12 H 2.159831 4.942111 4.309011 4.986709 4.633297 13 H 1.088842 5.928356 2.484708 4.307880 5.358556 14 H 4.088628 3.907426 5.936166 5.568516 3.886924 15 S 4.944006 2.472310 5.642941 4.061141 1.847124 16 O 4.579199 2.983704 5.896084 4.873333 2.712823 17 O 6.346144 2.844337 6.961565 5.102057 2.646968 18 H 4.851672 1.749044 4.764269 2.459506 1.102741 19 H 4.511976 2.420246 5.950972 4.960171 2.828218 11 12 13 14 15 11 C 0.000000 12 H 2.775061 0.000000 13 H 4.694139 2.484431 0.000000 14 H 1.108494 2.482466 4.780818 0.000000 15 S 2.718602 4.865026 5.952645 3.584248 0.000000 16 O 1.433374 3.783810 5.484092 1.994922 1.703909 17 O 3.676892 6.152954 7.373764 4.495413 1.457553 18 H 3.889674 5.557100 5.921809 4.982094 2.446875 19 H 1.106337 3.535644 5.419203 1.803076 3.097777 16 17 18 19 16 O 0.000000 17 O 2.599270 0.000000 18 H 3.692520 2.957243 0.000000 19 H 2.080987 3.711422 3.892700 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2496943 0.7283570 0.5993714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.9114026268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000524 -0.000203 -0.000037 Rot= 1.000000 -0.000052 0.000113 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.746472624427E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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=1.26D-02 Max=9.15D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.96D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=2.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.41D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.52D-08 Max=6.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.84D-08 Max=1.94D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.92D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116429 0.000177135 0.001196967 2 6 0.000707748 -0.000061648 -0.000249172 3 6 0.000150646 -0.000376288 -0.001168111 4 6 -0.000099538 -0.000295273 -0.001073837 5 6 0.000115810 -0.000069184 -0.000202268 6 6 0.000812691 0.000264199 0.001178830 7 1 0.000059616 -0.000139017 -0.000083363 8 1 0.000115816 0.000050440 0.000206327 9 1 0.000074091 -0.000007444 -0.000034498 10 6 0.000192919 -0.000740573 -0.001199655 11 6 -0.000023735 -0.000253037 -0.000710859 12 1 -0.000014506 -0.000004741 -0.000027773 13 1 0.000068695 0.000038273 0.000201625 14 1 -0.000005661 -0.000027550 -0.000076994 15 16 -0.001917021 -0.000087969 0.000186619 16 8 -0.000922937 -0.000054750 0.000231049 17 8 -0.000524711 0.001650153 0.001844288 18 1 0.000033587 -0.000052595 -0.000168541 19 1 0.000060061 -0.000010132 -0.000050634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917021 RMS 0.000621878 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 = 0.000000019 at pt 24 Maximum DWI gradient std dev = 0.008679637 at pt 36 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 = 0.26880 NET REACTION COORDINATE UP TO THIS POINT = 6.98835 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.855462 -1.109056 -0.327788 2 6 0 1.619332 -1.558638 0.143101 3 6 0 0.620326 -0.630559 0.463150 4 6 0 0.874222 0.752399 0.336042 5 6 0 2.123677 1.193161 -0.108457 6 6 0 3.108090 0.261165 -0.452366 7 1 0 -1.056323 -0.716065 1.831521 8 1 0 3.624860 -1.830137 -0.602030 9 1 0 1.429844 -2.625074 0.247138 10 6 0 -0.754655 -1.047394 0.819958 11 6 0 -0.275234 1.693216 0.571862 12 1 0 2.325110 2.259076 -0.208097 13 1 0 4.072476 0.603983 -0.823835 14 1 0 -0.055871 2.742194 0.288084 15 16 0 -1.821061 -0.280764 -0.477861 16 8 0 -1.350386 1.347988 -0.310003 17 8 0 -3.194374 -0.450246 -0.019334 18 1 0 -0.910059 -2.139231 0.825059 19 1 0 -0.637337 1.671292 1.617200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397096 0.000000 3 C 2.418755 1.400635 0.000000 4 C 2.798392 2.435839 1.411805 0.000000 5 C 2.425659 2.808922 2.431616 1.397494 0.000000 6 C 1.398873 2.425420 2.796839 2.419311 1.398557 7 H 4.485434 3.274114 2.165849 2.849534 4.185816 8 H 1.089559 2.156634 3.405998 3.887863 3.411378 9 H 2.158989 1.088124 2.163347 3.424025 3.897021 10 C 3.788676 2.520977 1.480418 2.475211 3.763886 11 C 4.296901 3.787846 2.492745 1.503993 2.543160 12 H 3.411731 3.898256 3.421527 2.161305 1.089347 13 H 2.159094 3.410250 3.885584 3.405315 2.157942 14 H 4.866958 4.617844 3.444322 2.196965 2.703179 15 S 4.751679 3.722212 2.639740 2.999069 4.227277 16 O 4.870990 4.180073 2.897606 2.391857 3.483347 17 O 6.093413 4.942336 3.849316 4.257477 5.566901 18 H 4.070560 2.683277 2.179254 3.432829 4.602156 19 H 4.869595 4.206896 2.865670 2.184157 3.290851 6 7 8 9 10 6 C 0.000000 7 H 4.849067 0.000000 8 H 2.159396 5.392290 0.000000 9 H 3.411185 3.512209 2.484171 0.000000 10 C 4.272228 1.106364 4.670641 2.754856 0.000000 11 C 3.814013 2.828688 5.385422 4.654070 2.793267 12 H 2.159716 4.944248 4.308851 4.986347 4.634069 13 H 1.088831 5.924358 2.484853 4.307817 5.360065 14 H 4.088327 3.916970 5.936858 5.569254 3.890009 15 S 4.958917 2.471347 5.663393 4.073057 1.846423 16 O 4.591237 2.988798 5.910908 4.881117 2.714695 17 O 6.357253 2.840349 6.981803 5.117057 2.648249 18 H 4.851725 1.749217 4.764201 2.458695 1.102852 19 H 4.505528 2.433302 5.945697 4.960753 2.835598 11 12 13 14 15 11 C 0.000000 12 H 2.773143 0.000000 13 H 4.694356 2.484302 0.000000 14 H 1.108605 2.479650 4.780330 0.000000 15 S 2.718105 4.869732 5.969610 3.583413 0.000000 16 O 1.432766 3.788104 5.497726 1.994314 1.703686 17 O 3.669511 6.151483 7.386861 4.487357 1.457724 18 H 3.892911 5.556872 5.921969 4.984605 2.445694 19 H 1.106495 3.528922 5.411112 1.803187 3.098550 16 17 18 19 16 O 0.000000 17 O 2.591992 0.000000 18 H 3.693636 2.963741 0.000000 19 H 2.080162 3.703728 3.901532 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2598872 0.7258916 0.5971311 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8265556108 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000518 -0.000208 -0.000055 Rot= 1.000000 -0.000071 0.000117 -0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.749773601833E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-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=1.26D-02 Max=9.19D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.94D-03 Max=8.34D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.52D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.91D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.42D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.96D-08 Max=1.95D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.48D-09 Max=5.44D-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 0.000991694 0.000166801 0.001083872 2 6 0.000647760 -0.000035423 -0.000208377 3 6 0.000147550 -0.000322503 -0.001059058 4 6 -0.000034295 -0.000253006 -0.000909954 5 6 0.000157912 -0.000054306 -0.000112875 6 6 0.000739493 0.000245158 0.001066651 7 1 0.000051818 -0.000131935 -0.000087572 8 1 0.000099088 0.000046981 0.000185210 9 1 0.000067364 -0.000004775 -0.000029405 10 6 0.000155834 -0.000649163 -0.001180125 11 6 0.000007799 -0.000239084 -0.000633205 12 1 -0.000006848 -0.000003391 -0.000015640 13 1 0.000060498 0.000034435 0.000178447 14 1 -0.000002740 -0.000023673 -0.000064552 15 16 -0.002026335 0.000092048 0.000160158 16 8 -0.000637499 -0.000084926 0.000004912 17 8 -0.000494337 0.001271210 0.001835509 18 1 0.000029072 -0.000040443 -0.000168061 19 1 0.000046172 -0.000014005 -0.000045934 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026335 RMS 0.000574494 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 = 0.000000016 at pt 23 Maximum DWI gradient std dev = 0.009167425 at pt 36 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 = 0.26890 NET REACTION COORDINATE UP TO THIS POINT = 7.25725 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.865594 -1.107215 -0.317033 2 6 0 1.625534 -1.559254 0.141142 3 6 0 0.621540 -0.633474 0.452556 4 6 0 0.873790 0.749876 0.327273 5 6 0 2.125282 1.193075 -0.109136 6 6 0 3.115753 0.263423 -0.441658 7 1 0 -1.050998 -0.731400 1.823322 8 1 0 3.639930 -1.826711 -0.581324 9 1 0 1.437589 -2.626114 0.243704 10 6 0 -0.752997 -1.053831 0.807562 11 6 0 -0.275007 1.690804 0.565498 12 1 0 2.324503 2.259373 -0.209313 13 1 0 4.082917 0.608343 -0.803801 14 1 0 -0.055874 2.739621 0.280598 15 16 0 -1.828911 -0.280115 -0.477422 16 8 0 -1.354610 1.347209 -0.310780 17 8 0 -3.198580 -0.441367 -0.004647 18 1 0 -0.906645 -2.146050 0.804363 19 1 0 -0.632499 1.669470 1.612568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397145 0.000000 3 C 2.419189 1.400732 0.000000 4 C 2.798428 2.435538 1.411730 0.000000 5 C 2.425411 2.808506 2.431670 1.397538 0.000000 6 C 1.398842 2.425399 2.797345 2.419564 1.398520 7 H 4.479068 3.267857 2.164711 2.852568 4.186496 8 H 1.089550 2.156683 3.406376 3.887914 3.411192 9 H 2.158861 1.088133 2.163371 3.423764 3.896617 10 C 3.789692 2.521305 1.480569 2.475979 3.764760 11 C 4.297807 3.788801 2.493756 1.503939 2.542489 12 H 3.411494 3.897857 3.421508 2.161267 1.089365 13 H 2.159156 3.410297 3.886087 3.405563 2.157964 14 H 4.867266 4.618106 3.444739 2.196711 2.702062 15 S 4.769507 3.735238 2.644698 3.002167 4.235748 16 O 4.882045 4.187245 2.900165 2.393676 3.489136 17 O 6.108612 4.954089 3.852176 4.255987 5.570083 18 H 4.070196 2.682558 2.178762 3.432775 4.601827 19 H 4.865182 4.205766 2.867367 2.183241 3.285814 6 7 8 9 10 6 C 0.000000 7 H 4.845784 0.000000 8 H 2.159381 5.383941 0.000000 9 H 3.411067 3.504026 2.483952 0.000000 10 C 4.273516 1.106586 4.671633 2.754756 0.000000 11 C 3.814320 2.837491 5.386543 4.655354 2.796442 12 H 2.159601 4.946750 4.308691 4.985963 4.634907 13 H 1.088817 5.920622 2.484999 4.307753 5.361472 14 H 4.088084 3.926608 5.937446 5.569821 3.892807 15 S 4.974577 2.470269 5.684274 4.085799 1.845917 16 O 4.601725 2.994526 5.923884 4.887855 2.716178 17 O 6.368556 2.835083 7.001210 5.131166 2.648711 18 H 4.851578 1.749385 4.763764 2.457689 1.102978 19 H 4.499579 2.446168 5.940546 4.960958 2.842345 11 12 13 14 15 11 C 0.000000 12 H 2.771472 0.000000 13 H 4.694487 2.484217 0.000000 14 H 1.108695 2.477266 4.779943 0.000000 15 S 2.717870 4.875626 5.987118 3.582884 0.000000 16 O 1.432293 3.791862 5.509601 1.993804 1.703207 17 O 3.663127 6.151450 7.400050 4.480697 1.457914 18 H 3.895827 5.556582 5.921874 4.986774 2.444434 19 H 1.106621 3.522939 5.403701 1.803293 3.098441 16 17 18 19 16 O 0.000000 17 O 2.587073 0.000000 18 H 3.694195 2.968738 0.000000 19 H 2.079558 3.695374 3.909801 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2699000 0.7233674 0.5948757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7391764123 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000498 -0.000211 -0.000074 Rot= 1.000000 -0.000089 0.000119 -0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752796589172E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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=1.26D-02 Max=9.23D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.67D-04 Max=2.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.43D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.82D-06 Max=5.20D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=8.54D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.67D-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 0.000873091 0.000154973 0.000974298 2 6 0.000581758 -0.000017793 -0.000188969 3 6 0.000138590 -0.000276323 -0.000961933 4 6 0.000004769 -0.000215913 -0.000773764 5 6 0.000178767 -0.000040923 -0.000031348 6 6 0.000668564 0.000226022 0.000980136 7 1 0.000045010 -0.000125353 -0.000089845 8 1 0.000084828 0.000042793 0.000164666 9 1 0.000059977 -0.000002960 -0.000027415 10 6 0.000126849 -0.000577988 -0.001144861 11 6 0.000018690 -0.000221133 -0.000575843 12 1 -0.000001460 -0.000002056 -0.000004558 13 1 0.000053356 0.000030865 0.000160802 14 1 -0.000001214 -0.000020275 -0.000055308 15 16 -0.002031952 0.000194363 0.000135623 16 8 -0.000431405 -0.000106410 -0.000180759 17 8 -0.000427633 0.001004407 0.001826291 18 1 0.000025783 -0.000030428 -0.000164780 19 1 0.000033632 -0.000015868 -0.000042433 ------------------------------------------------------------------- Cartesian Forces: Max 0.002031952 RMS 0.000536147 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.009646992 at pt 36 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 = 0.26897 NET REACTION COORDINATE UP TO THIS POINT = 7.52622 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.875255 -1.105355 -0.306619 2 6 0 1.631503 -1.559740 0.139145 3 6 0 0.622749 -0.636163 0.442135 4 6 0 0.873655 0.747546 0.319211 5 6 0 2.127219 1.193086 -0.109015 6 6 0 3.123227 0.265694 -0.430942 7 1 0 -1.046112 -0.747047 1.814563 8 1 0 3.654138 -1.823324 -0.561489 9 1 0 1.444959 -2.627008 0.240101 10 6 0 -0.751479 -1.060057 0.794636 11 6 0 -0.274752 1.688406 0.559176 12 1 0 2.324509 2.259753 -0.209228 13 1 0 4.092983 0.612612 -0.784087 14 1 0 -0.055805 2.737156 0.273606 15 16 0 -1.837273 -0.279105 -0.477056 16 8 0 -1.357625 1.346214 -0.313018 17 8 0 -3.202519 -0.433657 0.011135 18 1 0 -0.903390 -2.152594 0.782588 19 1 0 -0.628780 1.667310 1.607532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397172 0.000000 3 C 2.419619 1.400850 0.000000 4 C 2.798447 2.435226 1.411635 0.000000 5 C 2.425168 2.808090 2.431738 1.397608 0.000000 6 C 1.398829 2.425376 2.797856 2.419811 1.398472 7 H 4.472685 3.261459 2.163551 2.855764 4.187398 8 H 1.089539 2.156714 3.406747 3.887941 3.411003 9 H 2.158721 1.088141 2.163402 3.423486 3.896213 10 C 3.790516 2.521499 1.480692 2.476796 3.765653 11 C 4.298517 3.789550 2.494560 1.503875 2.541906 12 H 3.411270 3.897454 3.421489 2.161249 1.089378 13 H 2.159225 3.410331 3.886590 3.405811 2.157985 14 H 4.867511 4.618268 3.445013 2.196480 2.701138 15 S 4.787447 3.748617 2.650304 3.006191 4.244997 16 O 4.891575 4.193317 2.902061 2.395147 3.494167 17 O 6.123028 4.965099 3.854795 4.255037 5.573763 18 H 4.069550 2.681637 2.178204 3.432699 4.601427 19 H 4.861060 4.204627 2.868878 2.182440 3.281303 6 7 8 9 10 6 C 0.000000 7 H 4.842657 0.000000 8 H 2.159376 5.375532 0.000000 9 H 3.410954 3.495513 2.483732 0.000000 10 C 4.274694 1.106813 4.672378 2.754485 0.000000 11 C 3.814539 2.846476 5.387422 4.656394 2.799421 12 H 2.159486 4.949511 4.308540 4.985573 4.635794 13 H 1.088803 5.917090 2.485140 4.307683 5.362742 14 H 4.087879 3.936360 5.937932 5.570248 3.895415 15 S 4.990540 2.469094 5.705027 4.098781 1.845545 16 O 4.610799 3.000897 5.935105 4.893558 2.717434 17 O 6.379622 2.828543 7.019459 5.144148 2.648366 18 H 4.851228 1.749544 4.762985 2.456441 1.103114 19 H 4.494158 2.458892 5.935702 4.960990 2.848576 11 12 13 14 15 11 C 0.000000 12 H 2.770025 0.000000 13 H 4.694550 2.484157 0.000000 14 H 1.108767 2.475265 4.779628 0.000000 15 S 2.717783 4.882413 6.004778 3.582589 0.000000 16 O 1.431932 3.795186 5.519892 1.993384 1.702537 17 O 3.657228 6.152320 7.412921 4.474902 1.458120 18 H 3.898510 5.556243 5.921536 4.988699 2.443113 19 H 1.106721 3.517601 5.396969 1.803393 3.097498 16 17 18 19 16 O 0.000000 17 O 2.583921 0.000000 18 H 3.694366 2.972520 0.000000 19 H 2.079141 3.686011 3.917603 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2796231 0.7208753 0.5926696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.6535180934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000469 -0.000211 -0.000091 Rot= 1.000000 -0.000107 0.000121 -0.000051 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.755592402209E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.26D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.90D-03 Max=8.31D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.57D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.66D-04 Max=2.84D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.44D-05 Max=1.40D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.81D-06 Max=5.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.35D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.19D-08 Max=8.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.61D-09 Max=5.77D-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 0.000764678 0.000144312 0.000870438 2 6 0.000516939 -0.000005939 -0.000184450 3 6 0.000126552 -0.000237661 -0.000875481 4 6 0.000026877 -0.000184610 -0.000659763 5 6 0.000185179 -0.000028736 0.000040728 6 6 0.000602137 0.000209451 0.000911566 7 1 0.000039321 -0.000118908 -0.000090319 8 1 0.000072847 0.000038501 0.000145290 9 1 0.000052835 -0.000001707 -0.000027578 10 6 0.000104220 -0.000521563 -0.001097154 11 6 0.000017298 -0.000202785 -0.000532754 12 1 0.000002078 -0.000000853 0.000005270 13 1 0.000046886 0.000027766 0.000147207 14 1 -0.000000653 -0.000017511 -0.000048501 15 16 -0.001977256 0.000239861 0.000119519 16 8 -0.000280436 -0.000126067 -0.000330765 17 8 -0.000345520 0.000825238 0.001806001 18 1 0.000023342 -0.000022370 -0.000159209 19 1 0.000022674 -0.000016419 -0.000040043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977256 RMS 0.000502945 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 = 0.000000012 at pt 23 Maximum DWI gradient std dev = 0.010178712 at pt 71 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 = 0.26903 NET REACTION COORDINATE UP TO THIS POINT = 7.79525 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884372 -1.103484 -0.296660 2 6 0 1.637157 -1.560120 0.136985 3 6 0 0.623920 -0.638650 0.431930 4 6 0 0.873705 0.745399 0.311834 5 6 0 2.129372 1.193197 -0.108083 6 6 0 3.130443 0.267981 -0.420179 7 1 0 -1.041627 -0.762899 1.805409 8 1 0 3.667419 -1.819974 -0.542729 9 1 0 1.451854 -2.627784 0.236109 10 6 0 -0.750079 -1.066113 0.781396 11 6 0 -0.274571 1.686047 0.552845 12 1 0 2.324992 2.260227 -0.207817 13 1 0 4.102647 0.616818 -0.764553 14 1 0 -0.055752 2.734797 0.266959 15 16 0 -1.845901 -0.277907 -0.476739 16 8 0 -1.359626 1.344985 -0.316631 17 8 0 -3.206041 -0.426714 0.027869 18 1 0 -0.900255 -2.158893 0.760114 19 1 0 -0.626209 1.664946 1.602084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397180 0.000000 3 C 2.420033 1.400982 0.000000 4 C 2.798467 2.434924 1.411527 0.000000 5 C 2.424939 2.807685 2.431803 1.397696 0.000000 6 C 1.398829 2.425343 2.798343 2.420049 1.398417 7 H 4.466336 3.255009 2.162390 2.859060 4.188437 8 H 1.089527 2.156733 3.407106 3.887963 3.410821 9 H 2.158574 1.088149 2.163440 3.423208 3.895818 10 C 3.791153 2.521548 1.480785 2.477648 3.766550 11 C 4.299077 3.790151 2.495220 1.503809 2.541391 12 H 3.411063 3.897058 3.421463 2.161244 1.089388 13 H 2.159295 3.410347 3.887069 3.406054 2.158003 14 H 4.867689 4.618349 3.445187 2.196271 2.700362 15 S 4.805153 3.761971 2.656282 3.010858 4.254745 16 O 4.899685 4.198346 2.903378 2.396297 3.498520 17 O 6.136487 4.975247 3.857044 4.254270 5.577565 18 H 4.068668 2.680537 2.177603 3.432609 4.600969 19 H 4.857326 4.203617 2.870303 2.181755 3.277263 6 7 8 9 10 6 C 0.000000 7 H 4.839641 0.000000 8 H 2.159379 5.367147 0.000000 9 H 3.410840 3.486824 2.483520 0.000000 10 C 4.275750 1.107042 4.672890 2.754027 0.000000 11 C 3.814683 2.855631 5.388111 4.657252 2.802272 12 H 2.159373 4.952423 4.308400 4.985187 4.636717 13 H 1.088788 5.913702 2.485273 4.307605 5.363875 14 H 4.087686 3.946220 5.938310 5.570556 3.897903 15 S 5.006515 2.467848 5.725297 4.111601 1.845263 16 O 4.618590 3.007882 5.944683 4.898248 2.718566 17 O 6.390178 2.820879 7.036420 5.155973 2.647335 18 H 4.850705 1.749694 4.761923 2.454965 1.103257 19 H 4.489265 2.471507 5.931284 4.961025 2.854392 11 12 13 14 15 11 C 0.000000 12 H 2.768757 0.000000 13 H 4.694552 2.484110 0.000000 14 H 1.108823 2.473575 4.779344 0.000000 15 S 2.717764 4.889867 6.022341 3.582472 0.000000 16 O 1.431662 3.798147 5.528768 1.993048 1.701728 17 O 3.651421 6.153660 7.425214 4.469523 1.458339 18 H 3.901026 5.555874 5.920997 4.990450 2.441754 19 H 1.106796 3.512790 5.390883 1.803486 3.095777 16 17 18 19 16 O 0.000000 17 O 2.582024 0.000000 18 H 3.694261 2.975446 0.000000 19 H 2.078881 3.675422 3.925018 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2890109 0.7184700 0.5905533 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5723364439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000437 -0.000209 -0.000107 Rot= 1.000000 -0.000124 0.000121 -0.000050 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758195267827E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.26D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.87D-03 Max=8.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.06D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=2.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.45D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.79D-06 Max=5.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.57D-08 Max=9.04D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.33D-08 Max=2.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.60D-09 Max=5.80D-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 0.000667958 0.000135702 0.000773691 2 6 0.000457119 0.000002235 -0.000189101 3 6 0.000113361 -0.000205527 -0.000798434 4 6 0.000038539 -0.000158679 -0.000563412 5 6 0.000182456 -0.000017622 0.000103098 6 6 0.000541210 0.000195994 0.000855005 7 1 0.000034695 -0.000112527 -0.000089353 8 1 0.000062822 0.000034467 0.000127414 9 1 0.000046381 -0.000000777 -0.000029039 10 6 0.000086419 -0.000475824 -0.001041146 11 6 0.000009364 -0.000185857 -0.000499200 12 1 0.000004216 0.000000147 0.000013816 13 1 0.000040952 0.000025147 0.000136411 14 1 -0.000000715 -0.000015346 -0.000043446 15 16 -0.001890829 0.000247062 0.000113160 16 8 -0.000167348 -0.000146403 -0.000450472 17 8 -0.000261376 0.000709967 0.001771583 18 1 0.000021473 -0.000015979 -0.000152060 19 1 0.000013302 -0.000016181 -0.000038514 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890829 RMS 0.000473146 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 = 0.000000011 at pt 15 Maximum DWI gradient std dev = 0.010777910 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 = 0.26906 NET REACTION COORDINATE UP TO THIS POINT = 8.06430 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.892927 -1.101593 -0.287225 2 6 0 1.642463 -1.560410 0.134572 3 6 0 0.625033 -0.640961 0.421962 4 6 0 0.873862 0.743419 0.305112 5 6 0 2.131653 1.193413 -0.106351 6 6 0 3.137366 0.270300 -0.409346 7 1 0 -1.037484 -0.778866 1.795998 8 1 0 3.679773 -1.816646 -0.525159 9 1 0 1.458246 -2.628464 0.231566 10 6 0 -0.748778 -1.072034 0.768013 11 6 0 -0.274526 1.683734 0.546471 12 1 0 2.325835 2.260805 -0.205096 13 1 0 4.111899 0.620995 -0.745096 14 1 0 -0.055777 2.732529 0.260533 15 16 0 -1.854634 -0.276659 -0.476435 16 8 0 -1.360763 1.343490 -0.321524 17 8 0 -3.209074 -0.420199 0.045392 18 1 0 -0.897202 -2.164975 0.737249 19 1 0 -0.624774 1.662473 1.596231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397170 0.000000 3 C 2.420428 1.401122 0.000000 4 C 2.798491 2.434637 1.411410 0.000000 5 C 2.424727 2.807292 2.431860 1.397796 0.000000 6 C 1.398840 2.425300 2.798801 2.420277 1.398357 7 H 4.460056 3.248579 2.161240 2.862401 4.189540 8 H 1.089514 2.156742 3.407449 3.887984 3.410649 9 H 2.158423 1.088156 2.163484 3.422938 3.895434 10 C 3.791624 2.521466 1.480855 2.478529 3.767445 11 C 4.299518 3.790643 2.495779 1.503743 2.540923 12 H 3.410873 3.896672 3.421428 2.161249 1.089396 13 H 2.159363 3.410345 3.887517 3.406290 2.158016 14 H 4.867790 4.618355 3.445286 2.196082 2.699691 15 S 4.822412 3.775054 2.662440 3.015969 4.264804 16 O 4.906473 4.202383 2.904170 2.397145 3.502255 17 O 6.148931 4.984521 3.858875 4.253449 5.581230 18 H 4.067605 2.679295 2.176976 3.432516 4.600477 19 H 4.854038 4.202831 2.871713 2.181183 3.273636 6 7 8 9 10 6 C 0.000000 7 H 4.836700 0.000000 8 H 2.159389 5.358850 0.000000 9 H 3.410725 3.478093 2.483318 0.000000 10 C 4.276698 1.107272 4.673201 2.753398 0.000000 11 C 3.814760 2.864930 5.388649 4.657973 2.805040 12 H 2.159261 4.955390 4.308270 4.984810 4.637671 13 H 1.088774 5.910408 2.485397 4.307520 5.364888 14 H 4.087477 3.956172 5.938572 5.570758 3.900318 15 S 5.022323 2.466556 5.744876 4.124006 1.845045 16 O 4.625215 3.015428 5.952724 4.901952 2.719627 17 O 6.400068 2.812306 7.052078 5.166717 2.645775 18 H 4.850050 1.749836 4.760642 2.453298 1.103402 19 H 4.484884 2.484024 5.927368 4.961192 2.859869 11 12 13 14 15 11 C 0.000000 12 H 2.767624 0.000000 13 H 4.694496 2.484070 0.000000 14 H 1.108866 2.472126 4.779057 0.000000 15 S 2.717759 4.897823 6.039659 3.582488 0.000000 16 O 1.431464 3.800793 5.536374 1.992789 1.700820 17 O 3.645433 6.155139 7.436774 4.464220 1.458566 18 H 3.903419 5.555493 5.920310 4.992073 2.440377 19 H 1.106852 3.508400 5.385403 1.803570 3.093337 16 17 18 19 16 O 0.000000 17 O 2.580984 0.000000 18 H 3.693943 2.977862 0.000000 19 H 2.078753 3.663500 3.932102 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2980516 0.7161802 0.5885494 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4972146212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000404 -0.000206 -0.000121 Rot= 1.000000 -0.000139 0.000122 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.760630013946E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.26D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.85D-03 Max=8.27D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.05D-03 Max=9.59D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.63D-04 Max=2.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.46D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.78D-06 Max=5.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.77D-07 Max=4.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.77D-08 Max=9.24D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=2.32D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582972 0.000129182 0.000684776 2 6 0.000403722 0.000008067 -0.000198429 3 6 0.000100279 -0.000178823 -0.000729625 4 6 0.000043891 -0.000137266 -0.000481310 5 6 0.000174156 -0.000007627 0.000156085 6 6 0.000486049 0.000185082 0.000806380 7 1 0.000030965 -0.000106267 -0.000087338 8 1 0.000054446 0.000030837 0.000111181 9 1 0.000040776 0.000000005 -0.000031112 10 6 0.000072187 -0.000437863 -0.000980768 11 6 -0.000001551 -0.000171012 -0.000471899 12 1 0.000005342 0.000000921 0.000021136 13 1 0.000035502 0.000022925 0.000127496 14 1 -0.000001146 -0.000013686 -0.000039624 15 16 -0.001789847 0.000230659 0.000114826 16 8 -0.000080967 -0.000167555 -0.000544464 17 8 -0.000182170 0.000638887 0.001724305 18 1 0.000019986 -0.000010949 -0.000144011 19 1 0.000005407 -0.000015517 -0.000037605 ------------------------------------------------------------------- Cartesian Forces: Max 0.001789847 RMS 0.000446007 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 15 Maximum DWI gradient std dev = 0.011426110 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 = 0.26908 NET REACTION COORDINATE UP TO THIS POINT = 8.33338 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900925 -1.099674 -0.278355 2 6 0 1.647417 -1.560619 0.131852 3 6 0 0.626078 -0.643122 0.412243 4 6 0 0.874074 0.741584 0.299011 5 6 0 2.133994 1.193733 -0.103848 6 6 0 3.143979 0.272664 -0.398436 7 1 0 -1.033627 -0.794878 1.786442 8 1 0 3.691236 -1.813325 -0.508836 9 1 0 1.464145 -2.629064 0.226379 10 6 0 -0.747560 -1.077847 0.754620 11 6 0 -0.274657 1.681464 0.540033 12 1 0 2.326936 2.261493 -0.201103 13 1 0 4.120739 0.625175 -0.725661 14 1 0 -0.055922 2.730333 0.254236 15 16 0 -1.863364 -0.275457 -0.476110 16 8 0 -1.361155 1.341699 -0.327592 17 8 0 -3.211589 -0.413847 0.063545 18 1 0 -0.894205 -2.170861 0.714231 19 1 0 -0.624430 1.659959 1.589986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397148 0.000000 3 C 2.420804 1.401268 0.000000 4 C 2.798518 2.434366 1.411288 0.000000 5 C 2.424531 2.806913 2.431912 1.397903 0.000000 6 C 1.398859 2.425248 2.799231 2.420493 1.398292 7 H 4.453873 3.242225 2.160109 2.865744 4.190655 8 H 1.089501 2.156742 3.407779 3.888004 3.410487 9 H 2.158270 1.088164 2.163532 3.422678 3.895064 10 C 3.791959 2.521274 1.480908 2.479436 3.768341 11 C 4.299860 3.791052 2.496267 1.503678 2.540484 12 H 3.410699 3.896298 3.421388 2.161260 1.089402 13 H 2.159429 3.410329 3.887938 3.406514 2.158024 14 H 4.867807 4.618291 3.445329 2.195910 2.699092 15 S 4.839100 3.787722 2.668645 3.021382 4.275040 16 O 4.912031 4.205477 2.904473 2.397711 3.505427 17 O 6.160363 4.992964 3.860290 4.252423 5.584585 18 H 4.066409 2.677948 2.176338 3.432427 4.599972 19 H 4.851226 4.202328 2.873156 2.180721 3.270373 6 7 8 9 10 6 C 0.000000 7 H 4.833811 0.000000 8 H 2.159405 5.350689 0.000000 9 H 3.410610 3.469424 2.483124 0.000000 10 C 4.277557 1.107504 4.673345 2.752626 0.000000 11 C 3.814775 2.874342 5.389061 4.658590 2.807754 12 H 2.159152 4.958339 4.308150 4.984445 4.638655 13 H 1.088761 5.907174 2.485512 4.307429 5.365804 14 H 4.087235 3.966191 5.938713 5.570864 3.902689 15 S 5.037852 2.465239 5.763652 4.135853 1.844870 16 O 4.630776 3.023471 5.959336 4.904708 2.720641 17 O 6.409210 2.803048 7.066481 5.176504 2.643846 18 H 4.849307 1.749973 4.759201 2.451483 1.103547 19 H 4.480995 2.496449 5.923996 4.961581 2.865062 11 12 13 14 15 11 C 0.000000 12 H 2.766587 0.000000 13 H 4.694383 2.484034 0.000000 14 H 1.108897 2.470862 4.778744 0.000000 15 S 2.717733 4.906155 6.056641 3.582600 0.000000 16 O 1.431325 3.803162 5.542836 1.992602 1.699842 17 O 3.639085 6.156520 7.447513 4.458751 1.458798 18 H 3.905713 5.555120 5.919525 4.993598 2.439004 19 H 1.106890 3.504341 5.380486 1.803644 3.090233 16 17 18 19 16 O 0.000000 17 O 2.580510 0.000000 18 H 3.693442 2.980060 0.000000 19 H 2.078739 3.650217 3.938897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3067475 0.7140186 0.5866696 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.4289433812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000371 -0.000201 -0.000134 Rot= 1.000000 -0.000153 0.000121 -0.000048 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762916019883E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.82D-03 Max=8.24D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.61D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.47D-05 Max=1.38D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.75D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.88D-08 Max=9.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.32D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=5.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508975 0.000124280 0.000604106 2 6 0.000357022 0.000012356 -0.000209285 3 6 0.000087924 -0.000156477 -0.000668031 4 6 0.000045368 -0.000119616 -0.000411046 5 6 0.000162663 0.000001137 0.000200187 6 6 0.000436369 0.000175957 0.000763102 7 1 0.000027948 -0.000100199 -0.000084637 8 1 0.000047437 0.000027654 0.000096625 9 1 0.000036009 0.000000728 -0.000033322 10 6 0.000060610 -0.000405692 -0.000919207 11 6 -0.000013392 -0.000158284 -0.000448742 12 1 0.000005748 0.000001447 0.000027279 13 1 0.000030530 0.000021000 0.000119847 14 1 -0.000001776 -0.000012425 -0.000036661 15 16 -0.001684181 0.000201606 0.000121894 16 8 -0.000014242 -0.000188644 -0.000616415 17 8 -0.000110621 0.000596806 0.001667032 18 1 0.000018748 -0.000006994 -0.000135602 19 1 -0.000001139 -0.000014638 -0.000037124 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684181 RMS 0.000421172 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012104774 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 = 0.26909 NET REACTION COORDINATE UP TO THIS POINT = 8.60247 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.908387 -1.097719 -0.270066 2 6 0 1.652030 -1.560755 0.128799 3 6 0 0.627048 -0.645155 0.402778 4 6 0 0.874303 0.739874 0.293494 5 6 0 2.136344 1.194155 -0.100614 6 6 0 3.150275 0.275082 -0.387455 7 1 0 -1.030004 -0.810880 1.776826 8 1 0 3.701858 -1.810000 -0.493772 9 1 0 1.469586 -2.629595 0.220507 10 6 0 -0.746413 -1.083574 0.741312 11 6 0 -0.274980 1.679231 0.533522 12 1 0 2.328212 2.262290 -0.195905 13 1 0 4.129168 0.629379 -0.706225 14 1 0 -0.056215 2.728191 0.248000 15 16 0 -1.872019 -0.274365 -0.475739 16 8 0 -1.360903 1.339592 -0.334722 17 8 0 -3.213580 -0.407467 0.082182 18 1 0 -0.891246 -2.176572 0.691231 19 1 0 -0.625113 1.657449 1.583373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.421166 1.401419 0.000000 4 C 2.798544 2.434107 1.411164 0.000000 5 C 2.424346 2.806550 2.431963 1.398013 0.000000 6 C 1.398882 2.425191 2.799639 2.420696 1.398224 7 H 4.447805 3.235987 2.159003 2.869059 4.191743 8 H 1.089488 2.156737 3.408096 3.888022 3.410331 9 H 2.158114 1.088171 2.163584 3.422428 3.894708 10 C 3.792183 2.520992 1.480950 2.480368 3.769242 11 C 4.300120 3.791395 2.496702 1.503614 2.540061 12 H 3.410538 3.895937 3.421348 2.161276 1.089406 13 H 2.159492 3.410303 3.888338 3.406728 2.158028 14 H 4.867736 4.618156 3.445326 2.195755 2.698539 15 S 4.855152 3.799893 2.674811 3.026993 4.285353 16 O 4.916453 4.207686 2.904320 2.398012 3.508090 17 O 6.170819 5.000640 3.861308 4.251098 5.587512 18 H 4.065124 2.676530 2.175698 3.432349 4.599470 19 H 4.848898 4.202142 2.874665 2.180362 3.267430 6 7 8 9 10 6 C 0.000000 7 H 4.830958 0.000000 8 H 2.159425 5.342693 0.000000 9 H 3.410496 3.460896 2.482935 0.000000 10 C 4.278345 1.107734 4.673355 2.751740 0.000000 11 C 3.814735 2.883838 5.389370 4.659128 2.810431 12 H 2.159045 4.961216 4.308036 4.984093 4.639667 13 H 1.088749 5.903977 2.485619 4.307333 5.366644 14 H 4.086946 3.976255 5.938730 5.570880 3.905033 15 S 5.053031 2.463918 5.781575 4.147070 1.844728 16 O 4.635373 3.031940 5.964627 4.906566 2.721613 17 O 6.417560 2.793307 7.079696 5.185463 2.641682 18 H 4.848511 1.750110 4.757647 2.449559 1.103689 19 H 4.477572 2.508787 5.921183 4.962249 2.870015 11 12 13 14 15 11 C 0.000000 12 H 2.765616 0.000000 13 H 4.694218 2.484003 0.000000 14 H 1.108917 2.469739 4.778388 0.000000 15 S 2.717662 4.914761 6.073230 3.582777 0.000000 16 O 1.431234 3.805287 5.548270 1.992482 1.698819 17 O 3.632270 6.157629 7.457384 4.452954 1.459033 18 H 3.907925 5.554766 5.918683 4.995041 2.437648 19 H 1.106912 3.500542 5.376093 1.803706 3.086524 16 17 18 19 16 O 0.000000 17 O 2.580394 0.000000 18 H 3.692772 2.982265 0.000000 19 H 2.078823 3.635604 3.945436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3151047 0.7119894 0.5849185 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3678089240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000339 -0.000195 -0.000146 Rot= 1.000000 -0.000166 0.000120 -0.000047 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765069096738E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.79D-03 Max=8.21D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.58D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.60D-04 Max=2.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.73D-06 Max=5.53D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.79D-07 Max=4.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.95D-08 Max=9.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.31D-08 Max=2.18D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.80D-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 0.000444913 0.000120488 0.000531789 2 6 0.000316604 0.000015575 -0.000219573 3 6 0.000076616 -0.000137675 -0.000612795 4 6 0.000044409 -0.000105041 -0.000350915 5 6 0.000149438 0.000008542 0.000235936 6 6 0.000391719 0.000167870 0.000723577 7 1 0.000025476 -0.000094400 -0.000081540 8 1 0.000041554 0.000024905 0.000083728 9 1 0.000031999 0.000001439 -0.000035356 10 6 0.000050993 -0.000377943 -0.000858820 11 6 -0.000024976 -0.000147396 -0.000428435 12 1 0.000005647 0.000001726 0.000032311 13 1 0.000026023 0.000019287 0.000113069 14 1 -0.000002488 -0.000011465 -0.000034316 15 16 -0.001579233 0.000167458 0.000131916 16 8 0.000037244 -0.000208522 -0.000669167 17 8 -0.000047146 0.000572685 0.001602755 18 1 0.000017674 -0.000003869 -0.000127234 19 1 -0.000006465 -0.000013664 -0.000036929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602755 RMS 0.000398371 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.012796855 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 = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 8.87156 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915346 -1.095726 -0.262351 2 6 0 1.656323 -1.560825 0.125413 3 6 0 0.627942 -0.647080 0.393566 4 6 0 0.874523 0.738273 0.288521 5 6 0 2.138664 1.194673 -0.096704 6 6 0 3.156253 0.277555 -0.376416 7 1 0 -1.026575 -0.826837 1.767209 8 1 0 3.711701 -1.806663 -0.479937 9 1 0 1.474611 -2.630064 0.213955 10 6 0 -0.745331 -1.089230 0.728154 11 6 0 -0.275501 1.677032 0.526935 12 1 0 2.329593 2.263192 -0.189585 13 1 0 4.137190 0.633617 -0.686786 14 1 0 -0.056669 2.726088 0.241773 15 16 0 -1.880554 -0.273421 -0.475305 16 8 0 -1.360096 1.337161 -0.342795 17 8 0 -3.215050 -0.400932 0.101175 18 1 0 -0.888313 -2.182122 0.668365 19 1 0 -0.626741 1.654982 1.576420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397075 0.000000 3 C 2.421513 1.401571 0.000000 4 C 2.798566 2.433858 1.411042 0.000000 5 C 2.424170 2.806199 2.432016 1.398125 0.000000 6 C 1.398910 2.425132 2.800032 2.420887 1.398152 7 H 4.441864 3.229887 2.157923 2.872326 4.192781 8 H 1.089475 2.156726 3.408403 3.888034 3.410181 9 H 2.157957 1.088178 2.163638 3.422185 3.894366 10 C 3.792321 2.520642 1.480987 2.481323 3.770149 11 C 4.300310 3.791685 2.497097 1.503551 2.539644 12 H 3.410386 3.895590 3.421310 2.161294 1.089410 13 H 2.159554 3.410270 3.888723 3.406930 2.158028 14 H 4.867574 4.617954 3.445286 2.195612 2.698015 15 S 4.870543 3.811530 2.680879 3.032722 4.295667 16 O 4.919839 4.209076 2.903745 2.398071 3.510297 17 O 6.180344 5.007615 3.861952 4.249411 5.589935 18 H 4.063781 2.675067 2.175063 3.432285 4.598986 19 H 4.847046 4.202287 2.876258 2.180099 3.264765 6 7 8 9 10 6 C 0.000000 7 H 4.828132 0.000000 8 H 2.159446 5.334883 0.000000 9 H 3.410382 3.452557 2.482750 0.000000 10 C 4.279080 1.107964 4.673256 2.750765 0.000000 11 C 3.814645 2.893398 5.389593 4.659605 2.813082 12 H 2.158941 4.963988 4.307929 4.983752 4.640703 13 H 1.088736 5.900803 2.485718 4.307235 5.367426 14 H 4.086604 3.986346 5.938629 5.570812 3.907361 15 S 5.067818 2.462604 5.798635 4.157640 1.844611 16 O 4.639105 3.040764 5.968715 4.907586 2.722543 17 O 6.425102 2.783252 7.091802 5.193714 2.639389 18 H 4.847690 1.750249 4.756017 2.447560 1.103827 19 H 4.474585 2.521050 5.918925 4.963225 2.874772 11 12 13 14 15 11 C 0.000000 12 H 2.764688 0.000000 13 H 4.694004 2.483975 0.000000 14 H 1.108929 2.468721 4.777981 0.000000 15 S 2.717526 4.923553 6.089391 3.582990 0.000000 16 O 1.431184 3.807204 5.552788 1.992426 1.697767 17 O 3.624935 6.158341 7.466365 4.446729 1.459270 18 H 3.910066 5.554441 5.917812 4.996413 2.436321 19 H 1.106921 3.496942 5.372180 1.803755 3.082265 16 17 18 19 16 O 0.000000 17 O 2.580491 0.000000 18 H 3.691934 2.984635 0.000000 19 H 2.078991 3.619734 3.951753 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3231297 0.7100912 0.5832959 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3137799779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000309 -0.000189 -0.000156 Rot= 1.000000 -0.000177 0.000119 -0.000047 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767102266832E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.77D-03 Max=8.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=9.56D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.58D-04 Max=2.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.36D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.86D-07 Max=4.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=9.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.30D-08 Max=2.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.58D-09 Max=5.79D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000389653 0.000117368 0.000467719 2 6 0.000281780 0.000018004 -0.000228004 3 6 0.000066443 -0.000121811 -0.000563272 4 6 0.000041875 -0.000092934 -0.000299653 5 6 0.000135394 0.000014500 0.000263911 6 6 0.000351601 0.000160244 0.000686809 7 1 0.000023420 -0.000088934 -0.000078280 8 1 0.000036593 0.000022557 0.000072430 9 1 0.000028646 0.000002153 -0.000037020 10 6 0.000042904 -0.000353667 -0.000801092 11 6 -0.000035583 -0.000137968 -0.000410161 12 1 0.000005200 0.000001777 0.000036288 13 1 0.000021949 0.000017717 0.000106912 14 1 -0.000003198 -0.000010730 -0.000032432 15 16 -0.001477619 0.000133097 0.000142908 16 8 0.000076333 -0.000226157 -0.000705024 17 8 0.000008592 0.000558796 0.001534025 18 1 0.000016704 -0.000001363 -0.000119166 19 1 -0.000010687 -0.000012650 -0.000036899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534025 RMS 0.000377318 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 = 0.000000010 at pt 11 Maximum DWI gradient std dev = 0.013496885 at pt 95 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 = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 9.14067 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.921838 -1.093695 -0.255187 2 6 0 1.660322 -1.560834 0.121708 3 6 0 0.628761 -0.648913 0.384602 4 6 0 0.874713 0.736761 0.284043 5 6 0 2.140922 1.195275 -0.092180 6 6 0 3.161918 0.280082 -0.365335 7 1 0 -1.023307 -0.842731 1.757628 8 1 0 3.720834 -1.803311 -0.467270 9 1 0 1.479268 -2.630475 0.206758 10 6 0 -0.744305 -1.094827 0.715183 11 6 0 -0.276218 1.674862 0.520272 12 1 0 2.331019 2.264186 -0.182242 13 1 0 4.144811 0.637890 -0.667352 14 1 0 -0.057287 2.724010 0.235510 15 16 0 -1.888937 -0.272639 -0.474796 16 8 0 -1.358819 1.334411 -0.351687 17 8 0 -3.216009 -0.394166 0.120414 18 1 0 -0.885401 -2.187525 0.645700 19 1 0 -0.629220 1.652587 1.569157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397029 0.000000 3 C 2.421850 1.401724 0.000000 4 C 2.798582 2.433615 1.410921 0.000000 5 C 2.424001 2.805862 2.432074 1.398237 0.000000 6 C 1.398940 2.425072 2.800414 2.421065 1.398079 7 H 4.436054 3.223937 2.156871 2.875539 4.193757 8 H 1.089463 2.156710 3.408700 3.888039 3.410034 9 H 2.157799 1.088185 2.163695 3.421950 3.894035 10 C 3.792389 2.520239 1.481024 2.482300 3.771066 11 C 4.300442 3.791935 2.497464 1.503488 2.539226 12 H 3.410242 3.895253 3.421278 2.161314 1.089412 13 H 2.159613 3.410233 3.889097 3.407121 2.158025 14 H 4.867324 4.617686 3.445215 2.195481 2.697506 15 S 4.885275 3.822631 2.686810 3.038500 4.305918 16 O 4.922299 4.209722 2.902787 2.397916 3.512106 17 O 6.188988 5.013953 3.862246 4.247325 5.591800 18 H 4.062405 2.673578 2.174439 3.432237 4.598525 19 H 4.845648 4.202759 2.877949 2.179924 3.262340 6 7 8 9 10 6 C 0.000000 7 H 4.825328 0.000000 8 H 2.159469 5.327266 0.000000 9 H 3.410270 3.444431 2.482566 0.000000 10 C 4.279774 1.108191 4.673073 2.749724 0.000000 11 C 3.814510 2.903010 5.389745 4.660037 2.815719 12 H 2.158839 4.966642 4.307826 4.983423 4.641762 13 H 1.088724 5.897644 2.485811 4.307134 5.368162 14 H 4.086207 3.996458 5.938413 5.570668 3.909681 15 S 5.082186 2.461308 5.814855 4.167578 1.844512 16 O 4.642075 3.049873 5.971728 4.907843 2.723424 17 O 6.431836 2.773017 7.102876 5.201361 2.637043 18 H 4.846862 1.750392 4.754338 2.445513 1.103958 19 H 4.471997 2.533266 5.917199 4.964521 2.879375 11 12 13 14 15 11 C 0.000000 12 H 2.763786 0.000000 13 H 4.693747 2.483951 0.000000 14 H 1.108933 2.467785 4.777519 0.000000 15 S 2.717312 4.932454 6.105101 3.583209 0.000000 16 O 1.431169 3.808949 5.556503 1.992428 1.696700 17 O 3.617061 6.158567 7.474449 4.440022 1.459508 18 H 3.912144 5.554150 5.916935 4.997721 2.435032 19 H 1.106918 3.493489 5.368702 1.803793 3.077519 16 17 18 19 16 O 0.000000 17 O 2.580700 0.000000 18 H 3.690927 2.987272 0.000000 19 H 2.079229 3.602711 3.957886 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3308282 0.7083197 0.5817989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2666102325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000281 -0.000183 -0.000165 Rot= 1.000000 -0.000187 0.000118 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769026070225E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.74D-03 Max=8.15D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=9.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=2.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.68D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.67D-06 Max=5.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.40D-06 Max=1.44D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.92D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.29D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=5.77D-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 0.000342066 0.000114540 0.000411605 2 6 0.000251862 0.000019826 -0.000233907 3 6 0.000057399 -0.000108382 -0.000518822 4 6 0.000038332 -0.000082845 -0.000256276 5 6 0.000121143 0.000018986 0.000284693 6 6 0.000315518 0.000152734 0.000652161 7 1 0.000021689 -0.000083834 -0.000075034 8 1 0.000032375 0.000020566 0.000062642 9 1 0.000025842 0.000002867 -0.000038215 10 6 0.000035992 -0.000332169 -0.000746903 11 6 -0.000044811 -0.000129628 -0.000393389 12 1 0.000004521 0.000001627 0.000039272 13 1 0.000018273 0.000016243 0.000101219 14 1 -0.000003850 -0.000010156 -0.000030907 15 16 -0.001380892 0.000101382 0.000153805 16 8 0.000105013 -0.000240808 -0.000725960 17 8 0.000057634 0.000549962 0.001462498 18 1 0.000015809 0.000000703 -0.000111550 19 1 -0.000013915 -0.000011616 -0.000036930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462498 RMS 0.000357714 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 = 0.000000011 at pt 11 Maximum DWI gradient std dev = 0.014218293 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 9.40979 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.927902 -1.091628 -0.248535 2 6 0 1.664058 -1.560790 0.117713 3 6 0 0.629507 -0.650670 0.375872 4 6 0 0.874857 0.735325 0.280008 5 6 0 2.143095 1.195947 -0.087110 6 6 0 3.167280 0.282653 -0.354226 7 1 0 -1.020173 -0.858558 1.748101 8 1 0 3.729329 -1.799944 -0.455681 9 1 0 1.483607 -2.630834 0.198974 10 6 0 -0.743330 -1.100380 0.702412 11 6 0 -0.277119 1.672720 0.513531 12 1 0 2.332443 2.265257 -0.173988 13 1 0 4.152046 0.642193 -0.647931 14 1 0 -0.058066 2.721949 0.229172 15 16 0 -1.897151 -0.272019 -0.474207 16 8 0 -1.357154 1.331357 -0.361272 17 8 0 -3.216465 -0.387126 0.139812 18 1 0 -0.882507 -2.192793 0.623261 19 1 0 -0.632445 1.650291 1.561615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396980 0.000000 3 C 2.422179 1.401878 0.000000 4 C 2.798591 2.433377 1.410804 0.000000 5 C 2.423836 2.805535 2.432138 1.398347 0.000000 6 C 1.398971 2.425012 2.800791 2.421233 1.398003 7 H 4.430370 3.218135 2.155847 2.878698 4.194670 8 H 1.089452 2.156692 3.408989 3.888038 3.409889 9 H 2.157640 1.088191 2.163754 3.421720 3.893716 10 C 3.792403 2.519795 1.481064 2.483298 3.771991 11 C 4.300526 3.792153 2.497811 1.503426 2.538802 12 H 3.410103 3.894928 3.421252 2.161333 1.089414 13 H 2.159671 3.410194 3.889466 3.407302 2.158019 14 H 4.866988 4.617357 3.445117 2.195359 2.697002 15 S 4.899369 3.833211 2.692584 3.044275 4.316057 16 O 4.923949 4.209711 2.901488 2.397575 3.513579 17 O 6.196805 5.019710 3.862212 4.244817 5.593076 18 H 4.061012 2.672079 2.173829 3.432205 4.598093 19 H 4.844670 4.203548 2.879745 2.179825 3.260114 6 7 8 9 10 6 C 0.000000 7 H 4.822542 0.000000 8 H 2.159491 5.319834 0.000000 9 H 3.410160 3.436520 2.482382 0.000000 10 C 4.280437 1.108416 4.672820 2.748633 0.000000 11 C 3.814337 2.912673 5.389841 4.660437 2.818353 12 H 2.158739 4.969174 4.307725 4.983104 4.642841 13 H 1.088712 5.894495 2.485897 4.307032 5.368863 14 H 4.085752 4.006598 5.938088 5.570453 3.912000 15 S 5.096127 2.460035 5.830280 4.176925 1.844428 16 O 4.644387 3.059206 5.973798 4.907418 2.724252 17 O 6.437770 2.762705 7.112997 5.208493 2.634700 18 H 4.846039 1.750543 4.752629 2.443439 1.104084 19 H 4.469764 2.545473 5.915968 4.966135 2.883872 11 12 13 14 15 11 C 0.000000 12 H 2.762896 0.000000 13 H 4.693450 2.483930 0.000000 14 H 1.108930 2.466909 4.777000 0.000000 15 S 2.717009 4.941393 6.120354 3.583409 0.000000 16 O 1.431183 3.810561 5.559532 1.992486 1.695631 17 O 3.608655 6.158246 7.481643 4.432812 1.459747 18 H 3.914170 5.553893 5.916063 4.998970 2.433785 19 H 1.106906 3.490138 5.365604 1.803820 3.072348 16 17 18 19 16 O 0.000000 17 O 2.580951 0.000000 18 H 3.689747 2.990237 0.000000 19 H 2.079523 3.584655 3.963879 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3382063 0.7066690 0.5804220 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2259147400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000256 -0.000177 -0.000174 Rot= 1.000000 -0.000195 0.000117 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770848755884E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.71D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.01D-03 Max=9.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.54D-04 Max=2.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.65D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=5.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.44D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.96D-07 Max=4.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=9.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.28D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.75D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301064 0.000111687 0.000362969 2 6 0.000226216 0.000021185 -0.000237011 3 6 0.000049427 -0.000096949 -0.000478873 4 6 0.000034196 -0.000074451 -0.000219895 5 6 0.000107105 0.000022047 0.000298831 6 6 0.000283001 0.000145180 0.000619210 7 1 0.000020215 -0.000079102 -0.000071929 8 1 0.000028756 0.000018882 0.000054261 9 1 0.000023495 0.000003561 -0.000038909 10 6 0.000030001 -0.000312909 -0.000696607 11 6 -0.000052443 -0.000122051 -0.000377741 12 1 0.000003695 0.000001310 0.000041347 13 1 0.000014956 0.000014840 0.000095885 14 1 -0.000004409 -0.000009687 -0.000029666 15 16 -0.001289330 0.000073757 0.000163843 16 8 0.000124807 -0.000251972 -0.000733769 17 8 0.000100535 0.000542764 0.001389425 18 1 0.000014967 0.000002479 -0.000104454 19 1 -0.000016253 -0.000010569 -0.000036919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389425 RMS 0.000339240 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 = 0.000000018 at pt 39 Maximum DWI gradient std dev = 0.014968850 at pt 95 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 9.67891 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.933583 -1.089529 -0.242343 2 6 0 1.667561 -1.560697 0.113462 3 6 0 0.630181 -0.652362 0.367356 4 6 0 0.874944 0.733950 0.276359 5 6 0 2.145162 1.196676 -0.081565 6 6 0 3.172352 0.285261 -0.343098 7 1 0 -1.017152 -0.874333 1.738630 8 1 0 3.737259 -1.796561 -0.445061 9 1 0 1.487676 -2.631143 0.190671 10 6 0 -0.742403 -1.105901 0.689835 11 6 0 -0.278190 1.670605 0.506710 12 1 0 2.333826 2.266388 -0.164936 13 1 0 4.158908 0.646518 -0.628529 14 1 0 -0.058994 2.719896 0.222721 15 16 0 -1.905187 -0.271549 -0.473538 16 8 0 -1.355180 1.328022 -0.371427 17 8 0 -3.216431 -0.379800 0.159298 18 1 0 -0.879630 -2.197939 0.601039 19 1 0 -0.636307 1.648119 1.553822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396928 0.000000 3 C 2.422500 1.402031 0.000000 4 C 2.798593 2.433142 1.410691 0.000000 5 C 2.423674 2.805218 2.432209 1.398457 0.000000 6 C 1.399003 2.424955 2.801163 2.421391 1.397926 7 H 4.424802 3.212468 2.154849 2.881811 4.195524 8 H 1.089441 2.156670 3.409273 3.888030 3.409746 9 H 2.157480 1.088198 2.163813 3.421495 3.893405 10 C 3.792374 2.519320 1.481107 2.484315 3.772924 11 C 4.300571 3.792348 2.498146 1.503364 2.538368 12 H 3.409968 3.894611 3.421234 2.161353 1.089416 13 H 2.159727 3.410155 3.889831 3.407475 2.158012 14 H 4.866571 4.616969 3.444997 2.195244 2.696496 15 S 4.912864 3.843306 2.698187 3.050000 4.326044 16 O 4.924907 4.209131 2.899893 2.397082 3.514779 17 O 6.203846 5.024938 3.861865 4.241873 5.593744 18 H 4.059613 2.670579 2.173234 3.432189 4.597688 19 H 4.844072 4.204634 2.881650 2.179792 3.258045 6 7 8 9 10 6 C 0.000000 7 H 4.819772 0.000000 8 H 2.159513 5.312573 0.000000 9 H 3.410052 3.428808 2.482198 0.000000 10 C 4.281074 1.108639 4.672512 2.747504 0.000000 11 C 3.814131 2.922397 5.389892 4.660815 2.820996 12 H 2.158641 4.971594 4.307626 4.982794 4.643937 13 H 1.088701 5.891352 2.485978 4.306929 5.369535 14 H 4.085241 4.016781 5.937663 5.570173 3.914328 15 S 5.109643 2.458788 5.844969 4.185734 1.844355 16 O 4.646149 3.068709 5.975063 4.906401 2.725024 17 O 6.442923 2.752396 7.122237 5.215185 2.632396 18 H 4.845228 1.750703 4.750904 2.441353 1.104203 19 H 4.467837 2.557725 5.915186 4.968054 2.888313 11 12 13 14 15 11 C 0.000000 12 H 2.762008 0.000000 13 H 4.693118 2.483912 0.000000 14 H 1.108921 2.466076 4.776423 0.000000 15 S 2.716610 4.950312 6.135154 3.583567 0.000000 16 O 1.431222 3.812077 5.561988 1.992592 1.694569 17 O 3.599739 6.157336 7.487965 4.425104 1.459986 18 H 3.916155 5.553668 5.915204 5.000167 2.432583 19 H 1.106886 3.486843 5.362830 1.803836 3.066817 16 17 18 19 16 O 0.000000 17 O 2.581197 0.000000 18 H 3.688393 2.993561 0.000000 19 H 2.079861 3.565696 3.969781 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3452706 0.7051316 0.5791581 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1912121714 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000233 -0.000172 -0.000182 Rot= 1.000000 -0.000202 0.000116 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772576501046E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.25D-02 Max=9.33D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.68D-03 Max=8.07D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.00D-03 Max=9.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.52D-04 Max=2.50D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.53D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=6.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.46D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=3.99D-07 Max=4.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.00D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.27D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=5.72D-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 0.000265708 0.000108662 0.000321207 2 6 0.000204178 0.000022174 -0.000237279 3 6 0.000042450 -0.000087225 -0.000442901 4 6 0.000029814 -0.000067386 -0.000189722 5 6 0.000093488 0.000023788 0.000306983 6 6 0.000253668 0.000137439 0.000587606 7 1 0.000018953 -0.000074726 -0.000069052 8 1 0.000025617 0.000017451 0.000047158 9 1 0.000021527 0.000004220 -0.000039101 10 6 0.000024760 -0.000295447 -0.000650186 11 6 -0.000058370 -0.000114985 -0.000362883 12 1 0.000002786 0.000000866 0.000042585 13 1 0.000011949 0.000013486 0.000090838 14 1 -0.000004850 -0.000009286 -0.000028645 15 16 -0.001203015 0.000050773 0.000172742 16 8 0.000136963 -0.000259438 -0.000730159 17 8 0.000138010 0.000535064 0.001315479 18 1 0.000014168 0.000004086 -0.000097882 19 1 -0.000017804 -0.000009514 -0.000036788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315479 RMS 0.000321607 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 = 0.000000020 at pt 39 Maximum DWI gradient std dev = 0.015775464 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 9.94805 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.938923 -1.087405 -0.236553 2 6 0 1.670861 -1.560562 0.108990 3 6 0 0.630789 -0.654003 0.359030 4 6 0 0.874963 0.732621 0.273035 5 6 0 2.147112 1.197447 -0.075613 6 6 0 3.177151 0.287894 -0.331957 7 1 0 -1.014223 -0.890079 1.729205 8 1 0 3.744695 -1.793165 -0.435286 9 1 0 1.491521 -2.631406 0.181923 10 6 0 -0.741519 -1.111401 0.677436 11 6 0 -0.279412 1.668519 0.499807 12 1 0 2.335135 2.267561 -0.155200 13 1 0 4.165417 0.650855 -0.609146 14 1 0 -0.060055 2.717845 0.216123 15 16 0 -1.913045 -0.271214 -0.472787 16 8 0 -1.352973 1.324434 -0.382033 17 8 0 -3.215918 -0.372189 0.178818 18 1 0 -0.876768 -2.202975 0.579003 19 1 0 -0.640695 1.646092 1.545805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396874 0.000000 3 C 2.422816 1.402184 0.000000 4 C 2.798589 2.432910 1.410582 0.000000 5 C 2.423513 2.804908 2.432286 1.398564 0.000000 6 C 1.399036 2.424898 2.801533 2.421542 1.397848 7 H 4.419333 3.206918 2.153875 2.884894 4.196328 8 H 1.089431 2.156647 3.409551 3.888016 3.409603 9 H 2.157321 1.088204 2.163873 3.421275 3.893101 10 C 3.792308 2.518820 1.481157 2.485352 3.773864 11 C 4.300584 3.792529 2.498479 1.503301 2.537920 12 H 3.409835 3.894301 3.421222 2.161371 1.089417 13 H 2.159782 3.410116 3.890194 3.407641 2.158003 14 H 4.866077 4.616526 3.444858 2.195134 2.695980 15 S 4.925806 3.852956 2.703616 3.055638 4.335849 16 O 4.925292 4.208073 2.898051 2.396467 3.515766 17 O 6.210163 5.029683 3.861224 4.238489 5.593799 18 H 4.058217 2.669086 2.172655 3.432186 4.597308 19 H 4.843807 4.205991 2.883668 2.179815 3.256094 6 7 8 9 10 6 C 0.000000 7 H 4.817014 0.000000 8 H 2.159534 5.305458 0.000000 9 H 3.409945 3.421265 2.482013 0.000000 10 C 4.281690 1.108860 4.672158 2.746345 0.000000 11 C 3.813894 2.932199 5.389907 4.661181 2.823660 12 H 2.158545 4.973919 4.307528 4.982490 4.645047 13 H 1.088690 5.888211 2.486054 4.306825 5.370182 14 H 4.084673 4.027029 5.937143 5.569833 3.916673 15 S 5.122746 2.457569 5.858989 4.194069 1.844289 16 O 4.647466 3.078335 5.975657 4.904881 2.725737 17 O 6.447319 2.742147 7.130668 5.221499 2.630153 18 H 4.844433 1.750873 4.749173 2.439266 1.104316 19 H 4.466166 2.570081 5.914800 4.970262 2.892749 11 12 13 14 15 11 C 0.000000 12 H 2.761112 0.000000 13 H 4.692753 2.483896 0.000000 14 H 1.108908 2.465273 4.775787 0.000000 15 S 2.716111 4.959160 6.149513 3.583663 0.000000 16 O 1.431282 3.813539 5.563984 1.992742 1.693520 17 O 3.590347 6.155813 7.493438 4.416918 1.460227 18 H 3.918108 5.553473 5.914361 5.001316 2.431426 19 H 1.106861 3.483563 5.360320 1.803843 3.060989 16 17 18 19 16 O 0.000000 17 O 2.581404 0.000000 18 H 3.686865 2.997256 0.000000 19 H 2.080232 3.545967 3.975644 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3520282 0.7036994 0.5779992 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1619666777 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000212 -0.000168 -0.000190 Rot= 1.000000 -0.000208 0.000114 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774213702002E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.65D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.95D-04 Max=9.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.50D-04 Max=2.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.32D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.58D-06 Max=6.29D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.45D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.00D-07 Max=4.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.99D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.26D-08 Max=2.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.55D-09 Max=5.69D-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 0.000235098 0.000105305 0.000285638 2 6 0.000185241 0.000022860 -0.000234859 3 6 0.000036360 -0.000078880 -0.000410381 4 6 0.000025430 -0.000061416 -0.000164977 5 6 0.000080484 0.000024346 0.000309769 6 6 0.000227140 0.000129520 0.000557069 7 1 0.000017872 -0.000070673 -0.000066456 8 1 0.000022866 0.000016219 0.000041195 9 1 0.000019868 0.000004829 -0.000038819 10 6 0.000020128 -0.000279403 -0.000607392 11 6 -0.000062587 -0.000108247 -0.000348523 12 1 0.000001839 0.000000332 0.000043069 13 1 0.000009207 0.000012167 0.000086021 14 1 -0.000005162 -0.000008922 -0.000027784 15 16 -0.001121699 0.000032433 0.000180412 16 8 0.000142614 -0.000263186 -0.000716782 17 8 0.000170566 0.000525549 0.001241073 18 1 0.000013403 0.000005622 -0.000091803 19 1 -0.000018669 -0.000008454 -0.000036470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241073 RMS 0.000304568 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 = 0.000000020 at pt 41 Maximum DWI gradient std dev = 0.016663993 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.21719 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.943964 -1.085259 -0.231103 2 6 0 1.673988 -1.560390 0.104335 3 6 0 0.631335 -0.655602 0.350868 4 6 0 0.874909 0.731328 0.269976 5 6 0 2.148935 1.198245 -0.069321 6 6 0 3.181693 0.290542 -0.320805 7 1 0 -1.011366 -0.905828 1.719808 8 1 0 3.751706 -1.789758 -0.426229 9 1 0 1.495186 -2.631624 0.172804 10 6 0 -0.740673 -1.116895 0.665183 11 6 0 -0.280768 1.666464 0.492815 12 1 0 2.336344 2.268759 -0.144893 13 1 0 4.171595 0.655191 -0.589774 14 1 0 -0.061234 2.715792 0.209345 15 16 0 -1.920729 -0.270994 -0.471957 16 8 0 -1.350601 1.320624 -0.392984 17 8 0 -3.214937 -0.364310 0.198333 18 1 0 -0.873920 -2.207909 0.557102 19 1 0 -0.645504 1.644230 1.537589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396820 0.000000 3 C 2.423127 1.402336 0.000000 4 C 2.798581 2.432680 1.410477 0.000000 5 C 2.423352 2.804604 2.432369 1.398670 0.000000 6 C 1.399067 2.424843 2.801902 2.421687 1.397769 7 H 4.413942 3.201458 2.152923 2.887962 4.197095 8 H 1.089422 2.156622 3.409825 3.887999 3.409460 9 H 2.157161 1.088210 2.163934 3.421057 3.892803 10 C 3.792213 2.518298 1.481213 2.486407 3.774812 11 C 4.300574 3.792700 2.498814 1.503239 2.537456 12 H 3.409702 3.893997 3.421216 2.161389 1.089418 13 H 2.159836 3.410077 3.890556 3.407801 2.157993 14 H 4.865510 4.616032 3.444703 2.195025 2.695449 15 S 4.938246 3.862208 2.708874 3.061161 4.345452 16 O 4.925217 4.206626 2.896007 2.395763 3.516602 17 O 6.215806 5.033988 3.860301 4.234666 5.593240 18 H 4.056827 2.667605 2.172092 3.432194 4.596950 19 H 4.843827 4.207594 2.885802 2.179883 3.254221 6 7 8 9 10 6 C 0.000000 7 H 4.814264 0.000000 8 H 2.159554 5.298459 0.000000 9 H 3.409840 3.413854 2.481827 0.000000 10 C 4.282289 1.109079 4.671766 2.745161 0.000000 11 C 3.813630 2.942103 5.389894 4.661543 2.826359 12 H 2.158449 4.976170 4.307430 4.982191 4.646171 13 H 1.088678 5.885069 2.486127 4.306721 5.370808 14 H 4.084050 4.037373 5.936534 5.569437 3.919045 15 S 5.135453 2.456377 5.872415 4.201996 1.844226 16 O 4.648437 3.088050 5.975710 4.902946 2.726394 17 O 6.450985 2.732005 7.138354 5.227487 2.627987 18 H 4.843652 1.751054 4.747442 2.437187 1.104422 19 H 4.464699 2.582606 5.914753 4.972738 2.897233 11 12 13 14 15 11 C 0.000000 12 H 2.760201 0.000000 13 H 4.692357 2.483881 0.000000 14 H 1.108891 2.464488 4.775092 0.000000 15 S 2.715511 4.967896 6.163450 3.583683 0.000000 16 O 1.431359 3.814980 5.565625 1.992928 1.692492 17 O 3.580517 6.153663 7.498090 4.408286 1.460469 18 H 3.920042 5.553300 5.913534 5.002422 2.430311 19 H 1.106832 3.480259 5.358014 1.803843 3.054923 16 17 18 19 16 O 0.000000 17 O 2.581551 0.000000 18 H 3.685164 3.001322 0.000000 19 H 2.080623 3.525595 3.981520 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3584867 0.7023642 0.5769367 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1376190091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000194 -0.000164 -0.000198 Rot= 1.000000 -0.000213 0.000113 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775763308751E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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=1.25D-02 Max=9.32D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.62D-03 Max=7.98D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.86D-04 Max=9.46D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=2.39D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.54D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.55D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=6.46D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.51D-06 Max=1.47D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=4.01D-07 Max=4.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.97D-08 Max=1.03D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.25D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.53D-09 Max=5.66D-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 0.000208466 0.000101563 0.000255518 2 6 0.000168895 0.000023295 -0.000229965 3 6 0.000031066 -0.000071678 -0.000380810 4 6 0.000021254 -0.000056290 -0.000144901 5 6 0.000068176 0.000023890 0.000307836 6 6 0.000203100 0.000121414 0.000527344 7 1 0.000016942 -0.000066898 -0.000064166 8 1 0.000020429 0.000015134 0.000036230 9 1 0.000018461 0.000005378 -0.000038105 10 6 0.000015993 -0.000264447 -0.000567850 11 6 -0.000065151 -0.000101706 -0.000334397 12 1 0.000000890 -0.000000257 0.000042884 13 1 0.000006688 0.000010873 0.000081383 14 1 -0.000005343 -0.000008575 -0.000027029 15 16 -0.001044994 0.000018424 0.000186863 16 8 0.000142808 -0.000263348 -0.000695215 17 8 0.000198607 0.000513467 0.001166463 18 1 0.000012667 0.000007161 -0.000086158 19 1 -0.000018953 -0.000007399 -0.000035925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166463 RMS 0.000287926 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 = 0.000000018 at pt 43 Maximum DWI gradient std dev = 0.017661192 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 10.48633 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.948744 -1.083098 -0.225932 2 6 0 1.676969 -1.560186 0.099532 3 6 0 0.631823 -0.657170 0.342840 4 6 0 0.874776 0.730058 0.267126 5 6 0 2.150624 1.199058 -0.062752 6 6 0 3.185996 0.293194 -0.309639 7 1 0 -1.008566 -0.921618 1.710412 8 1 0 3.758355 -1.786342 -0.417760 9 1 0 1.498708 -2.631802 0.163383 10 6 0 -0.739862 -1.122392 0.653044 11 6 0 -0.282238 1.664441 0.485731 12 1 0 2.337434 2.269965 -0.134115 13 1 0 4.177463 0.659517 -0.570404 14 1 0 -0.062509 2.713733 0.202357 15 16 0 -1.928249 -0.270867 -0.471049 16 8 0 -1.348129 1.316623 -0.404183 17 8 0 -3.213500 -0.356182 0.217813 18 1 0 -0.871085 -2.212751 0.535275 19 1 0 -0.650634 1.642549 1.529194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396765 0.000000 3 C 2.423436 1.402486 0.000000 4 C 2.798569 2.432452 1.410376 0.000000 5 C 2.423192 2.804302 2.432456 1.398774 0.000000 6 C 1.399098 2.424789 2.802271 2.421827 1.397690 7 H 4.408606 3.196060 2.151990 2.891035 4.197840 8 H 1.089413 2.156596 3.410095 3.887978 3.409317 9 H 2.157001 1.088216 2.163993 3.420842 3.892508 10 C 3.792092 2.517759 1.481275 2.487481 3.775765 11 C 4.300545 3.792870 2.499160 1.503177 2.536974 12 H 3.409570 3.893696 3.421216 2.161406 1.089419 13 H 2.159889 3.410039 3.890918 3.407957 2.157982 14 H 4.864875 4.615490 3.444535 2.194918 2.694900 15 S 4.950239 3.871111 2.713966 3.066546 4.354836 16 O 4.924790 4.204876 2.893805 2.394999 3.517339 17 O 6.220817 5.037886 3.859110 4.230408 5.592076 18 H 4.055447 2.666138 2.171542 3.432210 4.596608 19 H 4.844084 4.209416 2.888051 2.179984 3.252388 6 7 8 9 10 6 C 0.000000 7 H 4.811520 0.000000 8 H 2.159573 5.291541 0.000000 9 H 3.409735 3.406531 2.481640 0.000000 10 C 4.282873 1.109296 4.671339 2.743954 0.000000 11 C 3.813343 2.952134 5.389861 4.661907 2.829108 12 H 2.158354 4.978373 4.307331 4.981896 4.647307 13 H 1.088668 5.881922 2.486198 4.306617 5.371416 14 H 4.083373 4.047843 5.935843 5.568991 3.921452 15 S 5.147788 2.455211 5.885319 4.209579 1.844165 16 O 4.649154 3.097827 5.975346 4.900681 2.726997 17 O 6.453948 2.722003 7.145354 5.233193 2.625907 18 H 4.842887 1.751249 4.745716 2.435124 1.104523 19 H 4.463385 2.595363 5.914991 4.975459 2.901810 11 12 13 14 15 11 C 0.000000 12 H 2.759267 0.000000 13 H 4.691932 2.483867 0.000000 14 H 1.108872 2.463711 4.774340 0.000000 15 S 2.714810 4.976485 6.176990 3.583616 0.000000 16 O 1.431449 3.816435 5.567008 1.993145 1.691489 17 O 3.570293 6.150884 7.501950 4.399246 1.460712 18 H 3.921965 5.553146 5.912723 5.003487 2.429238 19 H 1.106802 3.476896 5.355855 1.803836 3.048678 16 17 18 19 16 O 0.000000 17 O 2.581621 0.000000 18 H 3.683291 3.005750 0.000000 19 H 2.081027 3.504701 3.987457 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3646528 0.7011180 0.5759621 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1176126726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000179 -0.000161 -0.000205 Rot= 1.000000 -0.000217 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777227168313E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-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=1.25D-02 Max=9.31D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.59D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.78D-04 Max=9.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.45D-04 Max=2.37D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.37D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.54D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.52D-06 Max=1.49D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.01D-07 Max=4.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.94D-08 Max=1.04D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.24D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.52D-09 Max=5.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000185121 0.000097389 0.000230104 2 6 0.000154718 0.000023516 -0.000222871 3 6 0.000026471 -0.000065386 -0.000353703 4 6 0.000017439 -0.000051820 -0.000128763 5 6 0.000056635 0.000022590 0.000301808 6 6 0.000181244 0.000113167 0.000498206 7 1 0.000016141 -0.000063354 -0.000062188 8 1 0.000018243 0.000014156 0.000032120 9 1 0.000017257 0.000005858 -0.000037006 10 6 0.000012256 -0.000250293 -0.000531114 11 6 -0.000066178 -0.000095273 -0.000320261 12 1 -0.000000036 -0.000000870 0.000042115 13 1 0.000004357 0.000009598 0.000076883 14 1 -0.000005398 -0.000008229 -0.000026326 15 16 -0.000972462 0.000008275 0.000192149 16 8 0.000138546 -0.000260158 -0.000666959 17 8 0.000222445 0.000498437 0.001091818 18 1 0.000011954 0.000008759 -0.000080880 19 1 -0.000018753 -0.000006360 -0.000035132 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091818 RMS 0.000271540 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 = 0.000000021 at pt 45 Maximum DWI gradient std dev = 0.018797414 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 10.75549 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953301 -1.080928 -0.220978 2 6 0 1.679829 -1.559956 0.094615 3 6 0 0.632257 -0.658714 0.334918 4 6 0 0.874561 0.728804 0.264431 5 6 0 2.152177 1.199872 -0.055963 6 6 0 3.190079 0.295841 -0.298456 7 1 0 -1.005808 -0.937489 1.700988 8 1 0 3.764700 -1.782922 -0.409756 9 1 0 1.502124 -2.631941 0.153728 10 6 0 -0.739082 -1.127905 0.640981 11 6 0 -0.283804 1.662452 0.478548 12 1 0 2.338390 2.271166 -0.122964 13 1 0 4.183040 0.663823 -0.551023 14 1 0 -0.063861 2.711668 0.195135 15 16 0 -1.935614 -0.270813 -0.470063 16 8 0 -1.345613 1.312465 -0.415544 17 8 0 -3.211617 -0.347835 0.237240 18 1 0 -0.868263 -2.217507 0.513454 19 1 0 -0.655994 1.641064 1.520642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396710 0.000000 3 C 2.423743 1.402637 0.000000 4 C 2.798555 2.432224 1.410279 0.000000 5 C 2.423030 2.804003 2.432547 1.398877 0.000000 6 C 1.399128 2.424735 2.802640 2.421966 1.397610 7 H 4.403302 3.190696 2.151073 2.894135 4.198577 8 H 1.089404 2.156570 3.410364 3.887955 3.409172 9 H 2.156841 1.088222 2.164053 3.420629 3.892214 10 C 3.791948 2.517203 1.481345 2.488574 3.776725 11 C 4.300502 3.793042 2.499522 1.503115 2.536471 12 H 3.409436 3.893396 3.421219 2.161423 1.089420 13 H 2.159940 3.410001 3.891280 3.408111 2.157971 14 H 4.864175 4.614903 3.444356 2.194809 2.694328 15 S 4.961836 3.879713 2.718901 3.071775 4.363992 16 O 4.924109 4.202899 2.891489 2.394202 3.518027 17 O 6.225239 5.041410 3.857661 4.225724 5.590318 18 H 4.054078 2.664689 2.171007 3.432229 4.596277 19 H 4.844532 4.211431 2.890417 2.180112 3.250563 6 7 8 9 10 6 C 0.000000 7 H 4.808777 0.000000 8 H 2.159591 5.284670 0.000000 9 H 3.409630 3.399250 2.481452 0.000000 10 C 4.283444 1.109512 4.670883 2.742725 0.000000 11 C 3.813033 2.962321 5.389812 4.662281 2.831917 12 H 2.158258 4.980554 4.307230 4.981602 4.648454 13 H 1.088657 5.878766 2.486267 4.306512 5.372006 14 H 4.082643 4.058473 5.935075 5.568499 3.923904 15 S 5.159774 2.454070 5.897770 4.216881 1.844102 16 O 4.649703 3.107647 5.974676 4.898165 2.727551 17 O 6.456237 2.712166 7.151719 5.238651 2.623918 18 H 4.842133 1.751457 4.743999 2.433082 1.104619 19 H 4.462177 2.608415 5.915459 4.978404 2.906527 11 12 13 14 15 11 C 0.000000 12 H 2.758305 0.000000 13 H 4.691479 2.483852 0.000000 14 H 1.108851 2.462933 4.773531 0.000000 15 S 2.714010 4.984901 6.190156 3.583453 0.000000 16 O 1.431548 3.817930 5.568223 1.993385 1.690515 17 O 3.559716 6.147478 7.505049 4.389840 1.460956 18 H 3.923888 5.553002 5.911923 5.004513 2.428201 19 H 1.106772 3.473443 5.353789 1.803825 3.042303 16 17 18 19 16 O 0.000000 17 O 2.581607 0.000000 18 H 3.681250 3.010528 0.000000 19 H 2.081434 3.483396 3.993502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3705325 0.6999530 0.5750670 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1014122944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000166 -0.000159 -0.000213 Rot= 1.000000 -0.000220 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778606343487E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.30D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.55D-03 Max=7.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.70D-04 Max=9.40D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.43D-04 Max=2.35D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.57D-05 Max=1.39D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.64D-06 Max=6.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.01D-07 Max=4.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.90D-08 Max=1.05D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.22D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.51D-09 Max=5.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000164487 0.000092787 0.000208652 2 6 0.000142313 0.000023559 -0.000213855 3 6 0.000022491 -0.000059823 -0.000328615 4 6 0.000014100 -0.000047834 -0.000115860 5 6 0.000045890 0.000020625 0.000292290 6 6 0.000161307 0.000104814 0.000469473 7 1 0.000015449 -0.000059989 -0.000060514 8 1 0.000016258 0.000013248 0.000028731 9 1 0.000016213 0.000006267 -0.000035574 10 6 0.000008830 -0.000236701 -0.000496731 11 6 -0.000065833 -0.000088897 -0.000305919 12 1 -0.000000922 -0.000001486 0.000040841 13 1 0.000002186 0.000008342 0.000072480 14 1 -0.000005340 -0.000007879 -0.000025628 15 16 -0.000903662 0.000001441 0.000196339 16 8 0.000130778 -0.000253921 -0.000633395 17 8 0.000242351 0.000480342 0.001017271 18 1 0.000011263 0.000010454 -0.000075895 19 1 -0.000018160 -0.000005349 -0.000034090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017271 RMS 0.000255315 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 = 0.000000023 at pt 17 Maximum DWI gradient std dev = 0.020106806 at pt 95 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 11.02464 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957665 -1.078753 -0.216183 2 6 0 1.682589 -1.559703 0.089616 3 6 0 0.632642 -0.660240 0.327075 4 6 0 0.874264 0.727558 0.261840 5 6 0 2.153591 1.200677 -0.049005 6 6 0 3.193956 0.298475 -0.287251 7 1 0 -1.003077 -0.953482 1.691505 8 1 0 3.770791 -1.779500 -0.402099 9 1 0 1.505461 -2.632045 0.143901 10 6 0 -0.738329 -1.133442 0.628953 11 6 0 -0.285446 1.660502 0.471262 12 1 0 2.339199 2.272347 -0.111527 13 1 0 4.188348 0.668097 -0.531617 14 1 0 -0.065272 2.709594 0.187659 15 16 0 -1.942835 -0.270811 -0.469000 16 8 0 -1.343104 1.308182 -0.426995 17 8 0 -3.209297 -0.339297 0.256600 18 1 0 -0.865450 -2.222180 0.491569 19 1 0 -0.661503 1.639786 1.511951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396655 0.000000 3 C 2.424050 1.402786 0.000000 4 C 2.798540 2.431997 1.410184 0.000000 5 C 2.422867 2.803703 2.432639 1.398980 0.000000 6 C 1.399157 2.424682 2.803009 2.422104 1.397530 7 H 4.398004 3.185334 2.150171 2.897282 4.199324 8 H 1.089396 2.156543 3.410632 3.887933 3.409026 9 H 2.156681 1.088228 2.164112 3.420417 3.891920 10 C 3.791783 2.516630 1.481422 2.489688 3.777689 11 C 4.300450 3.793222 2.499904 1.503053 2.535946 12 H 3.409300 3.893097 3.421225 2.161438 1.089421 13 H 2.159991 3.409963 3.891642 3.408264 2.157959 14 H 4.863416 4.614274 3.444170 2.194698 2.693732 15 S 4.973087 3.888058 2.723688 3.076835 4.372915 16 O 4.923263 4.200770 2.889097 2.393395 3.518709 17 O 6.229105 5.044584 3.855965 4.220625 5.587977 18 H 4.052722 2.663259 2.170483 3.432249 4.595952 19 H 4.845129 4.213612 2.892898 2.180256 3.248716 6 7 8 9 10 6 C 0.000000 7 H 4.806033 0.000000 8 H 2.159608 5.277811 0.000000 9 H 3.409524 3.391964 2.481263 0.000000 10 C 4.284003 1.109726 4.670398 2.741475 0.000000 11 C 3.812703 2.972691 5.389752 4.662668 2.834800 12 H 2.158162 4.982741 4.307128 4.981308 4.649612 13 H 1.088646 5.875600 2.486335 4.306407 5.372579 14 H 4.081863 4.069294 5.934236 5.567965 3.926407 15 S 5.171435 2.452950 5.909834 4.223958 1.844036 16 O 4.650156 3.117496 5.973802 4.895471 2.728059 17 O 6.457877 2.702514 7.157492 5.243887 2.622022 18 H 4.841388 1.751680 4.742292 2.431067 1.104710 19 H 4.461032 2.621821 5.916107 4.981549 2.911422 11 12 13 14 15 11 C 0.000000 12 H 2.757311 0.000000 13 H 4.690998 2.483837 0.000000 14 H 1.108830 2.462149 4.772666 0.000000 15 S 2.713116 4.993121 6.202973 3.583191 0.000000 16 O 1.431655 3.819489 5.569346 1.993643 1.689574 17 O 3.548828 6.143453 7.507415 4.380112 1.461202 18 H 3.925816 5.552862 5.911132 5.005501 2.427198 19 H 1.106743 3.469874 5.351766 1.803810 3.035845 16 17 18 19 16 O 0.000000 17 O 2.581504 0.000000 18 H 3.679044 3.015639 0.000000 19 H 2.081839 3.461781 3.999694 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3761300 0.6988624 0.5742438 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0885176267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000156 -0.000157 -0.000221 Rot= 1.000000 -0.000222 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779901388395E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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=1.25D-02 Max=9.29D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.52D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.62D-04 Max=9.37D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.41D-04 Max=2.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.39D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.72D-06 Max=6.96D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=4.00D-07 Max=4.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=9.86D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.21D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.49D-09 Max=5.56D-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 0.000146032 0.000087761 0.000190481 2 6 0.000131378 0.000023444 -0.000203206 3 6 0.000019036 -0.000054810 -0.000305135 4 6 0.000011278 -0.000044205 -0.000105544 5 6 0.000035990 0.000018152 0.000279853 6 6 0.000143052 0.000096432 0.000440968 7 1 0.000014846 -0.000056755 -0.000059129 8 1 0.000014435 0.000012383 0.000025929 9 1 0.000015291 0.000006604 -0.000033861 10 6 0.000005667 -0.000223474 -0.000464241 11 6 -0.000064282 -0.000082554 -0.000291211 12 1 -0.000001748 -0.000002082 0.000039157 13 1 0.000000153 0.000007104 0.000068143 14 1 -0.000005183 -0.000007521 -0.000024895 15 16 -0.000838156 -0.000002640 0.000199458 16 8 0.000120373 -0.000244991 -0.000595791 17 8 0.000258509 0.000459255 0.000942968 18 1 0.000010588 0.000012277 -0.000071131 19 1 -0.000017260 -0.000004381 -0.000032811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942968 RMS 0.000239197 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 = 0.000000027 at pt 15 Maximum DWI gradient std dev = 0.021625348 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.29380 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961865 -1.076580 -0.211494 2 6 0 1.685270 -1.559432 0.084563 3 6 0 0.632982 -0.661755 0.319285 4 6 0 0.873883 0.726312 0.259309 5 6 0 2.154866 1.201463 -0.041925 6 6 0 3.197643 0.301086 -0.276020 7 1 0 -1.000362 -0.969637 1.681929 8 1 0 3.776669 -1.776081 -0.394682 9 1 0 1.508747 -2.632117 0.133957 10 6 0 -0.737601 -1.139011 0.616924 11 6 0 -0.287150 1.658591 0.463869 12 1 0 2.339854 2.273499 -0.099882 13 1 0 4.193400 0.672332 -0.512176 14 1 0 -0.066721 2.707513 0.179914 15 16 0 -1.949925 -0.270843 -0.467861 16 8 0 -1.340645 1.303802 -0.438474 17 8 0 -3.206549 -0.330599 0.275885 18 1 0 -0.862647 -2.226772 0.469550 19 1 0 -0.667089 1.638722 1.503136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396600 0.000000 3 C 2.424356 1.402935 0.000000 4 C 2.798526 2.431771 1.410092 0.000000 5 C 2.422701 2.803402 2.432732 1.399082 0.000000 6 C 1.399184 2.424627 2.803379 2.422242 1.397449 7 H 4.392691 3.179946 2.149279 2.900497 4.200097 8 H 1.089388 2.156516 3.410900 3.887910 3.408879 9 H 2.156521 1.088234 2.164171 3.420206 3.891624 10 C 3.791599 2.516042 1.481506 2.490823 3.778660 11 C 4.300393 3.793414 2.500311 1.502992 2.535397 12 H 3.409162 3.892796 3.421232 2.161453 1.089422 13 H 2.160042 3.409924 3.892004 3.408416 2.157948 14 H 4.862601 4.613608 3.443976 2.194583 2.693111 15 S 4.984036 3.896188 2.728337 3.081718 4.381600 16 O 4.922330 4.198552 2.886662 2.392599 3.519421 17 O 6.232444 5.047428 3.854030 4.215122 5.585068 18 H 4.051377 2.661849 2.169969 3.432265 4.595627 19 H 4.845836 4.215937 2.895493 2.180410 3.246820 6 7 8 9 10 6 C 0.000000 7 H 4.803284 0.000000 8 H 2.159624 5.270929 0.000000 9 H 3.409417 3.384625 2.481074 0.000000 10 C 4.284550 1.109939 4.669886 2.740200 0.000000 11 C 3.812354 2.983274 5.389686 4.663075 2.837765 12 H 2.158065 4.984960 4.307023 4.981013 4.650781 13 H 1.088635 5.872421 2.486403 4.306301 5.373137 14 H 4.081034 4.080338 5.933331 5.567392 3.928970 15 S 5.182795 2.451852 5.921569 4.230864 1.843965 16 O 4.650579 3.127367 5.972814 4.892665 2.728529 17 O 6.458893 2.693063 7.162710 5.248918 2.620218 18 H 4.840650 1.751918 4.740598 2.429081 1.104798 19 H 4.459912 2.635635 5.916889 4.984874 2.916530 11 12 13 14 15 11 C 0.000000 12 H 2.756280 0.000000 13 H 4.690491 2.483819 0.000000 14 H 1.108808 2.461352 4.771748 0.000000 15 S 2.712132 5.001129 6.215464 3.582830 0.000000 16 O 1.431765 3.821129 5.570444 1.993913 1.688666 17 O 3.537670 6.138820 7.509072 4.370109 1.461449 18 H 3.927757 5.552720 5.910347 5.006451 2.426225 19 H 1.106717 3.466166 5.349742 1.803793 3.029346 16 17 18 19 16 O 0.000000 17 O 2.581313 0.000000 18 H 3.676676 3.021068 0.000000 19 H 2.082234 3.439946 4.006068 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3814475 0.6978399 0.5734855 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0784706882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000147 -0.000156 -0.000228 Rot= 1.000000 -0.000224 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.781112571949E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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=1.25D-02 Max=9.28D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.49D-03 Max=7.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.53D-04 Max=9.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.38D-04 Max=2.30D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.34D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=7.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.55D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.99D-07 Max=4.33D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.81D-08 Max=1.06D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.19D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.47D-09 Max=5.52D-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 0.000129363 0.000082361 0.000174929 2 6 0.000121585 0.000023202 -0.000191222 3 6 0.000016037 -0.000050236 -0.000282912 4 6 0.000009042 -0.000040806 -0.000097224 5 6 0.000026908 0.000015326 0.000265061 6 6 0.000126281 0.000088061 0.000412566 7 1 0.000014315 -0.000053607 -0.000058012 8 1 0.000012737 0.000011544 0.000023608 9 1 0.000014463 0.000006869 -0.000031912 10 6 0.000002717 -0.000210462 -0.000433208 11 6 -0.000061722 -0.000076239 -0.000276023 12 1 -0.000002504 -0.000002645 0.000037126 13 1 -0.000001754 0.000005889 0.000063847 14 1 -0.000004943 -0.000007154 -0.000024094 15 16 -0.000775543 -0.000004500 0.000201511 16 8 0.000108143 -0.000233761 -0.000555267 17 8 0.000271077 0.000435379 0.000869066 18 1 0.000009930 0.000014244 -0.000066519 19 1 -0.000016132 -0.000003465 -0.000031319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869066 RMS 0.000223164 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 = 0.000000028 at pt 15 Maximum DWI gradient std dev = 0.023399301 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.56295 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.965924 -1.074414 -0.206863 2 6 0 1.687888 -1.559146 0.079484 3 6 0 0.633282 -0.663261 0.311527 4 6 0 0.873419 0.725063 0.256801 5 6 0 2.156002 1.202224 -0.034766 6 6 0 3.201151 0.303667 -0.264758 7 1 0 -0.997655 -0.985992 1.672227 8 1 0 3.782372 -1.772671 -0.387407 9 1 0 1.512002 -2.632158 0.123951 10 6 0 -0.736894 -1.144619 0.604857 11 6 0 -0.288900 1.656725 0.456368 12 1 0 2.340347 2.274612 -0.088100 13 1 0 4.198213 0.676518 -0.492690 14 1 0 -0.068191 2.705424 0.171889 15 16 0 -1.956894 -0.270892 -0.466645 16 8 0 -1.338273 1.299357 -0.449929 17 8 0 -3.203378 -0.321775 0.295091 18 1 0 -0.859851 -2.231280 0.447331 19 1 0 -0.672689 1.637880 1.494214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396544 0.000000 3 C 2.424663 1.403085 0.000000 4 C 2.798513 2.431546 1.410002 0.000000 5 C 2.422534 2.803097 2.432824 1.399183 0.000000 6 C 1.399210 2.424570 2.803749 2.422382 1.397368 7 H 4.387340 3.174503 2.148398 2.903800 4.200912 8 H 1.089380 2.156489 3.411168 3.887890 3.408730 9 H 2.156361 1.088240 2.164229 3.419996 3.891325 10 C 3.791395 2.515436 1.481597 2.491980 3.779635 11 C 4.300334 3.793621 2.500747 1.502932 2.534824 12 H 3.409021 3.892492 3.421239 2.161467 1.089424 13 H 2.160092 3.409885 3.892366 3.408570 2.157936 14 H 4.861736 4.612907 3.443777 2.194463 2.692462 15 S 4.994723 3.904137 2.732858 3.086417 4.390046 16 O 4.921379 4.196304 2.884218 2.391832 3.520193 17 O 6.235279 5.049956 3.851862 4.209229 5.581608 18 H 4.050045 2.660460 2.169463 3.432272 4.595295 19 H 4.846618 4.218384 2.898200 2.180568 3.244853 6 7 8 9 10 6 C 0.000000 7 H 4.800531 0.000000 8 H 2.159639 5.263992 0.000000 9 H 3.409309 3.377188 2.480884 0.000000 10 C 4.285086 1.110151 4.669348 2.738901 0.000000 11 C 3.811987 2.994093 5.389617 4.663504 2.840823 12 H 2.157966 4.987238 4.306916 4.980714 4.651962 13 H 1.088625 5.869229 2.486471 4.306195 5.373680 14 H 4.080159 4.091633 5.932368 5.566784 3.931597 15 S 5.193871 2.450772 5.933026 4.237643 1.843886 16 O 4.651028 3.137257 5.971790 4.889807 2.728965 17 O 6.459304 2.683823 7.167399 5.253758 2.618505 18 H 4.839914 1.752171 4.738918 2.427132 1.104882 19 H 4.458783 2.649905 5.917764 4.988359 2.921880 11 12 13 14 15 11 C 0.000000 12 H 2.755208 0.000000 13 H 4.689958 2.483800 0.000000 14 H 1.108788 2.460539 4.770779 0.000000 15 S 2.711063 5.008909 6.227648 3.582370 0.000000 16 O 1.431876 3.822864 5.571574 1.994189 1.687795 17 O 3.526281 6.133593 7.510043 4.359875 1.461696 18 H 3.929713 5.552569 5.909564 5.007358 2.425279 19 H 1.106694 3.462302 5.347681 1.803776 3.022840 16 17 18 19 16 O 0.000000 17 O 2.581035 0.000000 18 H 3.674147 3.026798 0.000000 19 H 2.082616 3.417972 4.012654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3864856 0.6968803 0.5727858 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0708595712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000140 -0.000156 -0.000236 Rot= 1.000000 -0.000225 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782240051387E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.46D-03 Max=7.72D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.45D-04 Max=9.31D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.86D-06 Max=7.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.56D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.97D-07 Max=4.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.76D-08 Max=1.07D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.18D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.45D-09 Max=5.51D-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 0.000114119 0.000076628 0.000161405 2 6 0.000112713 0.000022851 -0.000178171 3 6 0.000013423 -0.000045988 -0.000261633 4 6 0.000007383 -0.000037561 -0.000090374 5 6 0.000018673 0.000012281 0.000248406 6 6 0.000110820 0.000079783 0.000384194 7 1 0.000013841 -0.000050504 -0.000057140 8 1 0.000011135 0.000010719 0.000021658 9 1 0.000013699 0.000007065 -0.000029782 10 6 -0.000000061 -0.000197547 -0.000403263 11 6 -0.000058336 -0.000069965 -0.000260285 12 1 -0.000003183 -0.000003164 0.000034824 13 1 -0.000003546 0.000004700 0.000059571 14 1 -0.000004639 -0.000006781 -0.000023202 15 16 -0.000715507 -0.000004661 0.000202566 16 8 0.000094782 -0.000220636 -0.000512821 17 8 0.000280240 0.000409027 0.000795690 18 1 0.000009286 0.000016368 -0.000061997 19 1 -0.000014841 -0.000002613 -0.000029646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000795690 RMS 0.000207222 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.025492123 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 11.83211 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.969859 -1.072260 -0.202246 2 6 0 1.690455 -1.558850 0.074405 3 6 0 0.633544 -0.664763 0.303782 4 6 0 0.872874 0.723807 0.254281 5 6 0 2.157001 1.202952 -0.027563 6 6 0 3.204491 0.306211 -0.253463 7 1 0 -0.994947 -1.002582 1.662366 8 1 0 3.787929 -1.769276 -0.380188 9 1 0 1.515244 -2.632172 0.113930 10 6 0 -0.736208 -1.150270 0.592718 11 6 0 -0.290682 1.654906 0.448758 12 1 0 2.340677 2.275678 -0.076245 13 1 0 4.202798 0.680648 -0.473152 14 1 0 -0.069667 2.703330 0.163580 15 16 0 -1.963751 -0.270941 -0.465354 16 8 0 -1.336019 1.294872 -0.461316 17 8 0 -3.199792 -0.312857 0.314214 18 1 0 -0.857063 -2.235700 0.424848 19 1 0 -0.678253 1.637266 1.485199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396489 0.000000 3 C 2.424972 1.403235 0.000000 4 C 2.798504 2.431320 1.409913 0.000000 5 C 2.422364 2.802787 2.432914 1.399286 0.000000 6 C 1.399235 2.424512 2.804119 2.422526 1.397287 7 H 4.381932 3.168981 2.147523 2.907211 4.201788 8 H 1.089372 2.156462 3.411438 3.887874 3.408579 9 H 2.156200 1.088247 2.164287 3.419786 3.891022 10 C 3.791172 2.514812 1.481695 2.493160 3.780617 11 C 4.300276 3.793847 2.501214 1.502873 2.534226 12 H 3.408877 3.892183 3.421245 2.161480 1.089425 13 H 2.160142 3.409843 3.892727 3.408726 2.157923 14 H 4.860826 4.612175 3.443575 2.194338 2.691787 15 S 5.005182 3.911940 2.737262 3.090928 4.398252 16 O 4.920469 4.194076 2.881791 2.391109 3.521048 17 O 6.237629 5.052180 3.849469 4.202960 5.577609 18 H 4.048724 2.659094 2.168965 3.432267 4.594952 19 H 4.847446 4.220933 2.901016 2.180724 3.242799 6 7 8 9 10 6 C 0.000000 7 H 4.797773 0.000000 8 H 2.159655 5.256972 0.000000 9 H 3.409198 3.369611 2.480693 0.000000 10 C 4.285612 1.110363 4.668782 2.737573 0.000000 11 C 3.811604 3.005175 5.389549 4.663959 2.843981 12 H 2.157865 4.989604 4.306806 4.980412 4.653155 13 H 1.088614 5.866025 2.486541 4.306087 5.374208 14 H 4.079241 4.103204 5.931351 5.566146 3.934294 15 S 5.204683 2.449709 5.944248 4.244336 1.843800 16 O 4.651546 3.147166 5.970798 4.886950 2.729374 17 O 6.459129 2.674804 7.171582 5.258412 2.616882 18 H 4.839177 1.752439 4.737254 2.425221 1.104963 19 H 4.457618 2.664673 5.918697 4.991984 2.927497 11 12 13 14 15 11 C 0.000000 12 H 2.754095 0.000000 13 H 4.689398 2.483778 0.000000 14 H 1.108768 2.459706 4.769761 0.000000 15 S 2.709916 5.016450 6.239543 3.581815 0.000000 16 O 1.431987 3.824703 5.572782 1.994466 1.686960 17 O 3.514699 6.127786 7.510348 4.349455 1.461944 18 H 3.931688 5.552401 5.908779 5.008220 2.424354 19 H 1.106676 3.458267 5.345551 1.803759 3.016358 16 17 18 19 16 O 0.000000 17 O 2.580677 0.000000 18 H 3.671461 3.032811 0.000000 19 H 2.082981 3.395931 4.019475 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3912428 0.6959789 0.5721395 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0653208976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000135 -0.000156 -0.000244 Rot= 1.000000 -0.000226 0.000111 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783284000594E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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=1.25D-02 Max=9.24D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.42D-03 Max=7.66D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.37D-04 Max=9.28D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.34D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.87D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.91D-06 Max=7.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.58D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.96D-07 Max=4.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=9.71D-08 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.16D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.43D-09 Max=5.51D-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 0.000100055 0.000070649 0.000149398 2 6 0.000104504 0.000022425 -0.000164326 3 6 0.000011138 -0.000042027 -0.000241039 4 6 0.000006308 -0.000034381 -0.000084553 5 6 0.000011261 0.000009140 0.000230393 6 6 0.000096541 0.000071630 0.000355788 7 1 0.000013415 -0.000047417 -0.000056489 8 1 0.000009604 0.000009902 0.000019988 9 1 0.000012978 0.000007195 -0.000027516 10 6 -0.000002699 -0.000184629 -0.000374082 11 6 -0.000054319 -0.000063764 -0.000243981 12 1 -0.000003777 -0.000003631 0.000032315 13 1 -0.000005234 0.000003546 0.000055291 14 1 -0.000004286 -0.000006404 -0.000022201 15 16 -0.000657728 -0.000003624 0.000202619 16 8 0.000080923 -0.000206011 -0.000469295 17 8 0.000286109 0.000380582 0.000723019 18 1 0.000008652 0.000018652 -0.000057504 19 1 -0.000013444 -0.000001834 -0.000027823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723019 RMS 0.000191392 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 = 0.000000031 at pt 13 Maximum DWI gradient std dev = 0.027983204 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.10127 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973688 -1.070126 -0.197606 2 6 0 1.692983 -1.558546 0.069348 3 6 0 0.633771 -0.666260 0.296033 4 6 0 0.872249 0.722542 0.251722 5 6 0 2.157865 1.203642 -0.020349 6 6 0 3.207671 0.308713 -0.242134 7 1 0 -0.992235 -1.019439 1.652315 8 1 0 3.793362 -1.765902 -0.372949 9 1 0 1.518485 -2.632161 0.103939 10 6 0 -0.735540 -1.155967 0.580475 11 6 0 -0.292485 1.653137 0.441038 12 1 0 2.340839 2.276692 -0.064372 13 1 0 4.207162 0.684712 -0.453561 14 1 0 -0.071132 2.701232 0.154982 15 16 0 -1.970505 -0.270978 -0.463987 16 8 0 -1.333908 1.290373 -0.472601 17 8 0 -3.195794 -0.303878 0.333253 18 1 0 -0.854280 -2.240024 0.402042 19 1 0 -0.683735 1.636883 1.476104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396433 0.000000 3 C 2.425283 1.403386 0.000000 4 C 2.798499 2.431096 1.409825 0.000000 5 C 2.422191 2.802472 2.433001 1.399388 0.000000 6 C 1.399259 2.424450 2.804489 2.422673 1.397205 7 H 4.376451 3.163355 2.146656 2.910749 4.202740 8 H 1.089365 2.156435 3.411710 3.887861 3.408427 9 H 2.156038 1.088254 2.164345 3.419575 3.890713 10 C 3.790930 2.514169 1.481800 2.494365 3.781605 11 C 4.300223 3.794094 2.501716 1.502816 2.533602 12 H 3.408730 3.891870 3.421248 2.161494 1.089428 13 H 2.160191 3.409800 3.893089 3.408885 2.157911 14 H 4.859875 4.611415 3.443369 2.194207 2.691085 15 S 5.015440 3.919620 2.741557 3.095250 4.406218 16 O 4.919650 4.191911 2.879405 2.390441 3.522007 17 O 6.239508 5.054106 3.846853 4.196327 5.573088 18 H 4.047416 2.657752 2.168471 3.432244 4.594591 19 H 4.848293 4.223567 2.903938 2.180875 3.240642 6 7 8 9 10 6 C 0.000000 7 H 4.795012 0.000000 8 H 2.159670 5.249842 0.000000 9 H 3.409085 3.361853 2.480502 0.000000 10 C 4.286127 1.110573 4.668189 2.736213 0.000000 11 C 3.811207 3.016539 5.389485 4.664444 2.847245 12 H 2.157763 4.992081 4.306694 4.980104 4.654361 13 H 1.088604 5.862813 2.486612 4.305977 5.374721 14 H 4.078284 4.115074 5.930288 5.565481 3.937063 15 S 5.215244 2.448661 5.955270 4.250974 1.843704 16 O 4.652173 3.157094 5.969895 4.884140 2.729760 17 O 6.458383 2.666013 7.175273 5.262881 2.615345 18 H 4.838437 1.752724 4.735607 2.423355 1.105042 19 H 4.456391 2.679976 5.919657 4.995733 2.933402 11 12 13 14 15 11 C 0.000000 12 H 2.752936 0.000000 13 H 4.688814 2.483753 0.000000 14 H 1.108751 2.458852 4.768697 0.000000 15 S 2.708697 5.023744 6.251162 3.581169 0.000000 16 O 1.432095 3.826649 5.574105 1.994740 1.686163 17 O 3.502960 6.121418 7.510003 4.338892 1.462193 18 H 3.933680 5.552211 5.907989 5.009029 2.423450 19 H 1.106663 3.454051 5.343324 1.803742 3.009928 16 17 18 19 16 O 0.000000 17 O 2.580243 0.000000 18 H 3.668616 3.039093 0.000000 19 H 2.083326 3.373886 4.026550 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3957157 0.6951322 0.5715420 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0615392704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000130 -0.000157 -0.000252 Rot= 1.000000 -0.000226 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784244700581E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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=1.25D-02 Max=9.26D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.39D-03 Max=7.59D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.30D-04 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.96D-06 Max=7.44D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.59D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.94D-07 Max=4.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.66D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.14D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.40D-09 Max=5.52D-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 0.000086914 0.000064460 0.000138439 2 6 0.000096849 0.000021926 -0.000149958 3 6 0.000009140 -0.000038243 -0.000220953 4 6 0.000005765 -0.000031252 -0.000079364 5 6 0.000004699 0.000005985 0.000211422 6 6 0.000083310 0.000063722 0.000327349 7 1 0.000013025 -0.000044303 -0.000056035 8 1 0.000008132 0.000009091 0.000018518 9 1 0.000012283 0.000007263 -0.000025150 10 6 -0.000005252 -0.000171699 -0.000345365 11 6 -0.000049808 -0.000057653 -0.000227091 12 1 -0.000004281 -0.000004038 0.000029652 13 1 -0.000006809 0.000002432 0.000051020 14 1 -0.000003906 -0.000006028 -0.000021087 15 16 -0.000602021 -0.000001762 0.000201767 16 8 0.000067061 -0.000190325 -0.000425450 17 8 0.000288860 0.000350463 0.000651165 18 1 0.000008037 0.000021095 -0.000052997 19 1 -0.000011999 -0.000001135 -0.000025883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651165 RMS 0.000175715 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 = 0.000000032 at pt 11 Maximum DWI gradient std dev = 0.030976316 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.37043 # 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 2.977420 -1.068015 -0.192909 2 6 0 1.695480 -1.558238 0.064337 3 6 0 0.633966 -0.667754 0.288270 4 6 0 0.871547 0.721265 0.249101 5 6 0 2.158594 1.204290 -0.013154 6 6 0 3.210697 0.311165 -0.230772 7 1 0 -0.989515 -1.036593 1.642042 8 1 0 3.798688 -1.762556 -0.365625 9 1 0 1.521735 -2.632129 0.094020 10 6 0 -0.734889 -1.161710 0.568101 11 6 0 -0.294298 1.651424 0.433210 12 1 0 2.340834 2.277648 -0.052531 13 1 0 4.211313 0.688705 -0.433917 14 1 0 -0.072573 2.699135 0.146097 15 16 0 -1.977163 -0.270989 -0.462544 16 8 0 -1.331962 1.285882 -0.483755 17 8 0 -3.191390 -0.294867 0.352206 18 1 0 -0.851503 -2.244244 0.378860 19 1 0 -0.689098 1.636734 1.466943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396376 0.000000 3 C 2.425597 1.403537 0.000000 4 C 2.798500 2.430872 1.409736 0.000000 5 C 2.422016 2.802149 2.433084 1.399492 0.000000 6 C 1.399282 2.424385 2.804859 2.422826 1.397123 7 H 4.370882 3.157604 2.145794 2.914431 4.203787 8 H 1.089357 2.156409 3.411984 3.887854 3.408273 9 H 2.155876 1.088261 2.164402 3.419364 3.890397 10 C 3.790666 2.513504 1.481911 2.495595 3.782599 11 C 4.300176 3.794365 2.502253 1.502759 2.532952 12 H 3.408579 3.891550 3.421248 2.161507 1.089430 13 H 2.160241 3.409754 3.893449 3.409048 2.157899 14 H 4.858889 4.610631 3.443161 2.194069 2.690358 15 S 5.025520 3.927202 2.745750 3.099380 4.413942 16 O 4.918964 4.189848 2.877081 2.389838 3.523082 17 O 6.240924 5.055736 3.844019 4.189345 5.568060 18 H 4.046120 2.656436 2.167982 3.432198 4.594208 19 H 4.849138 4.226270 2.906963 2.181017 3.238370 6 7 8 9 10 6 C 0.000000 7 H 4.792251 0.000000 8 H 2.159685 5.242579 0.000000 9 H 3.408969 3.353876 2.480311 0.000000 10 C 4.286631 1.110783 4.667567 2.734819 0.000000 11 C 3.810795 3.028207 5.389428 4.664960 2.850621 12 H 2.157657 4.994697 4.306578 4.979790 4.655581 13 H 1.088593 5.859597 2.486685 4.305866 5.375220 14 H 4.077290 4.127263 5.929183 5.564792 3.939908 15 S 5.225564 2.447627 5.966123 4.257586 1.843599 16 O 4.652938 3.167045 5.969129 4.881416 2.730129 17 O 6.457078 2.657459 7.178481 5.267163 2.613891 18 H 4.837690 1.753024 4.733979 2.421539 1.105120 19 H 4.455084 2.695847 5.920617 4.999590 2.939610 11 12 13 14 15 11 C 0.000000 12 H 2.751731 0.000000 13 H 4.688205 2.483725 0.000000 14 H 1.108736 2.457974 4.767591 0.000000 15 S 2.707412 5.030781 6.262513 3.580439 0.000000 16 O 1.432198 3.828705 5.575572 1.995008 1.685403 17 O 3.491096 6.114503 7.509022 4.328227 1.462441 18 H 3.935690 5.551992 5.907191 5.009781 2.422561 19 H 1.106656 3.449646 5.340979 1.803728 3.003572 16 17 18 19 16 O 0.000000 17 O 2.579742 0.000000 18 H 3.665615 3.045628 0.000000 19 H 2.083649 3.351894 4.033893 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3999001 0.6943371 0.5709893 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592445813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000127 -0.000158 -0.000260 Rot= 1.000000 -0.000227 0.000112 -0.000046 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785122601237E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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=1.25D-02 Max=9.35D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.36D-03 Max=7.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.22D-04 Max=9.21D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.21D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.86D-05 Max=6.11D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.59D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=7.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.60D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=3.92D-07 Max=4.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.60D-08 Max=1.09D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.13D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.38D-09 Max=5.52D-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 0.000074551 0.000058156 0.000128142 2 6 0.000089581 0.000021381 -0.000135282 3 6 0.000007385 -0.000034642 -0.000201207 4 6 0.000005720 -0.000028116 -0.000074481 5 6 -0.000001038 0.000002909 0.000191867 6 6 0.000071061 0.000056075 0.000298905 7 1 0.000012667 -0.000041141 -0.000055764 8 1 0.000006697 0.000008289 0.000017169 9 1 0.000011601 0.000007280 -0.000022733 10 6 -0.000007694 -0.000158718 -0.000316888 11 6 -0.000044976 -0.000051679 -0.000209691 12 1 -0.000004694 -0.000004385 0.000026911 13 1 -0.000008280 0.000001365 0.000046749 14 1 -0.000003510 -0.000005658 -0.000019852 15 16 -0.000548225 0.000000471 0.000199962 16 8 0.000053640 -0.000173892 -0.000381856 17 8 0.000288622 0.000319129 0.000580336 18 1 0.000007433 0.000023700 -0.000048422 19 1 -0.000010539 -0.000000524 -0.000023865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580336 RMS 0.000160237 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 = 0.000000032 at pt 15 Maximum DWI gradient std dev = 0.034612609 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.63959 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981065 -1.065934 -0.188128 2 6 0 1.697951 -1.557927 0.059390 3 6 0 0.634132 -0.669246 0.280484 4 6 0 0.870771 0.719978 0.246399 5 6 0 2.159191 1.204893 -0.006001 6 6 0 3.213575 0.313564 -0.219378 7 1 0 -0.986786 -1.054069 1.631518 8 1 0 3.803920 -1.759246 -0.358161 9 1 0 1.525002 -2.632078 0.084209 10 6 0 -0.734254 -1.167500 0.555571 11 6 0 -0.296111 1.649769 0.425277 12 1 0 2.340662 2.278543 -0.040766 13 1 0 4.215255 0.692619 -0.414225 14 1 0 -0.073979 2.697040 0.136926 15 16 0 -1.983731 -0.270966 -0.461024 16 8 0 -1.330197 1.281420 -0.494754 17 8 0 -3.186582 -0.285857 0.371073 18 1 0 -0.848731 -2.248346 0.355256 19 1 0 -0.694312 1.636823 1.457727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396318 0.000000 3 C 2.425913 1.403691 0.000000 4 C 2.798506 2.430649 1.409647 0.000000 5 C 2.421838 2.801820 2.433161 1.399598 0.000000 6 C 1.399305 2.424316 2.805228 2.422984 1.397040 7 H 4.365214 3.151709 2.144937 2.918272 4.204943 8 H 1.089350 2.156382 3.412261 3.887854 3.408118 9 H 2.155712 1.088268 2.164459 3.419153 3.890074 10 C 3.790382 2.512817 1.482029 2.496851 3.783601 11 C 4.300138 3.794663 2.502827 1.502705 2.532277 12 H 3.408425 3.891223 3.421244 2.161520 1.089434 13 H 2.160290 3.409706 3.893808 3.409216 2.157886 14 H 4.857873 4.609826 3.442951 2.193926 2.689606 15 S 5.035438 3.934702 2.749848 3.103320 4.421426 16 O 4.918442 4.187917 2.874835 2.389306 3.524282 17 O 6.241883 5.057071 3.840970 4.182029 5.562537 18 H 4.044837 2.655146 2.167494 3.432126 4.593796 19 H 4.849962 4.229030 2.910089 2.181147 3.235977 6 7 8 9 10 6 C 0.000000 7 H 4.789495 0.000000 8 H 2.159701 5.235165 0.000000 9 H 3.408849 3.345647 2.480120 0.000000 10 C 4.287126 1.110991 4.666914 2.733387 0.000000 11 C 3.810370 3.040195 5.389379 4.665511 2.854111 12 H 2.157550 4.997474 4.306460 4.979470 4.656817 13 H 1.088583 5.856382 2.486761 4.305753 5.375704 14 H 4.076263 4.139787 5.928043 5.564083 3.942829 15 S 5.235652 2.446606 5.976827 4.264192 1.843484 16 O 4.653863 3.177023 5.968540 4.878814 2.730484 17 O 6.455226 2.649147 7.181210 5.271249 2.612518 18 H 4.836933 1.753340 4.732372 2.419778 1.105196 19 H 4.453681 2.712313 5.921556 5.003541 2.946135 11 12 13 14 15 11 C 0.000000 12 H 2.750478 0.000000 13 H 4.687572 2.483693 0.000000 14 H 1.108723 2.457073 4.766446 0.000000 15 S 2.706069 5.037557 6.273605 3.579631 0.000000 16 O 1.432296 3.830870 5.577205 1.995265 1.684680 17 O 3.479139 6.107061 7.507417 4.317499 1.462689 18 H 3.937714 5.551737 5.906381 5.010464 2.421687 19 H 1.106655 3.445048 5.338500 1.803715 2.997309 16 17 18 19 16 O 0.000000 17 O 2.579182 0.000000 18 H 3.662455 3.052402 0.000000 19 H 2.083949 3.330004 4.041513 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4037904 0.6935914 0.5704785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582112444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000124 -0.000159 -0.000269 Rot= 1.000000 -0.000227 0.000113 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785918359318E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-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=1.25D-02 Max=9.44D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.32D-03 Max=7.46D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.14D-04 Max=9.17D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.02D-06 Max=7.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.62D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.90D-07 Max=4.50D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.55D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.11D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.35D-09 Max=5.52D-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 0.000062851 0.000051806 0.000118207 2 6 0.000082602 0.000020810 -0.000120556 3 6 0.000005820 -0.000031187 -0.000181704 4 6 0.000006131 -0.000024979 -0.000069679 5 6 -0.000005963 -0.000000018 0.000172084 6 6 0.000059718 0.000048752 0.000270496 7 1 0.000012333 -0.000037910 -0.000055648 8 1 0.000005295 0.000007503 0.000015893 9 1 0.000010918 0.000007243 -0.000020302 10 6 -0.000010035 -0.000145699 -0.000288444 11 6 -0.000039961 -0.000045884 -0.000191833 12 1 -0.000005014 -0.000004674 0.000024138 13 1 -0.000009642 0.000000354 0.000042479 14 1 -0.000003111 -0.000005297 -0.000018502 15 16 -0.000496181 0.000002771 0.000197219 16 8 0.000041008 -0.000157073 -0.000339024 17 8 0.000285486 0.000287031 0.000510722 18 1 0.000006846 0.000026452 -0.000043749 19 1 -0.000009099 0.000000000 -0.000021796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510722 RMS 0.000145009 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 = 0.000000034 at pt 9 Maximum DWI gradient std dev = 0.039071269 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 12.90875 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984627 -1.063887 -0.183240 2 6 0 1.700400 -1.557617 0.054526 3 6 0 0.634269 -0.670733 0.272667 4 6 0 0.869923 0.718681 0.243604 5 6 0 2.159659 1.205447 0.001088 6 6 0 3.216306 0.315905 -0.207955 7 1 0 -0.984046 -1.071886 1.620716 8 1 0 3.809065 -1.755977 -0.350512 9 1 0 1.528287 -2.632010 0.074541 10 6 0 -0.733635 -1.173336 0.542865 11 6 0 -0.297917 1.648176 0.417241 12 1 0 2.340325 2.279376 -0.029115 13 1 0 4.218992 0.696449 -0.394493 14 1 0 -0.075339 2.694952 0.127475 15 16 0 -1.990211 -0.270899 -0.459427 16 8 0 -1.328625 1.277006 -0.505583 17 8 0 -3.181375 -0.276875 0.389851 18 1 0 -0.845964 -2.252317 0.331188 19 1 0 -0.699354 1.637151 1.448466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396260 0.000000 3 C 2.426233 1.403846 0.000000 4 C 2.798521 2.430427 1.409556 0.000000 5 C 2.421658 2.801482 2.433233 1.399705 0.000000 6 C 1.399326 2.424243 2.805596 2.423148 1.396957 7 H 4.359437 3.145654 2.144086 2.922289 4.206225 8 H 1.089342 2.156356 3.412541 3.887861 3.407961 9 H 2.155548 1.088276 2.164517 3.418941 3.889744 10 C 3.790076 2.512105 1.482152 2.498135 3.784611 11 C 4.300112 3.794990 2.503440 1.502652 2.531575 12 H 3.408267 3.890889 3.421234 2.161533 1.089438 13 H 2.160340 3.409654 3.894166 3.409388 2.157873 14 H 4.856831 4.609003 3.442740 2.193776 2.688831 15 S 5.045208 3.942132 2.753856 3.107070 4.428667 16 O 4.918112 4.186144 2.872684 2.388853 3.525615 17 O 6.242387 5.058109 3.837707 4.174390 5.556533 18 H 4.043566 2.653888 2.167008 3.432021 4.593351 19 H 4.850751 4.231835 2.913311 2.181263 3.233454 6 7 8 9 10 6 C 0.000000 7 H 4.786749 0.000000 8 H 2.159718 5.227584 0.000000 9 H 3.408727 3.337135 2.479930 0.000000 10 C 4.287610 1.111198 4.666231 2.731913 0.000000 11 C 3.809932 3.052518 5.389342 4.666098 2.857720 12 H 2.157439 5.000434 4.306340 4.979143 4.658069 13 H 1.088572 5.853177 2.486839 4.305639 5.376174 14 H 4.075206 4.152660 5.926874 5.563357 3.945827 15 S 5.245512 2.445597 5.987397 4.270808 1.843358 16 O 4.654964 3.187032 5.968156 4.876361 2.730830 17 O 6.452835 2.641084 7.183462 5.275131 2.611224 18 H 4.836164 1.753673 4.730789 2.418079 1.105272 19 H 4.452170 2.729396 5.922456 5.007573 2.952985 11 12 13 14 15 11 C 0.000000 12 H 2.749176 0.000000 13 H 4.686915 2.483656 0.000000 14 H 1.108713 2.456147 4.765264 0.000000 15 S 2.704673 5.044067 6.284440 3.578751 0.000000 16 O 1.432386 3.833140 5.579018 1.995510 1.683994 17 O 3.467117 6.099108 7.505197 4.306745 1.462936 18 H 3.939747 5.551441 5.905558 5.011071 2.420825 19 H 1.106660 3.440254 5.335873 1.803706 2.991157 16 17 18 19 16 O 0.000000 17 O 2.578571 0.000000 18 H 3.659134 3.059404 0.000000 19 H 2.084224 3.308261 4.049415 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4073803 0.6928933 0.5700070 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0582529814 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000121 -0.000161 -0.000277 Rot= 1.000000 -0.000227 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786632860504E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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=1.25D-02 Max=9.52D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.29D-03 Max=7.39D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=9.06D-04 Max=9.14D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.25D-04 Max=2.16D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.04D-06 Max=7.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.63D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.88D-07 Max=4.53D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.49D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.09D-08 Max=2.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=5.52D-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 0.000051743 0.000045492 0.000108364 2 6 0.000075828 0.000020228 -0.000105981 3 6 0.000004422 -0.000027887 -0.000162390 4 6 0.000006952 -0.000021818 -0.000064769 5 6 -0.000010107 -0.000002750 0.000152377 6 6 0.000049239 0.000041795 0.000242204 7 1 0.000012021 -0.000034595 -0.000055670 8 1 0.000003922 0.000006736 0.000014644 9 1 0.000010229 0.000007163 -0.000017890 10 6 -0.000012287 -0.000132666 -0.000259907 11 6 -0.000034875 -0.000040308 -0.000173601 12 1 -0.000005245 -0.000004903 0.000021372 13 1 -0.000010890 -0.000000597 0.000038223 14 1 -0.000002723 -0.000004951 -0.000017042 15 16 -0.000445836 0.000004858 0.000193585 16 8 0.000029426 -0.000140179 -0.000297359 17 8 0.000279610 0.000254612 0.000442494 18 1 0.000006276 0.000029339 -0.000038947 19 1 -0.000007705 0.000000431 -0.000019709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000445836 RMS 0.000130094 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 = 0.000000022 at pt 26 Maximum DWI gradient std dev = 0.044620819 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.17791 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.988109 -1.061880 -0.178226 2 6 0 1.702829 -1.557309 0.049763 3 6 0 0.634379 -0.672215 0.264818 4 6 0 0.869006 0.717374 0.240703 5 6 0 2.160000 1.205953 0.008095 6 6 0 3.218893 0.318184 -0.196510 7 1 0 -0.981299 -1.090063 1.609610 8 1 0 3.814126 -1.752758 -0.342642 9 1 0 1.531594 -2.631929 0.065048 10 6 0 -0.733031 -1.179214 0.529965 11 6 0 -0.299709 1.646651 0.409107 12 1 0 2.339825 2.280144 -0.017607 13 1 0 4.222524 0.700189 -0.374731 14 1 0 -0.076644 2.692873 0.117749 15 16 0 -1.996608 -0.270782 -0.457753 16 8 0 -1.327255 1.272654 -0.516226 17 8 0 -3.175771 -0.267948 0.408539 18 1 0 -0.843202 -2.256141 0.306622 19 1 0 -0.704205 1.637720 1.439169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396200 0.000000 3 C 2.426555 1.404004 0.000000 4 C 2.798543 2.430206 1.409464 0.000000 5 C 2.421476 2.801135 2.433298 1.399815 0.000000 6 C 1.399347 2.424165 2.805963 2.423320 1.396872 7 H 4.353545 3.139424 2.143240 2.926493 4.207648 8 H 1.089335 2.156330 3.412825 3.887876 3.407803 9 H 2.155382 1.088284 2.164574 3.418728 3.889405 10 C 3.789747 2.511367 1.482282 2.499448 3.785630 11 C 4.300098 3.795345 2.504092 1.502601 2.530848 12 H 3.408107 3.890546 3.421218 2.161547 1.089442 13 H 2.160389 3.409598 3.894522 3.409566 2.157860 14 H 4.855767 4.608166 3.442528 2.193620 2.688035 15 S 5.054836 3.949501 2.757779 3.110632 4.435667 16 O 4.917993 4.184548 2.870636 2.388481 3.527082 17 O 6.242438 5.058845 3.834231 4.166443 5.550062 18 H 4.042311 2.652662 2.166521 3.431878 4.592867 19 H 4.851493 4.234675 2.916626 2.181364 3.230799 6 7 8 9 10 6 C 0.000000 7 H 4.784020 0.000000 8 H 2.159735 5.219823 0.000000 9 H 3.408600 3.328311 2.479739 0.000000 10 C 4.288085 1.111404 4.665515 2.730395 0.000000 11 C 3.809483 3.065187 5.389318 4.666722 2.861448 12 H 2.157325 5.003599 4.306217 4.978808 4.659339 13 H 1.088561 5.849990 2.486919 4.305522 5.376631 14 H 4.074122 4.165892 5.925680 5.562618 3.948901 15 S 5.255148 2.444599 5.997844 4.277446 1.843220 16 O 4.656253 3.197077 5.968002 4.874081 2.731167 17 O 6.449912 2.633278 7.185235 5.278795 2.610006 18 H 4.835380 1.754020 4.729233 2.416450 1.105347 19 H 4.450542 2.747113 5.923302 5.011677 2.960169 11 12 13 14 15 11 C 0.000000 12 H 2.747825 0.000000 13 H 4.686234 2.483616 0.000000 14 H 1.108706 2.455197 4.764050 0.000000 15 S 2.703231 5.050307 6.295020 3.577808 0.000000 16 O 1.432468 3.835510 5.581020 1.995739 1.683344 17 O 3.455057 6.090663 7.502371 4.295999 1.463181 18 H 3.941785 5.551096 5.904719 5.011588 2.419972 19 H 1.106673 3.435262 5.333091 1.803699 2.985130 16 17 18 19 16 O 0.000000 17 O 2.577918 0.000000 18 H 3.655650 3.066623 0.000000 19 H 2.084475 3.286702 4.057602 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4106634 0.6922416 0.5695729 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0592211295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000119 -0.000162 -0.000286 Rot= 1.000000 -0.000226 0.000114 -0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787267228974E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-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=1.25D-02 Max=9.61D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.25D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.99D-04 Max=9.10D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.83D-05 Max=6.08D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.69D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=7.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.86D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.43D-08 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.29D-09 Max=5.51D-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 0.000041167 0.000039269 0.000098426 2 6 0.000069234 0.000019647 -0.000091751 3 6 0.000003156 -0.000024719 -0.000143241 4 6 0.000008120 -0.000018660 -0.000059606 5 6 -0.000013480 -0.000005249 0.000132987 6 6 0.000039587 0.000035257 0.000214132 7 1 0.000011728 -0.000031181 -0.000055810 8 1 0.000002576 0.000005995 0.000013386 9 1 0.000009531 0.000007043 -0.000015532 10 6 -0.000014446 -0.000119661 -0.000231188 11 6 -0.000029814 -0.000034997 -0.000155088 12 1 -0.000005388 -0.000005076 0.000018650 13 1 -0.000012021 -0.000001482 0.000033997 14 1 -0.000002354 -0.000004625 -0.000015483 15 16 -0.000397165 0.000006513 0.000189092 16 8 0.000019081 -0.000123480 -0.000257184 17 8 0.000271142 0.000222291 0.000375837 18 1 0.000005722 0.000032345 -0.000033996 19 1 -0.000006378 0.000000770 -0.000017628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397165 RMS 0.000115561 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 = 0.000000034 at pt 21 Maximum DWI gradient std dev = 0.051642527 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.44707 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.991511 -1.059916 -0.173073 2 6 0 1.705238 -1.557005 0.045116 3 6 0 0.634462 -0.673689 0.256936 4 6 0 0.868023 0.716059 0.237692 5 6 0 2.160216 1.206409 0.015007 6 6 0 3.221337 0.320397 -0.185046 7 1 0 -0.978546 -1.108612 1.598176 8 1 0 3.819104 -1.749595 -0.334523 9 1 0 1.534920 -2.631835 0.055755 10 6 0 -0.732444 -1.185130 0.516857 11 6 0 -0.301481 1.645196 0.400879 12 1 0 2.339167 2.280847 -0.006271 13 1 0 4.225852 0.703835 -0.354950 14 1 0 -0.077886 2.690806 0.107754 15 16 0 -2.002921 -0.270609 -0.456001 16 8 0 -1.326093 1.268380 -0.526675 17 8 0 -3.169775 -0.259100 0.427134 18 1 0 -0.840444 -2.259799 0.281530 19 1 0 -0.708851 1.638533 1.429845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396138 0.000000 3 C 2.426882 1.404163 0.000000 4 C 2.798574 2.429987 1.409369 0.000000 5 C 2.421291 2.800780 2.433356 1.399927 0.000000 6 C 1.399367 2.424081 2.806328 2.423498 1.396787 7 H 4.347533 3.133010 2.142400 2.930897 4.209225 8 H 1.089327 2.156303 3.413113 3.887899 3.407644 9 H 2.155214 1.088293 2.164632 3.418515 3.889058 10 C 3.789395 2.510602 1.482418 2.500789 3.786660 11 C 4.300098 3.795732 2.504783 1.502553 2.530096 12 H 3.407943 3.890195 3.421196 2.161561 1.089447 13 H 2.160439 3.409538 3.894876 3.409749 2.157846 14 H 4.854686 4.607316 3.442314 2.193457 2.687218 15 S 5.064326 3.956813 2.761619 3.114007 4.442425 16 O 4.918099 4.183146 2.868703 2.388191 3.528684 17 O 6.242034 5.059273 3.830544 4.158201 5.543137 18 H 4.041072 2.651473 2.166033 3.431693 4.592341 19 H 4.852180 4.237543 2.920031 2.181449 3.228010 6 7 8 9 10 6 C 0.000000 7 H 4.781314 0.000000 8 H 2.159754 5.211874 0.000000 9 H 3.408470 3.319153 2.479548 0.000000 10 C 4.288550 1.111608 4.664767 2.728829 0.000000 11 C 3.809022 3.078213 5.389308 4.667384 2.865296 12 H 2.157209 5.006986 4.306092 4.978465 4.660628 13 H 1.088550 5.846831 2.487003 4.305403 5.377075 14 H 4.073015 4.179489 5.924467 5.561867 3.952049 15 S 5.264559 2.443611 6.008171 4.284110 1.843072 16 O 4.657736 3.207160 5.968094 4.871991 2.731499 17 O 6.446464 2.625737 7.186523 5.282229 2.608863 18 H 4.834581 1.754383 4.727707 2.414899 1.105422 19 H 4.448791 2.765480 5.924085 5.015842 2.967689 11 12 13 14 15 11 C 0.000000 12 H 2.746425 0.000000 13 H 4.685530 2.483571 0.000000 14 H 1.108701 2.454224 4.762805 0.000000 15 S 2.701749 5.056275 6.305344 3.576809 0.000000 16 O 1.432542 3.837974 5.583215 1.995951 1.682729 17 O 3.442984 6.081744 7.498946 4.285292 1.463424 18 H 3.943819 5.550696 5.903863 5.012005 2.419128 19 H 1.106692 3.430075 5.330146 1.803696 2.979238 16 17 18 19 16 O 0.000000 17 O 2.577229 0.000000 18 H 3.651999 3.074049 0.000000 19 H 2.084700 3.265362 4.066072 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4136331 0.6916356 0.5691749 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610011592 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000118 -0.000164 -0.000296 Rot= 1.000000 -0.000226 0.000115 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787822830539E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.24D-02 Max=9.69D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.22D-03 Max=7.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.91D-04 Max=9.07D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.82D-05 Max=6.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.54D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.84D-07 Max=4.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.37D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.05D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=5.51D-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 0.000031116 0.000033212 0.000088250 2 6 0.000062778 0.000019078 -0.000078027 3 6 0.000002006 -0.000021705 -0.000124268 4 6 0.000009590 -0.000015502 -0.000054116 5 6 -0.000016129 -0.000007492 0.000114134 6 6 0.000030746 0.000029154 0.000186393 7 1 0.000011454 -0.000027661 -0.000056053 8 1 0.000001262 0.000005285 0.000012095 9 1 0.000008821 0.000006892 -0.000013256 10 6 -0.000016506 -0.000106741 -0.000202247 11 6 -0.000024858 -0.000029988 -0.000136400 12 1 -0.000005447 -0.000005195 0.000016004 13 1 -0.000013031 -0.000002298 0.000029816 14 1 -0.000002013 -0.000004322 -0.000013837 15 16 -0.000350190 0.000007579 0.000183780 16 8 0.000010095 -0.000107214 -0.000218742 17 8 0.000260252 0.000190449 0.000310933 18 1 0.000005188 0.000035452 -0.000028881 19 1 -0.000005133 0.000001015 -0.000015578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350190 RMS 0.000101488 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 = 0.000000035 at pt 21 Maximum DWI gradient std dev = 0.060707362 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.71623 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994831 -1.058000 -0.167770 2 6 0 1.707626 -1.556707 0.040596 3 6 0 0.634520 -0.675154 0.249021 4 6 0 0.866977 0.714739 0.234565 5 6 0 2.160311 1.206814 0.021810 6 6 0 3.223639 0.322543 -0.173571 7 1 0 -0.975790 -1.127542 1.586391 8 1 0 3.823994 -1.746496 -0.326138 9 1 0 1.538261 -2.631732 0.046688 10 6 0 -0.731872 -1.191079 0.503530 11 6 0 -0.303229 1.643815 0.392561 12 1 0 2.338355 2.281487 0.004873 13 1 0 4.228976 0.707383 -0.335166 14 1 0 -0.079060 2.688756 0.097497 15 16 0 -2.009151 -0.270379 -0.454171 16 8 0 -1.325141 1.264193 -0.536924 17 8 0 -3.163388 -0.250353 0.445633 18 1 0 -0.837691 -2.263273 0.255891 19 1 0 -0.713282 1.639592 1.420502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396074 0.000000 3 C 2.427211 1.404326 0.000000 4 C 2.798614 2.429769 1.409272 0.000000 5 C 2.421105 2.800415 2.433407 1.400041 0.000000 6 C 1.399387 2.423993 2.806692 2.423684 1.396702 7 H 4.341400 3.126401 2.141568 2.935511 4.210970 8 H 1.089320 2.156277 3.413404 3.887932 3.407484 9 H 2.155046 1.088302 2.164690 3.418302 3.888702 10 C 3.789020 2.509809 1.482559 2.502160 3.787700 11 C 4.300114 3.796150 2.505513 1.502507 2.529319 12 H 3.407776 3.889836 3.421168 2.161576 1.089453 13 H 2.160489 3.409473 3.895228 3.409939 2.157832 14 H 4.853592 4.606456 3.442100 2.193289 2.686385 15 S 5.073678 3.964071 2.765378 3.117198 4.448940 16 O 4.918437 4.181947 2.866889 2.387986 3.530418 17 O 6.241172 5.059386 3.826646 4.149674 5.535769 18 H 4.039852 2.650325 2.165543 3.431458 4.591766 19 H 4.852805 4.240431 2.923523 2.181517 3.225085 6 7 8 9 10 6 C 0.000000 7 H 4.778641 0.000000 8 H 2.159774 5.203729 0.000000 9 H 3.408335 3.309641 2.479358 0.000000 10 C 4.289007 1.111810 4.663985 2.727213 0.000000 11 C 3.808551 3.091600 5.389314 4.668085 2.869264 12 H 2.157089 5.010612 4.305965 4.978114 4.661938 13 H 1.088540 5.843708 2.487089 4.305281 5.377507 14 H 4.071887 4.193455 5.923239 5.561106 3.955269 15 S 5.273744 2.442634 6.018380 4.290802 1.842911 16 O 4.659413 3.217284 5.968440 4.870104 2.731827 17 O 6.442494 2.618468 7.187321 5.285417 2.607794 18 H 4.833765 1.754762 4.726217 2.413437 1.105497 19 H 4.446912 2.784504 5.924797 5.020061 2.975547 11 12 13 14 15 11 C 0.000000 12 H 2.744976 0.000000 13 H 4.684802 2.483521 0.000000 14 H 1.108700 2.453231 4.761535 0.000000 15 S 2.700234 5.061971 6.315410 3.575761 0.000000 16 O 1.432606 3.840525 5.585603 1.996144 1.682150 17 O 3.430918 6.072368 7.494929 4.274651 1.463664 18 H 3.945842 5.550236 5.902988 5.012306 2.418292 19 H 1.106717 3.424693 5.327035 1.803697 2.973493 16 17 18 19 16 O 0.000000 17 O 2.576513 0.000000 18 H 3.648175 3.081674 0.000000 19 H 2.084901 3.244268 4.074819 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4162834 0.6910749 0.5688121 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0635090314 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000116 -0.000166 -0.000305 Rot= 1.000000 -0.000226 0.000116 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788301269121E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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=1.24D-02 Max=9.77D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.18D-03 Max=7.17D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.84D-04 Max=9.03D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.80D-05 Max=6.05D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.74D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.65D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.83D-07 Max=4.60D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.32D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.03D-08 Max=2.23D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.22D-09 Max=5.50D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021597 0.000027385 0.000077756 2 6 0.000056451 0.000018531 -0.000064955 3 6 0.000000956 -0.000018860 -0.000105512 4 6 0.000011311 -0.000012360 -0.000048264 5 6 -0.000018098 -0.000009462 0.000095996 6 6 0.000022705 0.000023502 0.000159102 7 1 0.000011199 -0.000024032 -0.000056381 8 1 -0.000000015 0.000004613 0.000010755 9 1 0.000008103 0.000006715 -0.000011083 10 6 -0.000018465 -0.000093973 -0.000173086 11 6 -0.000020077 -0.000025319 -0.000117647 12 1 -0.000005429 -0.000005267 0.000013461 13 1 -0.000013919 -0.000003042 0.000025701 14 1 -0.000001704 -0.000004046 -0.000012117 15 16 -0.000304962 0.000007946 0.000177695 16 8 0.000002540 -0.000091567 -0.000182214 17 8 0.000247111 0.000159430 0.000247965 18 1 0.000004674 0.000038639 -0.000023594 19 1 -0.000003979 0.000001167 -0.000013577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304962 RMS 0.000087973 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 = 0.000000036 at pt 21 Maximum DWI gradient std dev = 0.072697436 at pt 286 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 13.98539 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998068 -1.056135 -0.162310 2 6 0 1.709989 -1.556415 0.036217 3 6 0 0.634552 -0.676607 0.241077 4 6 0 0.865871 0.713415 0.231323 5 6 0 2.160287 1.207171 0.028497 6 6 0 3.225797 0.324618 -0.162091 7 1 0 -0.973034 -1.146860 1.574235 8 1 0 3.828794 -1.743465 -0.317471 9 1 0 1.541614 -2.631621 0.037866 10 6 0 -0.731317 -1.197056 0.489976 11 6 0 -0.304948 1.642512 0.384158 12 1 0 2.337393 2.282063 0.015809 13 1 0 4.231895 0.710829 -0.315392 14 1 0 -0.080159 2.686725 0.086986 15 16 0 -2.015297 -0.270088 -0.452262 16 8 0 -1.324401 1.260105 -0.546968 17 8 0 -3.156616 -0.241727 0.464032 18 1 0 -0.834942 -2.266543 0.229688 19 1 0 -0.717493 1.640897 1.411144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396009 0.000000 3 C 2.427544 1.404491 0.000000 4 C 2.798664 2.429553 1.409172 0.000000 5 C 2.420916 2.800041 2.433450 1.400159 0.000000 6 C 1.399407 2.423899 2.807053 2.423878 1.396615 7 H 4.335145 3.119592 2.140743 2.940342 4.212893 8 H 1.089313 2.156251 3.413699 3.887974 3.407324 9 H 2.154875 1.088311 2.164748 3.418088 3.888337 10 C 3.788621 2.508986 1.482706 2.503560 3.788752 11 C 4.300144 3.796600 2.506282 1.502464 2.528518 12 H 3.407607 3.889468 3.421132 2.161592 1.089459 13 H 2.160538 3.409404 3.895577 3.410135 2.157817 14 H 4.852487 4.605588 3.441883 2.193116 2.685536 15 S 5.082890 3.971272 2.769057 3.120208 4.455213 16 O 4.919011 4.180958 2.865199 2.387865 3.532282 17 O 6.239848 5.059177 3.822536 4.140876 5.527970 18 H 4.038653 2.649224 2.165049 3.431169 4.591139 19 H 4.853363 4.243335 2.927099 2.181568 3.222026 6 7 8 9 10 6 C 0.000000 7 H 4.776009 0.000000 8 H 2.159795 5.195387 0.000000 9 H 3.408197 3.299758 2.479169 0.000000 10 C 4.289456 1.112010 4.663169 2.725545 0.000000 11 C 3.808069 3.105353 5.389336 4.668825 2.873349 12 H 2.156965 5.014492 4.305836 4.977755 4.663270 13 H 1.088529 5.840633 2.487178 4.305158 5.377929 14 H 4.070741 4.207791 5.921999 5.560338 3.958555 15 S 5.282702 2.441666 6.028466 4.297520 1.842739 16 O 4.661284 3.227451 5.969046 4.868429 2.732149 17 O 6.438009 2.611483 7.187622 5.288343 2.606799 18 H 4.832930 1.755155 4.724768 2.412073 1.105572 19 H 4.444906 2.804191 5.925431 5.024327 2.983742 11 12 13 14 15 11 C 0.000000 12 H 2.743478 0.000000 13 H 4.684053 2.483467 0.000000 14 H 1.108702 2.452219 4.760240 0.000000 15 S 2.698691 5.067393 6.325215 3.574673 0.000000 16 O 1.432661 3.843157 5.588181 1.996317 1.681605 17 O 3.418881 6.062553 7.490324 4.264103 1.463902 18 H 3.947843 5.549709 5.902093 5.012476 2.417462 19 H 1.106750 3.419120 5.323758 1.803703 2.967902 16 17 18 19 16 O 0.000000 17 O 2.575777 0.000000 18 H 3.644174 3.089492 0.000000 19 H 2.085076 3.223447 4.083836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 2.4186086 0.6905593 0.5684838 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0666875131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000115 -0.000167 -0.000315 Rot= 1.000000 -0.000225 0.000117 -0.000044 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788704380801E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-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=1.24D-02 Max=9.84D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.14D-03 Max=7.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=8.76D-04 Max=8.99D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=2.07D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.61D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.06D-06 Max=7.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 54 RMS=3.81D-07 Max=4.62D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=9.26D-08 Max=1.11D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.02D-08 Max=2.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.18D-09 Max=5.49D-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 0.000012619 0.000021836 0.000066917 2 6 0.000050271 0.000018010 -0.000052650 3 6 -0.000000002 -0.000016193 -0.000087019 4 6 0.000013231 -0.000009258 -0.000042041 5 6 -0.000019427 -0.000011156 0.000078698 6 6 0.000015459 0.000018313 0.000132370 7 1 0.000010967 -0.000020291 -0.000056780 8 1 -0.000001250 0.000003983 0.000009350 9 1 0.000007378 0.000006516 -0.000009037 10 6 -0.000020330 -0.000081419 -0.000143766 11 6 -0.000015526 -0.000021026 -0.000098950 12 1 -0.000005340 -0.000005295 0.000011030 13 1 -0.000014684 -0.000003713 0.000021695 14 1 -0.000001434 -0.000003800 -0.000010336 15 16 -0.000261481 0.000007598 0.000170877 16 8 -0.000003591 -0.000076733 -0.000147720 17 8 0.000231881 0.000129522 0.000187139 18 1 0.000004178 0.000041881 -0.000018136 19 1 -0.000002920 0.000001225 -0.000011642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261481 RMS 0.000075135 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 = 0.000000035 at pt 29 Maximum DWI gradient std dev = 0.089056848 at pt 285 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 14.25456 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001360 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765752 -1.139988 -0.433486 2 6 0 1.613819 -1.555163 0.141737 3 6 0 0.631926 -0.606426 0.667668 4 6 0 0.934321 0.819859 0.535156 5 6 0 2.180999 1.198748 -0.125910 6 6 0 3.058542 0.272879 -0.575683 7 1 0 -1.201694 -0.463983 1.803920 8 1 0 3.505236 -1.848513 -0.806975 9 1 0 1.384340 -2.614235 0.253011 10 6 0 -0.573624 -1.046870 1.138282 11 6 0 0.021360 1.772650 0.884643 12 1 0 2.378485 2.266264 -0.230990 13 1 0 3.995476 0.552214 -1.052468 14 1 0 0.135467 2.813890 0.607843 15 16 0 -1.942486 -0.165760 -0.591392 16 8 0 -1.424045 1.184476 -0.548695 17 8 0 -3.208697 -0.652751 -0.150423 18 1 0 -0.834720 -2.097138 1.157985 19 1 0 -0.820974 1.596411 1.543509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352850 0.000000 3 C 2.459764 1.463154 0.000000 4 C 2.851913 2.501445 1.463999 0.000000 5 C 2.430273 2.824421 2.507598 1.461085 0.000000 6 C 1.449876 2.437961 2.864884 2.458753 1.352631 7 H 4.604737 3.446831 2.161834 2.796529 4.234564 8 H 1.090109 2.136251 3.460240 3.940956 3.391645 9 H 2.133772 1.089346 2.183887 3.474928 3.913705 10 C 3.691959 2.456903 1.367048 2.474336 3.772125 11 C 4.213385 3.763267 2.465740 1.365083 2.452473 12 H 3.434172 3.914965 3.480000 2.182814 1.090703 13 H 2.181492 3.396977 3.951554 3.458735 2.137485 14 H 4.861678 4.635882 3.456676 2.149328 2.707633 15 S 4.810567 3.887830 2.899485 3.242927 4.368259 16 O 4.792787 4.148607 2.985613 2.620987 3.629779 17 O 6.000963 4.914912 3.927061 4.450079 5.698901 18 H 4.051212 2.705890 2.147949 3.467895 4.648205 19 H 4.925545 4.222038 2.780380 2.168149 3.457880 6 7 8 9 10 6 C 0.000000 7 H 4.935088 0.000000 8 H 2.180215 5.557777 0.000000 9 H 3.438767 3.703576 2.491606 0.000000 10 C 4.227534 1.085036 4.589527 2.659692 0.000000 11 C 3.688678 2.709882 5.302056 4.636964 2.892755 12 H 2.134215 4.940931 4.304965 5.004184 4.643997 13 H 1.087748 6.016825 2.462538 4.306821 5.313486 14 H 4.049918 3.736717 5.924108 5.581230 3.961015 15 S 5.020252 2.524921 5.705769 4.216137 2.375270 16 O 4.574420 2.881259 5.793405 4.791656 2.923698 17 O 6.349482 2.807695 6.851116 5.010605 2.959679 18 H 4.876482 1.794184 4.770545 2.451652 1.082415 19 H 4.614473 2.111395 6.009024 4.925276 2.685577 11 12 13 14 15 11 C 0.000000 12 H 2.654116 0.000000 13 H 4.586443 2.495486 0.000000 14 H 1.083429 2.456556 4.771947 0.000000 15 S 3.129345 4.971461 5.998955 3.825489 0.000000 16 O 2.118868 3.966162 5.479484 2.534689 1.446976 17 O 4.169796 6.304264 7.359737 4.876064 1.426501 18 H 3.972763 5.594034 5.935989 5.036081 2.831552 19 H 1.083831 3.719420 5.570245 1.809006 2.986777 16 17 18 19 16 O 0.000000 17 O 2.592105 0.000000 18 H 3.745537 3.071474 0.000000 19 H 2.216011 3.691796 3.713640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9974526 0.6881870 0.5905149 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9618416969 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= -0.008551 0.007198 0.006243 Rot= 0.999979 0.005712 -0.002456 0.001786 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.387193444124E-02 A.U. after 19 cycles NFock= 18 Conv=0.63D-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=1.42D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=7.93D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=8.34D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.64D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.56D-05 Max=6.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.23D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.93D-06 Max=9.25D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.05D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.74D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.24D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.72D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.78D-09 Max=4.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071940 0.000001658 -0.000121530 2 6 -0.000046955 -0.000057325 -0.000021047 3 6 0.000348870 0.000060340 0.000149409 4 6 0.000477907 -0.000055580 0.000237757 5 6 0.000131368 0.000080635 0.000052242 6 6 0.000088902 -0.000119930 -0.000124827 7 1 0.000084967 -0.000066490 -0.000016735 8 1 -0.000001639 -0.000001370 -0.000015137 9 1 0.000001121 -0.000007252 -0.000016140 10 6 0.000596361 -0.000319582 0.001385376 11 6 0.000924437 0.000611110 0.001370913 12 1 0.000023245 0.000002043 -0.000011163 13 1 -0.000001192 -0.000011961 -0.000023844 14 1 0.000202362 0.000050106 0.000265892 15 16 -0.001746820 0.000037379 -0.001594525 16 8 -0.001266932 0.000156397 -0.001500485 17 8 -0.000149243 -0.000417675 -0.000107410 18 1 0.000087255 -0.000030357 0.000151558 19 1 0.000174045 0.000087856 -0.000060302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746820 RMS 0.000528091 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 = 0.000003265 at pt 18 Maximum DWI gradient std dev = 0.068841921 at pt 26 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 0.26907 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765596 -1.141094 -0.434571 2 6 0 1.614673 -1.555890 0.140672 3 6 0 0.632708 -0.607244 0.670812 4 6 0 0.936597 0.822432 0.538701 5 6 0 2.184068 1.199024 -0.125993 6 6 0 3.059165 0.272939 -0.576918 7 1 0 -1.201309 -0.461697 1.803510 8 1 0 3.505011 -1.849026 -0.809172 9 1 0 1.384348 -2.614926 0.251210 10 6 0 -0.563296 -1.050166 1.153151 11 6 0 0.036524 1.777728 0.899766 12 1 0 2.381683 2.266501 -0.231679 13 1 0 3.995612 0.550751 -1.055696 14 1 0 0.157734 2.821088 0.635220 15 16 0 -1.949350 -0.164135 -0.598081 16 8 0 -1.435948 1.182982 -0.561235 17 8 0 -3.210070 -0.656495 -0.151389 18 1 0 -0.825532 -2.099932 1.174428 19 1 0 -0.819654 1.599466 1.539119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351881 0.000000 3 C 2.460910 1.464662 0.000000 4 C 2.854457 2.504922 1.467575 0.000000 5 C 2.430956 2.825752 2.510821 1.462813 0.000000 6 C 1.451183 2.438464 2.866923 2.460049 1.351578 7 H 4.605097 3.448485 2.160511 2.796314 4.235771 8 H 1.090059 2.135769 3.461575 3.943374 3.391494 9 H 2.133148 1.089415 2.184449 3.478299 3.915106 10 C 3.689261 2.454470 1.363545 2.476662 3.774000 11 C 4.212815 3.765606 2.468997 1.361282 2.449290 12 H 3.435150 3.916328 3.483075 2.183367 1.090747 13 H 2.181989 3.396778 3.953594 3.460272 2.136890 14 H 4.862538 4.639525 3.461261 2.147224 2.704915 15 S 4.817872 3.896793 2.910920 3.254885 4.377923 16 O 4.803159 4.159373 3.000364 2.639853 3.646122 17 O 6.001967 4.916539 3.930061 4.456265 5.704412 18 H 4.050240 2.705409 2.146674 3.471233 4.651010 19 H 4.925458 4.223491 2.780806 2.165418 3.457643 6 7 8 9 10 6 C 0.000000 7 H 4.935359 0.000000 8 H 2.180700 5.558798 0.000000 9 H 3.439559 3.705625 2.491631 0.000000 10 C 4.226815 1.084585 4.586939 2.656179 0.000000 11 C 3.685287 2.713670 5.301340 4.640330 2.901891 12 H 2.133650 4.941952 4.304989 5.005616 4.646605 13 H 1.087815 6.017317 2.461787 4.306764 5.312776 14 H 4.047301 3.740131 5.924567 5.585902 3.971744 15 S 5.027594 2.532933 5.712571 4.223886 2.402708 16 O 4.586334 2.889990 5.802380 4.799817 2.947472 17 O 6.352025 2.809750 6.851797 5.010610 2.976947 18 H 4.877356 1.794649 4.769825 2.449719 1.082233 19 H 4.613299 2.112807 6.009101 4.927213 2.689840 11 12 13 14 15 11 C 0.000000 12 H 2.649308 0.000000 13 H 4.582977 2.495510 0.000000 14 H 1.083179 2.450515 4.768955 0.000000 15 S 3.155641 4.979968 6.005251 3.856474 0.000000 16 O 2.157874 3.982075 5.490541 2.579674 1.442104 17 O 4.191747 6.310155 7.361865 4.904533 1.425260 18 H 3.981812 5.597240 5.936582 5.047177 2.855182 19 H 1.083324 3.718766 5.569529 1.806844 2.992344 16 17 18 19 16 O 0.000000 17 O 2.588273 0.000000 18 H 3.763331 3.086636 0.000000 19 H 2.228175 3.696115 3.717334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9829683 0.6852855 0.5889644 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5792520819 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000381 0.000088 0.000335 Rot= 1.000000 -0.000050 -0.000036 0.000034 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422901967664E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-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=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.75D-03 Max=8.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=4.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.35D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.57D-05 Max=2.45D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.50D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.83D-06 Max=1.98D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.05D-07 Max=4.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.02D-07 Max=9.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=2.32D-08 Max=2.02D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.37D-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 0.000043582 -0.000073881 -0.000187972 2 6 0.000023472 -0.000080759 -0.000083243 3 6 0.000356416 0.000024614 0.000340665 4 6 0.000535128 0.000117590 0.000422319 5 6 0.000332772 0.000066620 0.000063102 6 6 0.000119102 -0.000100242 -0.000188797 7 1 0.000065400 -0.000028130 -0.000000555 8 1 -0.000004326 -0.000005102 -0.000028374 9 1 -0.000000444 -0.000007855 -0.000022900 10 6 0.001164871 -0.000418920 0.002063063 11 6 0.001747486 0.000802661 0.002078975 12 1 0.000038600 0.000001807 -0.000009204 13 1 -0.000001102 -0.000018438 -0.000039043 14 1 0.000284986 0.000049376 0.000367557 15 16 -0.002650696 0.000342542 -0.002455663 16 8 -0.002052794 -0.000003138 -0.002297346 17 8 -0.000255132 -0.000716221 -0.000186989 18 1 0.000125562 -0.000038823 0.000225050 19 1 0.000127117 0.000086298 -0.000060646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650696 RMS 0.000820454 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 = 0.000002061 at pt 14 Maximum DWI gradient std dev = 0.038913502 at pt 25 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 = 0.26907 NET REACTION COORDINATE UP TO THIS POINT = 0.53814 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765480 -1.142153 -0.435873 2 6 0 1.615487 -1.556478 0.139707 3 6 0 0.633905 -0.607773 0.673967 4 6 0 0.939284 0.824750 0.542321 5 6 0 2.187300 1.199215 -0.125764 6 6 0 3.059905 0.272797 -0.578257 7 1 0 -1.199927 -0.459436 1.804378 8 1 0 3.504524 -1.849675 -0.811840 9 1 0 1.384199 -2.615455 0.249354 10 6 0 -0.553174 -1.052918 1.168028 11 6 0 0.051215 1.782549 0.914744 12 1 0 2.385193 2.266618 -0.232041 13 1 0 3.995703 0.549219 -1.059245 14 1 0 0.180695 2.827969 0.663459 15 16 0 -1.956501 -0.162629 -0.604880 16 8 0 -1.447622 1.181983 -0.573778 17 8 0 -3.211620 -0.660679 -0.152427 18 1 0 -0.815658 -2.102394 1.192137 19 1 0 -0.817406 1.602951 1.536016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351089 0.000000 3 C 2.461894 1.465939 0.000000 4 C 2.856670 2.507907 1.470616 0.000000 5 C 2.431555 2.826886 2.513526 1.464277 0.000000 6 C 1.452254 2.438864 2.868614 2.461175 1.350718 7 H 4.605354 3.449810 2.159345 2.796094 4.236730 8 H 1.090011 2.135384 3.462715 3.945473 3.391387 9 H 2.132626 1.089473 2.184954 3.481206 3.916298 10 C 3.686994 2.452367 1.360663 2.478826 3.775738 11 C 4.212515 3.767855 2.472072 1.358213 2.446589 12 H 3.435969 3.917487 3.485683 2.183867 1.090782 13 H 2.182379 3.396596 3.955293 3.461593 2.136399 14 H 4.863282 4.642878 3.465521 2.145464 2.702254 15 S 4.825468 3.905935 2.922979 3.267500 4.388081 16 O 4.813611 4.170236 3.015435 2.659062 3.662468 17 O 6.003156 4.918207 3.933673 4.463091 5.710364 18 H 4.049325 2.704830 2.145606 3.474227 4.653519 19 H 4.925548 4.225002 2.781499 2.163097 3.457279 6 7 8 9 10 6 C 0.000000 7 H 4.935512 0.000000 8 H 2.181085 5.559606 0.000000 9 H 3.440193 3.707320 2.491652 0.000000 10 C 4.226271 1.084183 4.584714 2.653092 0.000000 11 C 3.682475 2.717223 5.300895 4.643493 2.910208 12 H 2.133172 4.942819 4.304990 5.006832 4.649034 13 H 1.087877 6.017664 2.461130 4.306686 5.312237 14 H 4.044825 3.743641 5.924922 5.590239 3.981764 15 S 5.035339 2.542641 5.719419 4.231590 2.430051 16 O 4.598308 2.900212 5.811314 4.808044 2.971314 17 O 6.354898 2.813626 6.852381 5.010402 2.994126 18 H 4.878096 1.794940 4.769042 2.447743 1.082071 19 H 4.612267 2.114659 6.009338 4.929252 2.694231 11 12 13 14 15 11 C 0.000000 12 H 2.645164 0.000000 13 H 4.580035 2.495489 0.000000 14 H 1.082965 2.444759 4.765993 0.000000 15 S 3.181807 4.989044 6.011814 3.888440 0.000000 16 O 2.196108 3.997961 5.501441 2.625156 1.438021 17 O 4.213586 6.316623 7.364215 4.933978 1.424110 18 H 3.990137 5.600179 5.937084 5.057737 2.879841 19 H 1.082930 3.717946 5.568819 1.805057 2.999708 16 17 18 19 16 O 0.000000 17 O 2.585465 0.000000 18 H 3.782190 3.102745 0.000000 19 H 2.241789 3.702314 3.721269 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9685434 0.6822858 0.5873668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1894395198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000414 0.000091 0.000381 Rot= 1.000000 -0.000052 -0.000043 0.000036 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.470559982915E-02 A.U. after 15 cycles NFock= 14 Conv=0.41D-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=1.42D-02 Max=1.42D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.78D-03 Max=8.26D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.47D-04 Max=3.70D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.13D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.56D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.07D-06 Max=8.07D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.64D-06 Max=1.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.72D-07 Max=4.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=8.41D-08 Max=8.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.92D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.95D-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 0.000030944 -0.000112856 -0.000254462 2 6 0.000059861 -0.000075855 -0.000105516 3 6 0.000397681 0.000033065 0.000458105 4 6 0.000626822 0.000190860 0.000556441 5 6 0.000471283 0.000047549 0.000109920 6 6 0.000153890 -0.000113600 -0.000238862 7 1 0.000072232 -0.000012477 0.000022631 8 1 -0.000009133 -0.000008877 -0.000040780 9 1 -0.000002917 -0.000006246 -0.000026991 10 6 0.001457601 -0.000392173 0.002444780 11 6 0.002114356 0.000855397 0.002417693 12 1 0.000051332 0.000000146 -0.000003777 13 1 -0.000001344 -0.000022791 -0.000050538 14 1 0.000328996 0.000044396 0.000426972 15 16 -0.003261457 0.000472121 -0.002997072 16 8 -0.002433849 0.000012110 -0.002716275 17 8 -0.000336909 -0.000964540 -0.000233260 18 1 0.000152145 -0.000034816 0.000272915 19 1 0.000128467 0.000088588 -0.000041923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261457 RMS 0.000986880 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 = 0.000001375 at pt 14 Maximum DWI gradient std dev = 0.021717783 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26910 NET REACTION COORDINATE UP TO THIS POINT = 0.80724 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765372 -1.143193 -0.437446 2 6 0 1.616273 -1.556918 0.138843 3 6 0 0.635531 -0.608015 0.677248 4 6 0 0.942455 0.826847 0.546123 5 6 0 2.190783 1.199305 -0.125180 6 6 0 3.060790 0.272452 -0.579715 7 1 0 -1.197481 -0.457068 1.806610 8 1 0 3.503707 -1.850496 -0.815081 9 1 0 1.383881 -2.615809 0.247469 10 6 0 -0.543196 -1.055025 1.182960 11 6 0 0.065367 1.786987 0.929440 12 1 0 2.389143 2.266603 -0.231933 13 1 0 3.995788 0.547585 -1.063114 14 1 0 0.203685 2.834298 0.691894 15 16 0 -1.964002 -0.161162 -0.611866 16 8 0 -1.459096 1.181458 -0.586237 17 8 0 -3.213293 -0.665402 -0.153519 18 1 0 -0.805278 -2.104351 1.210867 19 1 0 -0.814027 1.606600 1.534497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350447 0.000000 3 C 2.462758 1.467021 0.000000 4 C 2.858582 2.510427 1.473168 0.000000 5 C 2.432069 2.827815 2.515771 1.465502 0.000000 6 C 1.453121 2.439170 2.870027 2.462156 1.350026 7 H 4.605514 3.450844 2.158281 2.795816 4.237419 8 H 1.089965 2.135080 3.463702 3.947284 3.391315 9 H 2.132188 1.089520 2.185400 3.483666 3.917276 10 C 3.685120 2.450588 1.358293 2.480758 3.777284 11 C 4.212406 3.769888 2.474818 1.355760 2.444379 12 H 3.436639 3.918433 3.487863 2.184302 1.090810 13 H 2.182684 3.396428 3.956715 3.462727 2.136001 14 H 4.863958 4.645864 3.469326 2.144036 2.699884 15 S 4.833404 3.915363 2.935825 3.280944 4.398860 16 O 4.824134 4.181188 3.030853 2.678700 3.678928 17 O 6.004443 4.919856 3.937882 4.470631 5.716815 18 H 4.048494 2.704223 2.144691 3.476834 4.655700 19 H 4.925649 4.226353 2.782197 2.161047 3.456776 6 7 8 9 10 6 C 0.000000 7 H 4.935546 0.000000 8 H 2.181394 5.560222 0.000000 9 H 3.440684 3.708707 2.491662 0.000000 10 C 4.225865 1.083781 4.582833 2.650436 0.000000 11 C 3.680207 2.720293 5.300643 4.646308 2.917474 12 H 2.132768 4.943471 4.304976 5.007826 4.651208 13 H 1.087931 6.017864 2.460580 4.306593 5.311834 14 H 4.042660 3.746858 5.925235 5.594107 3.990715 15 S 5.043569 2.554240 5.726342 4.239348 2.457454 16 O 4.610391 2.911859 5.820182 4.816307 2.995127 17 O 6.358092 2.819398 6.852751 5.009879 3.011212 18 H 4.878715 1.795070 4.768255 2.445841 1.081920 19 H 4.611296 2.116556 6.009564 4.931123 2.698366 11 12 13 14 15 11 C 0.000000 12 H 2.641732 0.000000 13 H 4.577619 2.495435 0.000000 14 H 1.082783 2.439664 4.763314 0.000000 15 S 3.207686 4.998826 6.018724 3.920642 0.000000 16 O 2.233367 4.013977 5.512256 2.670269 1.434648 17 O 4.235165 6.323772 7.366787 4.963704 1.423049 18 H 3.997467 5.602788 5.937506 5.067306 2.905337 19 H 1.082574 3.717011 5.568071 1.803596 3.009037 16 17 18 19 16 O 0.000000 17 O 2.583669 0.000000 18 H 3.801789 3.119401 0.000000 19 H 2.257072 3.710508 3.725047 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542318 0.6791793 0.5857231 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.7940167147 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000442 0.000092 0.000421 Rot= 1.000000 -0.000054 -0.000049 0.000038 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524134589597E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-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=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.38D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=9.77D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=3.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=6.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.53D-05 Max=2.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.66D-06 Max=7.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.50D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.94D-08 Max=7.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=1.53D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.48D-09 Max=2.66D-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 0.000016864 -0.000135076 -0.000313997 2 6 0.000078871 -0.000057754 -0.000107017 3 6 0.000442454 0.000056321 0.000536428 4 6 0.000703074 0.000220669 0.000642404 5 6 0.000570867 0.000024840 0.000166807 6 6 0.000182229 -0.000132374 -0.000271360 7 1 0.000079371 0.000001432 0.000045777 8 1 -0.000014956 -0.000012126 -0.000051956 9 1 -0.000005709 -0.000003654 -0.000028364 10 6 0.001586375 -0.000301196 0.002595931 11 6 0.002241337 0.000823484 0.002520324 12 1 0.000061464 -0.000001803 0.000004212 13 1 -0.000001296 -0.000025619 -0.000057855 14 1 0.000341177 0.000033769 0.000444972 15 16 -0.003613477 0.000543194 -0.003271206 16 8 -0.002580088 0.000056469 -0.002874117 17 8 -0.000381684 -0.001150108 -0.000263480 18 1 0.000165673 -0.000025805 0.000297796 19 1 0.000127453 0.000085336 -0.000015298 ------------------------------------------------------------------- Cartesian Forces: Max 0.003613477 RMS 0.001063319 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 = 0.000000924 at pt 33 Maximum DWI gradient std dev = 0.015045938 at pt 25 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26911 NET REACTION COORDINATE UP TO THIS POINT = 1.07635 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765230 -1.144234 -0.439308 2 6 0 1.617034 -1.557224 0.138081 3 6 0 0.637564 -0.607991 0.680708 4 6 0 0.946098 0.828771 0.550135 5 6 0 2.194554 1.199301 -0.124240 6 6 0 3.061816 0.271923 -0.581283 7 1 0 -1.194103 -0.454439 1.810013 8 1 0 3.502515 -1.851488 -0.818949 9 1 0 1.383395 -2.615994 0.245602 10 6 0 -0.533353 -1.056457 1.197866 11 6 0 0.079039 1.791029 0.943830 12 1 0 2.393590 2.266467 -0.231270 13 1 0 3.995896 0.545833 -1.067251 14 1 0 0.226312 2.839978 0.720024 15 16 0 -1.971829 -0.159700 -0.619006 16 8 0 -1.470432 1.181302 -0.598581 17 8 0 -3.215044 -0.670655 -0.154676 18 1 0 -0.794602 -2.105716 1.230293 19 1 0 -0.809639 1.610248 1.534481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349923 0.000000 3 C 2.463524 1.467940 0.000000 4 C 2.860242 2.512551 1.475306 0.000000 5 C 2.432508 2.828563 2.517631 1.466532 0.000000 6 C 1.453830 2.439397 2.871214 2.463016 1.349467 7 H 4.605603 3.451664 2.157294 2.795422 4.237829 8 H 1.089920 2.134839 3.464563 3.948854 3.391268 9 H 2.131818 1.089560 2.185785 3.485739 3.918065 10 C 3.683570 2.449097 1.356326 2.482422 3.778609 11 C 4.212417 3.771665 2.477192 1.353782 2.442604 12 H 3.437189 3.919192 3.489676 2.184672 1.090831 13 H 2.182929 3.396271 3.957911 3.463706 2.135679 14 H 4.864575 4.648456 3.472631 2.142873 2.697883 15 S 4.841625 3.925072 2.949434 3.295188 4.410264 16 O 4.834699 4.192212 3.046605 2.698786 3.695598 17 O 6.005744 4.921452 3.942637 4.478854 5.723758 18 H 4.047767 2.703656 2.143903 3.479061 4.657569 19 H 4.925718 4.227475 2.782788 2.159225 3.456213 6 7 8 9 10 6 C 0.000000 7 H 4.935459 0.000000 8 H 2.181646 5.560703 0.000000 9 H 3.441061 3.709878 2.491667 0.000000 10 C 4.225542 1.083393 4.581250 2.648185 0.000000 11 C 3.678398 2.722737 5.300520 4.648733 2.923651 12 H 2.132425 4.943856 4.304954 5.008624 4.653090 13 H 1.087978 6.017914 2.460128 4.306494 5.311514 14 H 4.040839 3.749513 5.925520 5.597458 3.998454 15 S 5.052258 2.567463 5.733286 4.247171 2.484837 16 O 4.622612 2.924609 5.828944 4.824565 3.018759 17 O 6.361558 2.826828 6.852826 5.009013 3.028148 18 H 4.879235 1.795102 4.767519 2.444109 1.081779 19 H 4.610394 2.118175 6.009735 4.932719 2.702029 11 12 13 14 15 11 C 0.000000 12 H 2.638947 0.000000 13 H 4.575667 2.495361 0.000000 14 H 1.082623 2.435357 4.761009 0.000000 15 S 3.233243 5.009342 6.025981 3.952580 0.000000 16 O 2.269727 4.030281 5.523062 2.714566 1.431818 17 O 4.256476 6.331613 7.369551 4.993253 1.422062 18 H 4.003740 5.605061 5.937869 5.075680 2.931339 19 H 1.082266 3.716069 5.567329 1.802435 3.020084 16 17 18 19 16 O 0.000000 17 O 2.582724 0.000000 18 H 3.821781 3.136252 0.000000 19 H 2.273895 3.720449 3.728423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9401151 0.6759792 0.5840409 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.3959208915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000461 0.000092 0.000451 Rot= 1.000000 -0.000055 -0.000054 0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.579659873705E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.82D-03 Max=8.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.02D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=3.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.73D-05 Max=6.81D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.49D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.32D-06 Max=6.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.39D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.39D-07 Max=3.39D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=7.55D-08 Max=6.60D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.93D-09 Max=2.60D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000593 -0.000146935 -0.000365065 2 6 0.000086850 -0.000036055 -0.000096155 3 6 0.000483664 0.000084114 0.000588550 4 6 0.000762221 0.000226276 0.000694403 5 6 0.000641071 0.000003590 0.000223291 6 6 0.000203498 -0.000150670 -0.000289103 7 1 0.000085382 0.000013398 0.000064426 8 1 -0.000021142 -0.000014647 -0.000061642 9 1 -0.000008297 -0.000000898 -0.000027670 10 6 0.001607139 -0.000183369 0.002593646 11 6 0.002222135 0.000747274 0.002477019 12 1 0.000069565 -0.000003622 0.000013343 13 1 -0.000000870 -0.000027425 -0.000061500 14 1 0.000331611 0.000022086 0.000434160 15 16 -0.003774619 0.000577113 -0.003355435 16 8 -0.002586758 0.000103757 -0.002863930 17 8 -0.000395870 -0.001278398 -0.000283512 18 1 0.000168448 -0.000014286 0.000304140 19 1 0.000126563 0.000078697 0.000011035 ------------------------------------------------------------------- Cartesian Forces: Max 0.003774619 RMS 0.001080472 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 = 0.000000609 at pt 67 Maximum DWI gradient std dev = 0.011736085 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.34547 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.765014 -1.145290 -0.441479 2 6 0 1.617775 -1.557408 0.137427 3 6 0 0.639991 -0.607723 0.684396 4 6 0 0.950211 0.830564 0.554380 5 6 0 2.198645 1.199213 -0.122941 6 6 0 3.062980 0.271227 -0.582947 7 1 0 -1.189907 -0.451444 1.814414 8 1 0 3.500905 -1.852650 -0.823497 9 1 0 1.382749 -2.616022 0.243794 10 6 0 -0.523647 -1.057207 1.212669 11 6 0 0.092281 1.794683 0.957886 12 1 0 2.398592 2.266221 -0.229984 13 1 0 3.996055 0.543949 -1.071598 14 1 0 0.248279 2.844982 0.747427 15 16 0 -1.979959 -0.158222 -0.626268 16 8 0 -1.481697 1.181441 -0.610784 17 8 0 -3.216833 -0.676425 -0.155914 18 1 0 -0.783835 -2.106426 1.250094 19 1 0 -0.804334 1.613776 1.535882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349493 0.000000 3 C 2.464203 1.468720 0.000000 4 C 2.861685 2.514339 1.477095 0.000000 5 C 2.432886 2.829163 2.519169 1.467397 0.000000 6 C 1.454412 2.439562 2.872210 2.463770 1.349014 7 H 4.605635 3.452321 2.156361 2.794877 4.237960 8 H 1.089877 2.134648 3.465316 3.950218 3.391243 9 H 2.131504 1.089594 2.186111 3.487478 3.918699 10 C 3.682290 2.447864 1.354682 2.483804 3.779704 11 C 4.212500 3.773168 2.479180 1.352178 2.441217 12 H 3.437645 3.919797 3.491178 2.184982 1.090845 13 H 2.183126 3.396124 3.958918 3.464552 2.135417 14 H 4.865153 4.650662 3.475425 2.141928 2.696298 15 S 4.850074 3.935053 2.963787 3.310215 4.422296 16 O 4.845297 4.203313 3.062705 2.719357 3.712577 17 O 6.006986 4.922968 3.947903 4.487738 5.731188 18 H 4.047163 2.703180 2.143223 3.480926 4.659148 19 H 4.925712 4.228320 2.783192 2.157590 3.455639 6 7 8 9 10 6 C 0.000000 7 H 4.935245 0.000000 8 H 2.181856 5.561085 0.000000 9 H 3.441349 3.710903 2.491673 0.000000 10 C 4.225266 1.083027 4.579926 2.646312 0.000000 11 C 3.676974 2.724469 5.300479 4.650757 2.928747 12 H 2.132135 4.943946 4.304934 5.009262 4.654665 13 H 1.088019 6.017813 2.459759 4.306396 5.311241 14 H 4.039388 3.751435 5.925801 5.600288 4.004921 15 S 5.061377 2.582071 5.740196 4.255066 2.512112 16 O 4.635015 2.938204 5.837575 4.832813 3.042102 17 O 6.365254 2.835707 6.852531 5.007789 3.044875 18 H 4.879678 1.795081 4.766883 2.442623 1.081647 19 H 4.609554 2.119288 6.009813 4.933964 2.705069 11 12 13 14 15 11 C 0.000000 12 H 2.636751 0.000000 13 H 4.574122 2.495280 0.000000 14 H 1.082477 2.431901 4.759142 0.000000 15 S 3.258459 5.020625 6.033581 3.983882 0.000000 16 O 2.305254 4.047024 5.533942 2.757702 1.429406 17 O 4.277518 6.340162 7.372486 5.022283 1.421135 18 H 4.008942 5.607006 5.938189 5.082752 2.957524 19 H 1.082000 3.715199 5.566616 1.801533 3.032649 16 17 18 19 16 O 0.000000 17 O 2.582493 0.000000 18 H 3.841868 3.152974 0.000000 19 H 2.292140 3.731935 3.731219 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262457 0.6726975 0.5823243 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.9972098715 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000473 0.000092 0.000472 Rot= 1.000000 -0.000055 -0.000059 0.000042 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.634621723339E-02 A.U. after 14 cycles NFock= 13 Conv=0.75D-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=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.84D-03 Max=8.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=2.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.59D-05 Max=6.78D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.02D-06 Max=6.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.32D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.26D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=7.25D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=9.73D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.67D-09 Max=2.43D-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 -0.000021258 -0.000152515 -0.000406415 2 6 0.000088340 -0.000015833 -0.000078661 3 6 0.000516805 0.000109840 0.000622427 4 6 0.000803537 0.000219796 0.000722129 5 6 0.000688898 -0.000014211 0.000273305 6 6 0.000217601 -0.000165244 -0.000294763 7 1 0.000089111 0.000023577 0.000077690 8 1 -0.000027235 -0.000016358 -0.000069646 9 1 -0.000010427 0.000001590 -0.000025549 10 6 0.001560255 -0.000062960 0.002492414 11 6 0.002121432 0.000653952 0.002347030 12 1 0.000075910 -0.000005164 0.000022488 13 1 -0.000000133 -0.000028496 -0.000062207 14 1 0.000308832 0.000012213 0.000404685 15 16 -0.003796507 0.000585787 -0.003309265 16 8 -0.002515709 0.000142688 -0.002749653 17 8 -0.000386926 -0.001356224 -0.000296569 18 1 0.000163096 -0.000002440 0.000296511 19 1 0.000124379 0.000070001 0.000034049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003796507 RMS 0.001059671 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= -0.0000083232 Current lowest Hessian eigenvalue = 0.0000446194 Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000388 at pt 33 Maximum DWI gradient std dev = 0.009877864 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 = 0.26912 NET REACTION COORDINATE UP TO THIS POINT = 1.61460 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764692 -1.146372 -0.443971 2 6 0 1.618499 -1.557488 0.136888 3 6 0 0.642801 -0.607231 0.688349 4 6 0 0.954791 0.832257 0.558878 5 6 0 2.203083 1.199051 -0.121283 6 6 0 3.064277 0.270373 -0.584695 7 1 0 -1.184997 -0.448021 1.819655 8 1 0 3.498840 -1.853975 -0.828765 9 1 0 1.381950 -2.615908 0.242085 10 6 0 -0.514091 -1.057288 1.227295 11 6 0 0.105143 1.797978 0.971582 12 1 0 2.404196 2.265878 -0.228030 13 1 0 3.996288 0.541917 -1.076104 14 1 0 0.269382 2.849338 0.773768 15 16 0 -1.988360 -0.156723 -0.633622 16 8 0 -1.492961 1.181822 -0.622815 17 8 0 -3.218628 -0.682692 -0.157243 18 1 0 -0.773160 -2.106455 1.269965 19 1 0 -0.798200 1.617118 1.538590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349138 0.000000 3 C 2.464800 1.469382 0.000000 4 C 2.862940 2.515844 1.478590 0.000000 5 C 2.433216 2.829646 2.520444 1.468124 0.000000 6 C 1.454895 2.439679 2.873043 2.464428 1.348647 7 H 4.605620 3.452855 2.155469 2.794166 4.237826 8 H 1.089835 2.134495 3.465972 3.951403 3.391236 9 H 2.131241 1.089622 2.186384 3.488935 3.919210 10 C 3.681234 2.446860 1.353297 2.484909 3.780576 11 C 4.212623 3.774403 2.480793 1.350868 2.440168 12 H 3.438028 3.920283 3.492423 2.185239 1.090854 13 H 2.183287 3.395988 3.959762 3.465281 2.135203 14 H 4.865712 4.652510 3.477730 2.141162 2.695136 15 S 4.858691 3.945284 2.978855 3.326000 4.434953 16 O 4.855933 4.214517 3.079179 2.740453 3.729955 17 O 6.008106 4.924386 3.953651 4.497257 5.739093 18 H 4.046695 2.702825 2.142638 3.482455 4.660468 19 H 4.925609 4.228868 2.783365 2.156111 3.455091 6 7 8 9 10 6 C 0.000000 7 H 4.934908 0.000000 8 H 2.182033 5.561399 0.000000 9 H 3.441571 3.711829 2.491683 0.000000 10 C 4.225009 1.082687 4.578832 2.644788 0.000000 11 C 3.675874 2.725473 5.300490 4.652397 2.932811 12 H 2.131891 4.943740 4.304918 5.009774 4.655942 13 H 1.088055 6.017567 2.459458 4.306304 5.310990 14 H 4.038306 3.752555 5.926100 5.602625 4.010142 15 S 5.070892 2.597848 5.747009 4.263032 2.539193 16 O 4.647646 2.952438 5.846072 4.841066 3.065078 17 O 6.369140 2.845848 6.851804 5.006206 3.061338 18 H 4.880062 1.795041 4.766382 2.441430 1.081522 19 H 4.608773 2.119766 6.009775 4.934824 2.707409 11 12 13 14 15 11 C 0.000000 12 H 2.635079 0.000000 13 H 4.572933 2.495201 0.000000 14 H 1.082341 2.429291 4.757735 0.000000 15 S 3.283335 5.032698 6.041515 4.014292 0.000000 16 O 2.340018 4.064341 5.544980 2.799447 1.427319 17 O 4.298304 6.349427 7.375567 5.050567 1.420260 18 H 4.013110 5.608643 5.938481 5.088515 2.983591 19 H 1.081775 3.714455 5.565950 1.800847 3.046554 16 17 18 19 16 O 0.000000 17 O 2.582846 0.000000 18 H 3.861799 3.169280 0.000000 19 H 2.311676 3.744789 3.733334 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9126551 0.6693462 0.5805756 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5993247285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000480 0.000092 0.000484 Rot= 1.000000 -0.000054 -0.000062 0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.687495454679E-02 A.U. after 14 cycles NFock= 13 Conv=0.66D-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=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.86D-03 Max=8.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=2.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.41D-05 Max=2.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.77D-06 Max=6.33D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=9.32D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.14D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=7.03D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=9.48D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.66D-09 Max=1.73D-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 -0.000043524 -0.000154057 -0.000437320 2 6 0.000086142 0.000000869 -0.000058281 3 6 0.000540180 0.000130644 0.000641965 4 6 0.000827970 0.000207759 0.000732021 5 6 0.000718905 -0.000028227 0.000314207 6 6 0.000225176 -0.000175198 -0.000291020 7 1 0.000090390 0.000031813 0.000085944 8 1 -0.000032888 -0.000017262 -0.000075804 9 1 -0.000012023 0.000003640 -0.000022568 10 6 0.001472952 0.000045497 0.002331780 11 6 0.001979908 0.000560726 0.002170014 12 1 0.000080639 -0.000006444 0.000030853 13 1 0.000000760 -0.000029011 -0.000060763 14 1 0.000279614 0.000005422 0.000365000 15 16 -0.003719469 0.000574848 -0.003178160 16 8 -0.002405362 0.000171471 -0.002575177 17 8 -0.000362340 -0.001391433 -0.000304258 18 1 0.000152259 0.000008218 0.000279262 19 1 0.000120711 0.000060726 0.000052307 ------------------------------------------------------------------- Cartesian Forces: Max 0.003719469 RMS 0.001015582 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 = 0.000000235 at pt 33 Maximum DWI gradient std dev = 0.008538028 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 1.88373 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.764237 -1.147488 -0.446788 2 6 0 1.619207 -1.557481 0.136471 3 6 0 0.645982 -0.606537 0.692589 4 6 0 0.959828 0.833880 0.563640 5 6 0 2.207882 1.198822 -0.119270 6 6 0 3.065701 0.269373 -0.586510 7 1 0 -1.179469 -0.444152 1.825597 8 1 0 3.496292 -1.855455 -0.834772 9 1 0 1.381008 -2.615670 0.240504 10 6 0 -0.504699 -1.056734 1.241672 11 6 0 0.117674 1.800965 0.984891 12 1 0 2.410435 2.265444 -0.225379 13 1 0 3.996612 0.539728 -1.080723 14 1 0 0.289521 2.853117 0.798804 15 16 0 -1.996999 -0.155207 -0.641037 16 8 0 -1.504293 1.182407 -0.634646 17 8 0 -3.220401 -0.689425 -0.158670 18 1 0 -0.762735 -2.105807 1.289627 19 1 0 -0.791322 1.620256 1.542473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348843 0.000000 3 C 2.465322 1.469942 0.000000 4 C 2.864031 2.517113 1.479841 0.000000 5 C 2.433510 2.830043 2.521501 1.468736 0.000000 6 C 1.455300 2.439762 2.873735 2.464998 1.348348 7 H 4.605566 3.453294 2.154611 2.793295 4.237455 8 H 1.089796 2.134374 3.466540 3.952433 3.391246 9 H 2.131021 1.089645 2.186609 3.490158 3.919630 10 C 3.680364 2.446057 1.352123 2.485757 3.781242 11 C 4.212764 3.775391 2.482059 1.349789 2.439410 12 H 3.438358 3.920680 3.493456 2.185449 1.090858 13 H 2.183419 3.395865 3.960465 3.465906 2.135029 14 H 4.866267 4.654043 3.479590 2.140545 2.694376 15 S 4.867414 3.955735 2.994596 3.342509 4.448219 16 O 4.866626 4.225856 3.096055 2.762110 3.747816 17 O 6.009053 4.925691 3.959852 4.507383 5.747459 18 H 4.046362 2.702606 2.142137 3.483682 4.661559 19 H 4.925400 4.229125 2.783298 2.154769 3.454594 6 7 8 9 10 6 C 0.000000 7 H 4.934456 0.000000 8 H 2.182186 5.561663 0.000000 9 H 3.441745 3.712688 2.491701 0.000000 10 C 4.224756 1.082377 4.577938 2.643579 0.000000 11 C 3.675043 2.725788 5.300533 4.653686 2.935937 12 H 2.131688 4.943261 4.304911 5.010194 4.656943 13 H 1.088087 6.017187 2.459210 4.306223 5.310745 14 H 4.037574 3.752895 5.926432 5.604522 4.014206 15 S 5.080765 2.614599 5.753662 4.271057 2.565990 16 O 4.660557 2.967155 5.854444 4.849355 3.087639 17 O 6.373180 2.857075 6.850599 5.004270 3.077484 18 H 4.880399 1.795001 4.766032 2.440544 1.081406 19 H 4.608045 2.119575 6.009617 4.935302 2.709041 11 12 13 14 15 11 C 0.000000 12 H 2.633866 0.000000 13 H 4.572050 2.495128 0.000000 14 H 1.082212 2.427465 4.756775 0.000000 15 S 3.307883 5.045572 6.049762 4.043677 0.000000 16 O 2.374088 4.082348 5.556255 2.839686 1.425486 17 O 4.318856 6.359404 7.378772 5.077983 1.419430 18 H 4.016324 5.609999 5.938754 5.093042 3.009271 19 H 1.081585 3.713868 5.565339 1.800336 3.061640 16 17 18 19 16 O 0.000000 17 O 2.583668 0.000000 18 H 3.881378 3.184937 0.000000 19 H 2.332357 3.758848 3.734742 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8993597 0.6659373 0.5787955 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.2032255554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000482 0.000093 0.000488 Rot= 1.000000 -0.000053 -0.000064 0.000045 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.737427326641E-02 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.88D-03 Max=9.04D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.14D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=2.40D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.48D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.37D-05 Max=2.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.56D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.23D-06 Max=9.27D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.04D-07 Max=2.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.86D-08 Max=5.69D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.14D-08 Max=9.14D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.64D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065426 -0.000152795 -0.000457333 2 6 0.000081927 0.000013734 -0.000037713 3 6 0.000553202 0.000145807 0.000649013 4 6 0.000837123 0.000193671 0.000728382 5 6 0.000734406 -0.000038978 0.000345230 6 6 0.000227228 -0.000180727 -0.000280338 7 1 0.000089514 0.000037941 0.000090021 8 1 -0.000037841 -0.000017433 -0.000079984 9 1 -0.000013107 0.000005233 -0.000019197 10 6 0.001363820 0.000134620 0.002140018 11 6 0.001823083 0.000477414 0.001972524 12 1 0.000083856 -0.000007542 0.000037945 13 1 0.000001668 -0.000029080 -0.000057881 14 1 0.000248781 0.000001714 0.000321499 15 16 -0.003574856 0.000548177 -0.002995977 16 8 -0.002279088 0.000191394 -0.002370356 17 8 -0.000328376 -0.001392072 -0.000307438 18 1 0.000138267 0.000016845 0.000256197 19 1 0.000115818 0.000052076 0.000065388 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574856 RMS 0.000958260 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 = 0.000000129 at pt 33 Maximum DWI gradient std dev = 0.007512811 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.15285 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.763631 -1.148642 -0.449921 2 6 0 1.619900 -1.557398 0.136180 3 6 0 0.649511 -0.605658 0.697120 4 6 0 0.965307 0.835454 0.568666 5 6 0 2.213050 1.198533 -0.116908 6 6 0 3.067246 0.268235 -0.588375 7 1 0 -1.173418 -0.439856 1.832119 8 1 0 3.493252 -1.857078 -0.841510 9 1 0 1.379934 -2.615319 0.239077 10 6 0 -0.495492 -1.055597 1.255739 11 6 0 0.129927 1.803705 0.997793 12 1 0 2.417328 2.264924 -0.222025 13 1 0 3.997038 0.537375 -1.085413 14 1 0 0.308687 2.856415 0.822392 15 16 0 -2.005835 -0.153688 -0.648487 16 8 0 -1.515762 1.183174 -0.646251 17 8 0 -3.222129 -0.696589 -0.160199 18 1 0 -0.752680 -2.104517 1.308843 19 1 0 -0.783782 1.623218 1.547380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348598 0.000000 3 C 2.465773 1.470414 0.000000 4 C 2.864982 2.518189 1.480889 0.000000 5 C 2.433776 2.830378 2.522380 1.469252 0.000000 6 C 1.455641 2.439821 2.874305 2.465488 1.348105 7 H 4.605479 3.453655 2.153783 2.792288 4.236885 8 H 1.089758 2.134276 3.467031 3.953332 3.391272 9 H 2.130839 1.089664 2.186792 3.491186 3.919984 10 C 3.679649 2.445425 1.351122 2.486378 3.781728 11 C 4.212911 3.776164 2.483023 1.348896 2.438892 12 H 3.438647 3.921014 3.494316 2.185622 1.090857 13 H 2.183529 3.395755 3.961046 3.466442 2.134887 14 H 4.866828 4.655310 3.481064 2.140049 2.693967 15 S 4.876183 3.966366 3.010946 3.359694 4.462070 16 O 4.877408 4.237371 3.113354 2.784355 3.766229 17 O 6.009793 4.926873 3.966467 4.518077 5.756260 18 H 4.046157 2.702520 2.141710 3.484648 4.662453 19 H 4.925094 4.229124 2.783012 2.153547 3.454160 6 7 8 9 10 6 C 0.000000 7 H 4.933905 0.000000 8 H 2.182318 5.561890 0.000000 9 H 3.441886 3.713493 2.491728 0.000000 10 C 4.224499 1.082097 4.577217 2.642643 0.000000 11 C 3.674431 2.725505 5.300597 4.654669 2.938247 12 H 2.131520 4.942550 4.304913 5.010546 4.657700 13 H 1.088115 6.016692 2.459003 4.306156 5.310497 14 H 4.037152 3.752544 5.926807 5.606042 4.017254 15 S 5.090951 2.632150 5.760100 4.279115 2.592421 16 O 4.673802 2.982238 5.862720 4.857717 3.109761 17 O 6.377339 2.869226 6.848888 5.001993 3.093269 18 H 4.880699 1.794975 4.765835 2.439951 1.081296 19 H 4.607369 2.118765 6.009349 4.935435 2.710021 11 12 13 14 15 11 C 0.000000 12 H 2.633036 0.000000 13 H 4.571420 2.495065 0.000000 14 H 1.082090 2.426321 4.756217 0.000000 15 S 3.332132 5.059241 6.058296 4.072003 0.000000 16 O 2.407537 4.101140 5.567843 2.878413 1.423859 17 O 4.339204 6.370075 7.382076 5.104506 1.418639 18 H 4.018700 5.611107 5.939013 5.096468 3.034349 19 H 1.081428 3.713447 5.564790 1.799965 3.077764 16 17 18 19 16 O 0.000000 17 O 2.584848 0.000000 18 H 3.900462 3.199769 0.000000 19 H 2.354029 3.773972 3.735489 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8863655 0.6624832 0.5769843 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8095186138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000482 0.000095 0.000486 Rot= 1.000000 -0.000051 -0.000066 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784010991202E-02 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.70D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.89D-03 Max=9.25D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.20D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.45D-05 Max=6.52D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.33D-05 Max=2.33D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.38D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=9.46D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.73D-08 Max=5.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.61D-09 Max=2.23D-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 -0.000085171 -0.000149504 -0.000466500 2 6 0.000076529 0.000023271 -0.000018911 3 6 0.000555982 0.000155715 0.000644614 4 6 0.000832950 0.000179401 0.000714176 5 6 0.000738018 -0.000047229 0.000366550 6 6 0.000224980 -0.000182448 -0.000264755 7 1 0.000086888 0.000041975 0.000090886 8 1 -0.000041896 -0.000016990 -0.000082102 9 1 -0.000013765 0.000006423 -0.000015807 10 6 0.001245594 0.000202082 0.001936916 11 6 0.001666519 0.000408418 0.001772164 12 1 0.000085672 -0.000008548 0.000043517 13 1 0.000002494 -0.000028793 -0.000054126 14 1 0.000219393 0.000000437 0.000278585 15 16 -0.003387074 0.000509374 -0.002787291 16 8 -0.002150435 0.000204418 -0.002155212 17 8 -0.000289795 -0.001365944 -0.000306690 18 1 0.000122978 0.000023158 0.000230384 19 1 0.000110139 0.000044783 0.000073602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387074 RMS 0.000894549 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 = 0.000000058 at pt 33 Maximum DWI gradient std dev = 0.006710334 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.42198 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762865 -1.149835 -0.453346 2 6 0 1.620574 -1.557251 0.136012 3 6 0 0.653358 -0.604611 0.701928 4 6 0 0.971202 0.836997 0.573948 5 6 0 2.218587 1.198187 -0.114209 6 6 0 3.068906 0.266967 -0.590274 7 1 0 -1.166930 -0.435178 1.839113 8 1 0 3.489727 -1.858832 -0.848934 9 1 0 1.378735 -2.614868 0.237812 10 6 0 -0.486488 -1.053940 1.269441 11 6 0 0.141959 1.806268 1.010274 12 1 0 2.424875 2.264318 -0.217984 13 1 0 3.997574 0.534855 -1.090138 14 1 0 0.326948 2.859340 0.844480 15 16 0 -2.014826 -0.152183 -0.655946 16 8 0 -1.527434 1.184106 -0.657604 17 8 0 -3.223793 -0.704139 -0.161830 18 1 0 -0.743079 -2.102642 1.327425 19 1 0 -0.775659 1.626065 1.553149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348392 0.000000 3 C 2.466161 1.470813 0.000000 4 C 2.865815 2.519106 1.481769 0.000000 5 C 2.434021 2.830665 2.523113 1.469689 0.000000 6 C 1.455932 2.439862 2.874771 2.465910 1.347907 7 H 4.605366 3.453951 2.152985 2.791180 4.236163 8 H 1.089722 2.134198 3.467453 3.954119 3.391309 9 H 2.130689 1.089680 2.186940 3.492054 3.920287 10 C 3.679061 2.444932 1.350265 2.486808 3.782062 11 C 4.213061 3.776757 2.483736 1.348151 2.438567 12 H 3.438906 3.921301 3.495034 2.185764 1.090853 13 H 2.183619 3.395656 3.961523 3.466900 2.134769 14 H 4.867395 4.656358 3.482215 2.139654 2.693847 15 S 4.884945 3.977127 3.027824 3.377496 4.476468 16 O 4.888319 4.249096 3.131084 2.807202 3.785254 17 O 6.010300 4.927920 3.973447 4.529288 5.765467 18 H 4.046064 2.702549 2.141350 3.485394 4.663180 19 H 4.924713 4.228913 2.782549 2.152437 3.453791 6 7 8 9 10 6 C 0.000000 7 H 4.933279 0.000000 8 H 2.182433 5.562090 0.000000 9 H 3.442002 3.714246 2.491765 0.000000 10 C 4.224236 1.081847 4.576642 2.641933 0.000000 11 C 3.673993 2.724747 5.300675 4.655400 2.939882 12 H 2.131382 4.941659 4.304924 5.010849 4.658252 13 H 1.088141 6.016110 2.458826 4.306103 5.310244 14 H 4.036986 3.751642 5.927222 5.607250 4.019457 15 S 5.101405 2.650346 5.766281 4.287176 2.618415 16 O 4.687432 2.997606 5.870944 4.866188 3.131441 17 O 6.381589 2.882151 6.846662 4.999386 3.108655 18 H 4.880968 1.794968 4.765777 2.439616 1.081193 19 H 4.606744 2.117449 6.008995 4.935284 2.710449 11 12 13 14 15 11 C 0.000000 12 H 2.632515 0.000000 13 H 4.570994 2.495010 0.000000 14 H 1.081975 2.425733 4.755993 0.000000 15 S 3.356120 5.073681 6.067083 4.099324 0.000000 16 O 2.440446 4.120785 5.579814 2.915716 1.422400 17 O 4.359387 6.381406 7.385459 5.130186 1.417888 18 H 4.020380 5.612002 5.939259 5.098967 3.058658 19 H 1.081300 3.713179 5.564302 1.799701 3.094802 16 17 18 19 16 O 0.000000 17 O 2.586290 0.000000 18 H 3.918962 3.213664 0.000000 19 H 2.376536 3.790034 3.735675 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8736718 0.6589958 0.5751418 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.4185549987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000479 0.000097 0.000479 Rot= 1.000000 -0.000050 -0.000067 0.000049 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.827130538323E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.73D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.44D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=2.13D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.42D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.29D-05 Max=2.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.22D-06 Max=6.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=9.63D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.88D-07 Max=2.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.61D-08 Max=5.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.44D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.58D-09 Max=2.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000101451 -0.000144729 -0.000465306 2 6 0.000070269 0.000030242 -0.000003246 3 6 0.000549214 0.000161233 0.000629816 4 6 0.000817632 0.000165914 0.000691600 5 6 0.000731954 -0.000053662 0.000378745 6 6 0.000219719 -0.000181136 -0.000245833 7 1 0.000083038 0.000044111 0.000089438 8 1 -0.000044930 -0.000016076 -0.000082199 9 1 -0.000014119 0.000007291 -0.000012686 10 6 0.001126773 0.000248934 0.001735810 11 6 0.001519074 0.000354349 0.001580227 12 1 0.000086217 -0.000009519 0.000047486 13 1 0.000003202 -0.000028230 -0.000049900 14 1 0.000193076 0.000000740 0.000238951 15 16 -0.003174962 0.000462160 -0.002569386 16 8 -0.002026588 0.000212286 -0.001942814 17 8 -0.000249971 -0.001320311 -0.000302514 18 1 0.000107744 0.000027279 0.000204108 19 1 0.000104110 0.000039123 0.000077705 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174962 RMS 0.000829040 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.006095375 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 2.69112 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761941 -1.151067 -0.457028 2 6 0 1.621222 -1.557045 0.135956 3 6 0 0.657483 -0.603411 0.706980 4 6 0 0.977481 0.838525 0.579463 5 6 0 2.224481 1.197784 -0.111192 6 6 0 3.070678 0.265576 -0.592184 7 1 0 -1.160087 -0.430178 1.846489 8 1 0 3.485742 -1.860704 -0.856963 9 1 0 1.377411 -2.614324 0.236708 10 6 0 -0.477701 -1.051832 1.282740 11 6 0 0.153828 1.808722 1.022336 12 1 0 2.433064 2.263623 -0.213293 13 1 0 3.998226 0.532169 -1.094863 14 1 0 0.344427 2.861996 0.865095 15 16 0 -2.023932 -0.150714 -0.663395 16 8 0 -1.539368 1.185193 -0.668684 17 8 0 -3.225379 -0.712031 -0.163559 18 1 0 -0.733981 -2.100252 1.345240 19 1 0 -0.767020 1.628876 1.559626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348217 0.000000 3 C 2.466493 1.471149 0.000000 4 C 2.866547 2.519893 1.482511 0.000000 5 C 2.434249 2.830916 2.523725 1.470061 0.000000 6 C 1.456182 2.439890 2.875148 2.466273 1.347744 7 H 4.605234 3.454190 2.152220 2.790011 4.235337 8 H 1.089688 2.134135 3.467817 3.954811 3.391357 9 H 2.130567 1.089694 2.187059 3.492792 3.920552 10 C 3.678577 2.444551 1.349528 2.487088 3.782275 11 C 4.213209 3.777209 2.484251 1.347525 2.438388 12 H 3.439139 3.921552 3.495636 2.185884 1.090846 13 H 2.183693 3.395568 3.961911 3.467293 2.134671 14 H 4.867963 4.657228 3.483109 2.139340 2.693945 15 S 4.893657 3.987966 3.045135 3.395846 4.491368 16 O 4.899405 4.261061 3.149240 2.830650 3.804933 17 O 6.010564 4.928823 3.980735 4.540962 5.775041 18 H 4.046059 2.702669 2.141047 3.485962 4.663768 19 H 4.924281 4.228549 2.781962 2.151431 3.453483 6 7 8 9 10 6 C 0.000000 7 H 4.932603 0.000000 8 H 2.182534 5.562264 0.000000 9 H 3.442098 3.714941 2.491810 0.000000 10 C 4.223967 1.081627 4.576187 2.641403 0.000000 11 C 3.673689 2.723652 5.300765 4.655933 2.940988 12 H 2.131268 4.940648 4.304941 5.011115 4.658638 13 H 1.088165 6.015468 2.458674 4.306062 5.309988 14 H 4.037016 3.750348 5.927667 5.608209 4.020991 15 S 5.112085 2.669053 5.772178 4.295194 2.643914 16 O 4.701496 3.013200 5.879172 4.874799 3.152693 17 O 6.385903 2.895714 6.843931 4.996460 3.123616 18 H 4.881207 1.794983 4.765831 2.439486 1.081097 19 H 4.606169 2.115773 6.008581 4.934921 2.710455 11 12 13 14 15 11 C 0.000000 12 H 2.632229 0.000000 13 H 4.570724 2.494961 0.000000 14 H 1.081867 2.425567 4.756025 0.000000 15 S 3.379899 5.088853 6.076091 4.125751 0.000000 16 O 2.472903 4.141329 5.592228 2.951750 1.421084 17 O 4.379450 6.393353 7.388899 5.155124 1.417176 18 H 4.021511 5.612718 5.939489 5.100726 3.082091 19 H 1.081196 3.713042 5.563869 1.799520 3.112649 16 17 18 19 16 O 0.000000 17 O 2.587903 0.000000 18 H 3.936837 3.226560 0.000000 19 H 2.399737 3.806932 3.735431 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8612742 0.6554862 0.5732676 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.0305152868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000477 0.000100 0.000469 Rot= 1.000000 -0.000048 -0.000068 0.000051 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.866850825298E-02 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.63D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=2.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.32D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.26D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=9.78D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.80D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=6.50D-08 Max=5.49D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.27D-08 Max=1.42D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.16D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113512 -0.000138891 -0.000454759 2 6 0.000063197 0.000035344 0.000008468 3 6 0.000534140 0.000163331 0.000606006 4 6 0.000793488 0.000153646 0.000662482 5 6 0.000718112 -0.000058739 0.000382581 6 6 0.000212684 -0.000177574 -0.000224704 7 1 0.000078437 0.000044685 0.000086443 8 1 -0.000046893 -0.000014851 -0.000080445 9 1 -0.000014299 0.000007918 -0.000010041 10 6 0.001012803 0.000278196 0.001545140 11 6 0.001385069 0.000313496 0.001403429 12 1 0.000085634 -0.000010477 0.000049883 13 1 0.000003811 -0.000027465 -0.000045455 14 1 0.000170428 0.000001857 0.000203953 15 16 -0.002952781 0.000410259 -0.002353867 16 8 -0.001910736 0.000216307 -0.001741283 17 8 -0.000211098 -0.001261626 -0.000295424 18 1 0.000093432 0.000029573 0.000178919 19 1 0.000098084 0.000035011 0.000078673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002952781 RMS 0.000764721 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 = 0.000000019 at pt 70 Maximum DWI gradient std dev = 0.005654206 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 2.96026 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.760870 -1.152336 -0.460918 2 6 0 1.621834 -1.556786 0.135996 3 6 0 0.661841 -0.602069 0.712230 4 6 0 0.984108 0.840049 0.585182 5 6 0 2.230715 1.197324 -0.107887 6 6 0 3.072559 0.264071 -0.594084 7 1 0 -1.152957 -0.424920 1.854174 8 1 0 3.481340 -1.862683 -0.865491 9 1 0 1.375958 -2.613694 0.235743 10 6 0 -0.469141 -1.049339 1.295610 11 6 0 0.165593 1.811131 1.033993 12 1 0 2.441862 2.262837 -0.208015 13 1 0 3.999004 0.529319 -1.099549 14 1 0 0.361272 2.864474 0.884325 15 16 0 -2.033113 -0.149299 -0.670815 16 8 0 -1.551614 1.186429 -0.679477 17 8 0 -3.226872 -0.720221 -0.165377 18 1 0 -0.725405 -2.097419 1.362207 19 1 0 -0.757918 1.631732 1.566675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348069 0.000000 3 C 2.466778 1.471434 0.000000 4 C 2.867196 2.520572 1.483139 0.000000 5 C 2.434461 2.831137 2.524237 1.470380 0.000000 6 C 1.456397 2.439906 2.875451 2.466586 1.347609 7 H 4.605088 3.454377 2.151490 2.788823 4.234453 8 H 1.089656 2.134084 3.468131 3.955425 3.391412 9 H 2.130466 1.089706 2.187153 3.493422 3.920784 10 C 3.678175 2.444255 1.348889 2.487253 3.782396 11 C 4.213356 3.777553 2.484619 1.346996 2.438315 12 H 3.439351 3.921773 3.496142 2.185985 1.090838 13 H 2.183755 3.395488 3.962226 3.467631 2.134589 14 H 4.868523 4.657955 3.483802 2.139090 2.694195 15 S 4.902287 3.998825 3.062775 3.414669 4.506718 16 O 4.910713 4.273288 3.167800 2.854685 3.825290 17 O 6.010584 4.929565 3.988263 4.553036 5.784941 18 H 4.046120 2.702852 2.140793 3.486391 4.664242 19 H 4.923824 4.228086 2.781305 2.150522 3.453229 6 7 8 9 10 6 C 0.000000 7 H 4.931903 0.000000 8 H 2.182624 5.562415 0.000000 9 H 3.442180 3.715571 2.491860 0.000000 10 C 4.223698 1.081433 4.575827 2.641007 0.000000 11 C 3.673484 2.722351 5.300862 4.656315 2.941704 12 H 2.131172 4.939573 4.304963 5.011350 4.658898 13 H 1.088187 6.014794 2.458542 4.306031 5.309732 14 H 4.037185 3.748814 5.928127 5.608972 4.022023 15 S 5.122954 2.688162 5.777783 4.303122 2.668877 16 O 4.716038 3.028987 5.887471 4.883568 3.173542 17 O 6.390262 2.909796 6.840723 4.993214 3.138133 18 H 4.881418 1.795017 4.765968 2.439506 1.081008 19 H 4.605641 2.113889 6.008135 4.934415 2.710168 11 12 13 14 15 11 C 0.000000 12 H 2.632114 0.000000 13 H 4.570567 2.494917 0.000000 14 H 1.081767 2.425701 4.756238 0.000000 15 S 3.403523 5.104702 6.085291 4.151429 0.000000 16 O 2.505001 4.162785 5.605141 2.986711 1.419890 17 O 4.399438 6.405856 7.392381 5.179448 1.416502 18 H 4.022234 5.613289 5.939700 5.101923 3.104585 19 H 1.081113 3.713005 5.563485 1.799400 3.131223 16 17 18 19 16 O 0.000000 17 O 2.589614 0.000000 18 H 3.954080 3.238445 0.000000 19 H 2.423519 3.824581 3.734894 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8491672 0.6519643 0.5713618 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.6454808505 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000474 0.000104 0.000457 Rot= 1.000000 -0.000046 -0.000068 0.000053 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.903342218118E-02 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.95D-03 Max=9.80D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.95D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.23D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.23D-05 Max=2.10D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.96D-06 Max=6.31D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=9.90D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=2.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.40D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.31D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.48D-09 Max=2.22D-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 -0.000121115 -0.000132351 -0.000436320 2 6 0.000055304 0.000039088 0.000015974 3 6 0.000512397 0.000162892 0.000574977 4 6 0.000762790 0.000142724 0.000628470 5 6 0.000698130 -0.000062713 0.000378956 6 6 0.000204935 -0.000172474 -0.000202189 7 1 0.000073488 0.000044097 0.000082511 8 1 -0.000047805 -0.000013461 -0.000077129 9 1 -0.000014417 0.000008374 -0.000007992 10 6 0.000906876 0.000293694 0.001369692 11 6 0.001265873 0.000283056 0.001245153 12 1 0.000084074 -0.000011405 0.000050814 13 1 0.000004367 -0.000026570 -0.000040948 14 1 0.000151396 0.000003221 0.000174011 15 16 -0.002730972 0.000357109 -0.002148019 16 8 -0.001803729 0.000217364 -0.001555231 17 8 -0.000174408 -0.001195286 -0.000285984 18 1 0.000080505 0.000030496 0.000155752 19 1 0.000092309 0.000032144 0.000077501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730972 RMS 0.000703439 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 = 0.000000037 at pt 69 Maximum DWI gradient std dev = 0.005375508 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 3.22940 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.759669 -1.153640 -0.464960 2 6 0 1.622396 -1.556475 0.136106 3 6 0 0.666382 -0.600596 0.717623 4 6 0 0.991042 0.841579 0.591066 5 6 0 2.237263 1.196806 -0.104331 6 6 0 3.074553 0.262456 -0.595945 7 1 0 -1.145598 -0.419459 1.862110 8 1 0 3.476580 -1.864758 -0.874389 9 1 0 1.374362 -2.612982 0.234881 10 6 0 -0.460813 -1.046520 1.308038 11 6 0 0.177308 1.813545 1.045275 12 1 0 2.451223 2.261955 -0.202232 13 1 0 3.999919 0.526307 -1.104153 14 1 0 0.377637 2.866848 0.902299 15 16 0 -2.042337 -0.147956 -0.678194 16 8 0 -1.564212 1.187806 -0.689976 17 8 0 -3.228262 -0.728670 -0.167277 18 1 0 -0.717350 -2.094211 1.378291 19 1 0 -0.748394 1.634703 1.574193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.467024 1.471676 0.000000 4 C 2.867774 2.521162 1.483674 0.000000 5 C 2.434658 2.831330 2.524665 1.470657 0.000000 6 C 1.456584 2.439912 2.875693 2.466860 1.347497 7 H 4.604930 3.454517 2.150798 2.787651 4.233551 8 H 1.089625 2.134042 3.468403 3.955972 3.391470 9 H 2.130382 1.089717 2.187229 3.493965 3.920988 10 C 3.677838 2.444021 1.348334 2.487337 3.782448 11 C 4.213500 3.777818 2.484880 1.346547 2.438314 12 H 3.439543 3.921968 3.496568 2.186074 1.090828 13 H 2.183807 3.395414 3.962480 3.467925 2.134518 14 H 4.869065 4.658569 3.484344 2.138889 2.694541 15 S 4.910817 4.009648 3.080641 3.433888 4.522464 16 O 4.922291 4.285786 3.186733 2.879281 3.846332 17 O 6.010369 4.930131 3.995961 4.565445 5.795117 18 H 4.046222 2.703072 2.140580 3.486716 4.664623 19 H 4.923363 4.227571 2.780623 2.149703 3.453020 6 7 8 9 10 6 C 0.000000 7 H 4.931199 0.000000 8 H 2.182704 5.562539 0.000000 9 H 3.442247 3.716129 2.491915 0.000000 10 C 4.223433 1.081264 4.575539 2.640707 0.000000 11 C 3.673352 2.720958 5.300964 4.656589 2.942145 12 H 2.131091 4.938482 4.304987 5.011557 4.659063 13 H 1.088207 6.014112 2.458428 4.306007 5.309480 14 H 4.037443 3.747172 5.928588 5.609585 4.022695 15 S 5.133982 2.707582 5.783108 4.310904 2.693279 16 O 4.731094 3.044943 5.895908 4.892501 3.194019 17 O 6.394652 2.924296 6.837076 4.989640 3.152199 18 H 4.881601 1.795069 4.766159 2.439625 1.080927 19 H 4.605159 2.111930 6.007677 4.933830 2.709705 11 12 13 14 15 11 C 0.000000 12 H 2.632115 0.000000 13 H 4.570490 2.494874 0.000000 14 H 1.081675 2.426034 4.756565 0.000000 15 S 3.427048 5.121161 6.094664 4.176515 0.000000 16 O 2.536836 4.185141 5.618601 3.020810 1.418803 17 O 4.419395 6.418848 7.395898 5.203292 1.415869 18 H 4.022670 5.613742 5.939889 5.102713 3.126121 19 H 1.081047 3.713041 5.563143 1.799325 3.150461 16 17 18 19 16 O 0.000000 17 O 2.591362 0.000000 18 H 3.970710 3.249332 0.000000 19 H 2.447802 3.842914 3.734186 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8373457 0.6484387 0.5694249 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.2634920161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000473 0.000107 0.000446 Rot= 1.000000 -0.000044 -0.000067 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.936830276407E-02 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.80D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=9.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.20D-05 Max=2.03D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.85D-06 Max=6.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.15D-06 Max=9.99D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.30D-08 Max=5.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.45D-09 Max=2.23D-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 -0.000124455 -0.000125413 -0.000411754 2 6 0.000046640 0.000041818 0.000019506 3 6 0.000485806 0.000160618 0.000538756 4 6 0.000727626 0.000133120 0.000591161 5 6 0.000673401 -0.000065695 0.000368927 6 6 0.000197256 -0.000166446 -0.000178969 7 1 0.000068507 0.000042726 0.000078071 8 1 -0.000047743 -0.000012037 -0.000072619 9 1 -0.000014549 0.000008710 -0.000006570 10 6 0.000810563 0.000299205 0.001211659 11 6 0.001161108 0.000260040 0.001106403 12 1 0.000081698 -0.000012260 0.000050448 13 1 0.000004920 -0.000025603 -0.000036477 14 1 0.000135575 0.000004483 0.000148943 15 16 -0.002516756 0.000305543 -0.001956009 16 8 -0.001705154 0.000216127 -0.001386821 17 8 -0.000140509 -0.001125574 -0.000274751 18 1 0.000069139 0.000030487 0.000135059 19 1 0.000086926 0.000030150 0.000075037 ------------------------------------------------------------------- Cartesian Forces: Max 0.002516756 RMS 0.000646239 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 = 0.000000046 at pt 68 Maximum DWI gradient std dev = 0.005240582 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 3.49854 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.758361 -1.154976 -0.469092 2 6 0 1.622894 -1.556114 0.136257 3 6 0 0.671058 -0.599002 0.723100 4 6 0 0.998242 0.843120 0.597071 5 6 0 2.244095 1.196231 -0.100572 6 6 0 3.076664 0.260738 -0.597742 7 1 0 -1.138054 -0.413841 1.870251 8 1 0 3.471525 -1.866918 -0.883523 9 1 0 1.372604 -2.612188 0.234075 10 6 0 -0.452716 -1.043425 1.320024 11 6 0 0.189024 1.816002 1.056221 12 1 0 2.461088 2.260975 -0.196042 13 1 0 4.000989 0.523138 -1.108630 14 1 0 0.393667 2.869175 0.919168 15 16 0 -2.051576 -0.146695 -0.685523 16 8 0 -1.577190 1.189321 -0.700179 17 8 0 -3.229538 -0.737342 -0.169245 18 1 0 -0.709800 -2.090686 1.393494 19 1 0 -0.738474 1.637839 1.582108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347829 0.000000 3 C 2.467237 1.471883 0.000000 4 C 2.868293 2.521678 1.484132 0.000000 5 C 2.434840 2.831498 2.525023 1.470899 0.000000 6 C 1.456748 2.439909 2.875886 2.467101 1.347403 7 H 4.604764 3.454614 2.150146 2.786521 4.232660 8 H 1.089596 2.134007 3.468640 3.956462 3.391530 9 H 2.130313 1.089728 2.187289 3.494433 3.921166 10 C 3.677553 2.443831 1.347850 2.487367 3.782452 11 C 4.213642 3.778026 2.485069 1.346162 2.438361 12 H 3.439716 3.922137 3.496927 2.186152 1.090817 13 H 2.183850 3.395345 3.962685 3.468183 2.134458 14 H 4.869582 4.659091 3.484772 2.138728 2.694939 15 S 4.919244 4.020386 3.098634 3.453428 4.538546 16 O 4.934179 4.298554 3.206000 2.904404 3.868048 17 O 6.009930 4.930498 4.003757 4.578125 5.805522 18 H 4.046347 2.703308 2.140402 3.486964 4.664928 19 H 4.922915 4.227041 2.779952 2.148967 3.452846 6 7 8 9 10 6 C 0.000000 7 H 4.930507 0.000000 8 H 2.182776 5.562636 0.000000 9 H 3.442303 3.716613 2.491971 0.000000 10 C 4.223174 1.081117 4.575306 2.640473 0.000000 11 C 3.673269 2.719555 5.301068 4.656786 2.942405 12 H 2.131020 4.937412 4.305011 5.011738 4.659160 13 H 1.088226 6.013437 2.458328 4.305988 5.309235 14 H 4.037751 3.745520 5.929037 5.610081 4.023120 15 S 5.145148 2.727245 5.788178 4.318486 2.717111 16 O 4.746695 3.061058 5.904552 4.901590 3.214158 17 O 6.399060 2.939133 6.833036 4.985723 3.165809 18 H 4.881755 1.795135 4.766378 2.439801 1.080854 19 H 4.604718 2.109996 6.007225 4.933212 2.709156 11 12 13 14 15 11 C 0.000000 12 H 2.632193 0.000000 13 H 4.570465 2.494833 0.000000 14 H 1.081590 2.426485 4.756955 0.000000 15 S 3.450527 5.138151 6.104198 4.201156 0.000000 16 O 2.568498 4.208359 5.632647 3.054254 1.417813 17 O 4.439358 6.432251 7.399444 5.226779 1.415275 18 H 4.022915 5.614100 5.940054 5.103219 3.146709 19 H 1.080995 3.713127 5.562835 1.799283 3.170323 16 17 18 19 16 O 0.000000 17 O 2.593102 0.000000 18 H 3.986763 3.259259 0.000000 19 H 2.472539 3.861882 3.733403 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8258050 0.6449166 0.5674579 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8845855535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000472 0.000111 0.000435 Rot= 1.000000 -0.000043 -0.000067 0.000057 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.967563156951E-02 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.82D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.94D-04 Max=1.78D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.97D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.75D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.61D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.21D-08 Max=5.54D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.23D-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 -0.000124027 -0.000118330 -0.000382938 2 6 0.000037407 0.000043735 0.000019703 3 6 0.000456138 0.000157052 0.000499420 4 6 0.000689798 0.000124679 0.000552029 5 6 0.000645147 -0.000067735 0.000353715 6 6 0.000190102 -0.000159974 -0.000155697 7 1 0.000063700 0.000040900 0.000073472 8 1 -0.000046840 -0.000010672 -0.000067311 9 1 -0.000014729 0.000008965 -0.000005730 10 6 0.000724334 0.000297913 0.001071406 11 6 0.001069421 0.000241883 0.000986565 12 1 0.000078667 -0.000012993 0.000048998 13 1 0.000005500 -0.000024609 -0.000032123 14 1 0.000122443 0.000005469 0.000128255 15 16 -0.002314770 0.000257694 -0.001779812 16 8 -0.001614099 0.000213020 -0.001236542 17 8 -0.000109503 -0.001055589 -0.000262299 18 1 0.000059312 0.000029906 0.000116956 19 1 0.000082000 0.000028687 0.000071932 ------------------------------------------------------------------- Cartesian Forces: Max 0.002314770 RMS 0.000593603 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005226402 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 3.76769 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.756972 -1.156341 -0.473255 2 6 0 1.623311 -1.555703 0.136419 3 6 0 0.675824 -0.597293 0.728606 4 6 0 1.005669 0.844677 0.603155 5 6 0 2.251176 1.195598 -0.096658 6 6 0 3.078899 0.258923 -0.599446 7 1 0 -1.130358 -0.408098 1.878564 8 1 0 3.466244 -1.869157 -0.892758 9 1 0 1.370664 -2.611316 0.233271 10 6 0 -0.444847 -1.040095 1.331578 11 6 0 0.200781 1.818523 1.066879 12 1 0 2.471389 2.259897 -0.189556 13 1 0 4.002230 0.519817 -1.112934 14 1 0 0.409484 2.871491 0.935092 15 16 0 -2.060808 -0.145523 -0.692793 16 8 0 -1.590564 1.190966 -0.710092 17 8 0 -3.230689 -0.746210 -0.171270 18 1 0 -0.702732 -2.086890 1.407845 19 1 0 -0.728172 1.641170 1.590381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347732 0.000000 3 C 2.467423 1.472061 0.000000 4 C 2.868761 2.522131 1.484525 0.000000 5 C 2.435009 2.831642 2.525323 1.471113 0.000000 6 C 1.456891 2.439898 2.876038 2.467313 1.347323 7 H 4.604591 3.454672 2.149533 2.785449 4.231799 8 H 1.089567 2.133979 3.468847 3.956903 3.391591 9 H 2.130253 1.089738 2.187337 3.494841 3.921319 10 C 3.677306 2.443672 1.347425 2.487360 3.782423 11 C 4.213780 3.778194 2.485209 1.345831 2.438438 12 H 3.439873 3.922283 3.497229 2.186223 1.090805 13 H 2.183886 3.395279 3.962849 3.468410 2.134405 14 H 4.870069 4.659538 3.485117 2.138596 2.695358 15 S 4.927571 4.030996 3.116669 3.473220 4.554909 16 O 4.946414 4.311585 3.225560 2.930011 3.890410 17 O 6.009284 4.930646 4.011584 4.591012 5.816102 18 H 4.046481 2.703545 2.140253 3.487154 4.665173 19 H 4.922488 4.226520 2.779313 2.148307 3.452702 6 7 8 9 10 6 C 0.000000 7 H 4.929837 0.000000 8 H 2.182841 5.562704 0.000000 9 H 3.442347 3.717024 2.492027 0.000000 10 C 4.222924 1.080990 4.575112 2.640283 0.000000 11 C 3.673221 2.718198 5.301171 4.656930 2.942549 12 H 2.130957 4.936385 4.305034 5.011895 4.659209 13 H 1.088244 6.012782 2.458242 4.305972 5.308997 14 H 4.038080 3.743922 5.929466 5.610489 4.023380 15 S 5.156440 2.747100 5.793031 4.325821 2.740377 16 O 4.762859 3.077326 5.913462 4.910820 3.233993 17 O 6.403478 2.954240 6.828651 4.981438 3.178968 18 H 4.881884 1.795212 4.766607 2.440004 1.080788 19 H 4.604317 2.108151 6.006788 4.932595 2.708585 11 12 13 14 15 11 C 0.000000 12 H 2.632319 0.000000 13 H 4.570475 2.494791 0.000000 14 H 1.081511 2.427000 4.757374 0.000000 15 S 3.474004 5.155590 6.113888 4.225485 0.000000 16 O 2.600071 4.232379 5.647306 3.087230 1.416909 17 O 4.459356 6.445984 7.403018 5.250015 1.414720 18 H 4.023039 5.614383 5.940195 5.103534 3.166379 19 H 1.080954 3.713245 5.562558 1.799265 3.190780 16 17 18 19 16 O 0.000000 17 O 2.594800 0.000000 18 H 4.002280 3.268271 0.000000 19 H 2.497716 3.881442 3.732613 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8145413 0.6414038 0.5654624 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.5088161526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000472 0.000115 0.000425 Rot= 1.000000 -0.000041 -0.000066 0.000059 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.995791283225E-02 A.U. after 13 cycles NFock= 12 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=1.44D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.00D-03 Max=1.03D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.93D-04 Max=1.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.14D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.66D-06 Max=6.26D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.12D-08 Max=5.66D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.33D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=2.22D-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 -0.000120527 -0.000111290 -0.000351692 2 6 0.000027897 0.000044982 0.000017437 3 6 0.000424995 0.000152566 0.000458895 4 6 0.000650782 0.000117208 0.000512442 5 6 0.000614428 -0.000068880 0.000334634 6 6 0.000183618 -0.000153415 -0.000133027 7 1 0.000059200 0.000038842 0.000068895 8 1 -0.000045257 -0.000009428 -0.000061575 9 1 -0.000014952 0.000009169 -0.000005362 10 6 0.000647926 0.000292240 0.000948227 11 6 0.000989089 0.000226652 0.000884028 12 1 0.000075144 -0.000013556 0.000046709 13 1 0.000006104 -0.000023619 -0.000027968 14 1 0.000111471 0.000006120 0.000111309 15 16 -0.002127563 0.000214918 -0.001619977 16 8 -0.001529540 0.000208396 -0.001103793 17 8 -0.000081263 -0.000987407 -0.000249142 18 1 0.000050910 0.000029009 0.000101341 19 1 0.000077540 0.000027494 0.000068617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002127563 RMS 0.000545639 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 = 0.000000049 at pt 68 Maximum DWI gradient std dev = 0.005303965 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 4.03684 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.755529 -1.157733 -0.477395 2 6 0 1.623634 -1.555245 0.136566 3 6 0 0.680641 -0.595480 0.734089 4 6 0 1.013286 0.846252 0.609276 5 6 0 2.258469 1.194909 -0.092642 6 6 0 3.081261 0.257015 -0.601034 7 1 0 -1.122534 -0.402252 1.887022 8 1 0 3.460805 -1.871466 -0.901975 9 1 0 1.368521 -2.610365 0.232420 10 6 0 -0.437199 -1.036559 1.342715 11 6 0 0.212611 1.821119 1.077298 12 1 0 2.482052 2.258722 -0.182882 13 1 0 4.003659 0.516346 -1.117022 14 1 0 0.425186 2.873818 0.950224 15 16 0 -2.070018 -0.144443 -0.700003 16 8 0 -1.604339 1.192736 -0.719727 17 8 0 -3.231705 -0.755247 -0.173341 18 1 0 -0.696118 -2.082860 1.421388 19 1 0 -0.717498 1.644705 1.598995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347646 0.000000 3 C 2.467586 1.472215 0.000000 4 C 2.869184 2.522531 1.484864 0.000000 5 C 2.435165 2.831766 2.525573 1.471303 0.000000 6 C 1.457018 2.439880 2.876157 2.467503 1.347254 7 H 4.604410 3.454697 2.148961 2.784444 4.230979 8 H 1.089540 2.133955 3.469029 3.957300 3.391650 9 H 2.130203 1.089747 2.187376 3.495198 3.921452 10 C 3.677090 2.443535 1.347050 2.487332 3.782371 11 C 4.213913 3.778333 2.485316 1.345545 2.438532 12 H 3.440014 3.922406 3.497483 2.186289 1.090794 13 H 2.183917 3.395216 3.962980 3.468612 2.134359 14 H 4.870523 4.659926 3.485398 2.138488 2.695780 15 S 4.935810 4.041445 3.134675 3.493201 4.571494 16 O 4.959020 4.324864 3.245371 2.956055 3.913379 17 O 6.008445 4.930553 4.019379 4.604046 5.826804 18 H 4.046616 2.703775 2.140128 3.487304 4.665367 19 H 4.922090 4.226024 2.778720 2.147716 3.452584 6 7 8 9 10 6 C 0.000000 7 H 4.929194 0.000000 8 H 2.182900 5.562742 0.000000 9 H 3.442381 3.717368 2.492083 0.000000 10 C 4.222683 1.080880 4.574947 2.640122 0.000000 11 C 3.673197 2.716918 5.301272 4.657037 2.942622 12 H 2.130900 4.935416 4.305057 5.012029 4.659222 13 H 1.088262 6.012151 2.458167 4.305957 5.308770 14 H 4.038415 3.742414 5.929869 5.610827 4.023532 15 S 5.167847 2.767109 5.797708 4.332868 2.763090 16 O 4.779594 3.093746 5.922688 4.920169 3.253558 17 O 6.407897 2.969563 6.823969 4.976765 3.191681 18 H 4.881987 1.795296 4.766835 2.440214 1.080728 19 H 4.603953 2.106430 6.006374 4.932000 2.708030 11 12 13 14 15 11 C 0.000000 12 H 2.632473 0.000000 13 H 4.570505 2.494750 0.000000 14 H 1.081439 2.427543 4.757798 0.000000 15 S 3.497517 5.173390 6.123733 4.249611 0.000000 16 O 2.631629 4.257126 5.662596 3.119896 1.416083 17 O 4.479405 6.459963 7.406617 5.273080 1.414204 18 H 4.023088 5.614605 5.940312 5.103722 3.185179 19 H 1.080922 3.713384 5.562307 1.799264 3.211814 16 17 18 19 16 O 0.000000 17 O 2.596439 0.000000 18 H 4.017308 3.276418 0.000000 19 H 2.523338 3.901562 3.731855 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8035497 0.6379051 0.5634403 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.1362633167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000474 0.000119 0.000417 Rot= 1.000000 -0.000040 -0.000065 0.000061 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.102175520444E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.85D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.02D-03 Max=1.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.13D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.11D-05 Max=1.86D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.58D-06 Max=6.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.50D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.03D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.32D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.41D-09 Max=2.22D-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 -0.000114768 -0.000104456 -0.000319622 2 6 0.000018536 0.000045644 0.000013677 3 6 0.000393643 0.000147439 0.000418811 4 6 0.000611707 0.000110515 0.000473548 5 6 0.000582189 -0.000069203 0.000313035 6 6 0.000177701 -0.000146967 -0.000111644 7 1 0.000055068 0.000036692 0.000064453 8 1 -0.000043168 -0.000008334 -0.000055724 9 1 -0.000015183 0.000009336 -0.000005325 10 6 0.000580685 0.000283856 0.000840798 11 6 0.000918329 0.000213049 0.000796668 12 1 0.000071290 -0.000013925 0.000043837 13 1 0.000006711 -0.000022651 -0.000024081 14 1 0.000102206 0.000006452 0.000097456 15 16 -0.001956187 0.000177872 -0.001476190 16 8 -0.001450514 0.000202557 -0.000987296 17 8 -0.000055520 -0.000922235 -0.000235720 18 1 0.000043772 0.000027962 0.000087995 19 1 0.000073503 0.000026395 0.000065323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001956187 RMS 0.000502214 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.005443392 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 4.30599 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.754056 -1.159152 -0.481464 2 6 0 1.623854 -1.554740 0.136675 3 6 0 0.685476 -0.593569 0.739511 4 6 0 1.021059 0.847845 0.615400 5 6 0 2.265937 1.194167 -0.088572 6 6 0 3.083755 0.255019 -0.602488 7 1 0 -1.114600 -0.396319 1.895607 8 1 0 3.455269 -1.873840 -0.911071 9 1 0 1.366162 -2.609338 0.231482 10 6 0 -0.429761 -1.032846 1.353457 11 6 0 0.224536 1.823792 1.087526 12 1 0 2.493003 2.257454 -0.176124 13 1 0 4.005286 0.512734 -1.120863 14 1 0 0.440848 2.876166 0.964703 15 16 0 -2.079196 -0.143449 -0.707151 16 8 0 -1.618511 1.194624 -0.729096 17 8 0 -3.232574 -0.764434 -0.175445 18 1 0 -0.689929 -2.078625 1.434181 19 1 0 -0.706459 1.648439 1.607945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347569 0.000000 3 C 2.467729 1.472350 0.000000 4 C 2.869569 2.522886 1.485158 0.000000 5 C 2.435309 2.831871 2.525782 1.471474 0.000000 6 C 1.457129 2.439856 2.876248 2.467672 1.347195 7 H 4.604224 3.454694 2.148428 2.783508 4.230206 8 H 1.089514 2.133934 3.469188 3.957659 3.391708 9 H 2.130160 1.089757 2.187407 3.495512 3.921565 10 C 3.676898 2.443414 1.346718 2.487289 3.782303 11 C 4.214043 3.778451 2.485401 1.345297 2.438637 12 H 3.440141 3.922510 3.497695 2.186350 1.090781 13 H 2.183943 3.395153 3.963084 3.468792 2.134318 14 H 4.870946 4.660264 3.485630 2.138397 2.696193 15 S 4.943978 4.051712 3.152595 3.513316 4.588250 16 O 4.972014 4.338374 3.265393 2.982491 3.936902 17 O 6.007427 4.930202 4.027090 4.617171 5.837575 18 H 4.046747 2.703992 2.140023 3.487422 4.665521 19 H 4.921723 4.225559 2.778176 2.147188 3.452487 6 7 8 9 10 6 C 0.000000 7 H 4.928580 0.000000 8 H 2.182954 5.562752 0.000000 9 H 3.442407 3.717653 2.492138 0.000000 10 C 4.222453 1.080785 4.574803 2.639980 0.000000 11 C 3.673190 2.715727 5.301369 4.657119 2.942652 12 H 2.130849 4.934509 4.305077 5.012142 4.659210 13 H 1.088278 6.011547 2.458102 4.305943 5.308552 14 H 4.038744 3.741011 5.930246 5.611111 4.023613 15 S 5.179363 2.787245 5.802253 4.339601 2.785277 16 O 4.796894 3.110320 5.932270 4.929615 3.272884 17 O 6.412305 2.985059 6.819029 4.971682 3.203957 18 H 4.882070 1.795387 4.767055 2.440420 1.080675 19 H 4.603624 2.104843 6.005986 4.931437 2.707510 11 12 13 14 15 11 C 0.000000 12 H 2.632644 0.000000 13 H 4.570550 2.494710 0.000000 14 H 1.081373 2.428092 4.758216 0.000000 15 S 3.521092 5.191467 6.133731 4.273616 0.000000 16 O 2.663229 4.282515 5.678516 3.152380 1.415327 17 O 4.499513 6.474105 7.410235 5.296030 1.413723 18 H 4.023093 5.614777 5.940407 5.103825 3.203166 19 H 1.080896 3.713537 5.562083 1.799275 3.233410 16 17 18 19 16 O 0.000000 17 O 2.598006 0.000000 18 H 4.031896 3.283753 0.000000 19 H 2.549421 3.922205 3.731149 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7928242 0.6344247 0.5613945 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.7670300037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000476 0.000122 0.000411 Rot= 1.000000 -0.000038 -0.000063 0.000063 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104567873839E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.25D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.50D-06 Max=6.21D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.45D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.95D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.31D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107523 -0.000097913 -0.000288038 2 6 0.000009703 0.000045809 0.000009314 3 6 0.000363119 0.000141847 0.000380488 4 6 0.000573413 0.000104414 0.000436285 5 6 0.000549240 -0.000068816 0.000290123 6 6 0.000172095 -0.000140739 -0.000092090 7 1 0.000051312 0.000034532 0.000060209 8 1 -0.000040751 -0.000007393 -0.000050012 9 1 -0.000015373 0.000009473 -0.000005472 10 6 0.000521731 0.000273823 0.000747496 11 6 0.000855485 0.000200285 0.000722180 12 1 0.000067244 -0.000014094 0.000040612 13 1 0.000007267 -0.000021709 -0.000020545 14 1 0.000094256 0.000006510 0.000086084 15 16 -0.001800557 0.000146680 -0.001347640 16 8 -0.001376241 0.000195770 -0.000885401 17 8 -0.000031999 -0.000860637 -0.000222400 18 1 0.000037733 0.000026858 0.000076650 19 1 0.000069846 0.000025300 0.000062157 ------------------------------------------------------------------- Cartesian Forces: Max 0.001800557 RMS 0.000463043 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 = 0.000000044 at pt 68 Maximum DWI gradient std dev = 0.005627060 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 4.57515 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.752574 -1.160593 -0.485426 2 6 0 1.623967 -1.554192 0.136734 3 6 0 0.690304 -0.591571 0.744841 4 6 0 1.028957 0.849455 0.621499 5 6 0 2.273540 1.193373 -0.084491 6 6 0 3.086377 0.252941 -0.603798 7 1 0 -1.106571 -0.390312 1.904300 8 1 0 3.449687 -1.876272 -0.919966 9 1 0 1.363580 -2.608236 0.230429 10 6 0 -0.422524 -1.028975 1.363829 11 6 0 0.236571 1.826536 1.097606 12 1 0 2.504172 2.256096 -0.169372 13 1 0 4.007114 0.508986 -1.124440 14 1 0 0.456519 2.878537 0.978647 15 16 0 -2.088335 -0.142535 -0.714240 16 8 0 -1.633065 1.196624 -0.738214 17 8 0 -3.233283 -0.773752 -0.177572 18 1 0 -0.684134 -2.074211 1.446282 19 1 0 -0.695064 1.652355 1.617234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347501 0.000000 3 C 2.467854 1.472467 0.000000 4 C 2.869919 2.523202 1.485414 0.000000 5 C 2.435443 2.831960 2.525956 1.471628 0.000000 6 C 1.457229 2.439828 2.876316 2.467825 1.347144 7 H 4.604034 3.454669 2.147932 2.782640 4.229480 8 H 1.089489 2.133918 3.469327 3.957984 3.391764 9 H 2.130123 1.089766 2.187432 3.495788 3.921662 10 C 3.676726 2.443304 1.346423 2.487238 3.782225 11 C 4.214168 3.778553 2.485469 1.345081 2.438749 12 H 3.440256 3.922596 3.497872 2.186407 1.090769 13 H 2.183965 3.395093 3.963164 3.468954 2.134282 14 H 4.871340 4.660562 3.485824 2.138321 2.696592 15 S 4.952091 4.061787 3.170392 3.533518 4.605127 16 O 4.985400 4.352100 3.285595 3.009270 3.960926 17 O 6.006239 4.929578 4.034670 4.630335 5.848362 18 H 4.046870 2.704194 2.139935 3.487517 4.665642 19 H 4.921389 4.225130 2.777682 2.146715 3.452411 6 7 8 9 10 6 C 0.000000 7 H 4.927996 0.000000 8 H 2.183004 5.562737 0.000000 9 H 3.442426 3.717886 2.492192 0.000000 10 C 4.222233 1.080704 4.574674 2.639854 0.000000 11 C 3.673197 2.714627 5.301462 4.657183 2.942656 12 H 2.130803 4.933666 4.305097 5.012237 4.659179 13 H 1.088294 6.010972 2.458047 4.305928 5.308343 14 H 4.039064 3.739714 5.930598 5.611352 4.023647 15 S 5.190977 2.807492 5.806708 4.346010 2.806969 16 O 4.814742 3.127051 5.942229 4.939141 3.292003 17 O 6.416686 3.000686 6.813867 4.966180 3.215808 18 H 4.882133 1.795480 4.767262 2.440618 1.080628 19 H 4.603329 2.103387 6.005627 4.930911 2.707033 11 12 13 14 15 11 C 0.000000 12 H 2.632826 0.000000 13 H 4.570605 2.494671 0.000000 14 H 1.081312 2.428634 4.758621 0.000000 15 S 3.544745 5.209745 6.143879 4.297561 0.000000 16 O 2.694914 4.308457 5.695054 3.184778 1.414635 17 O 4.519674 6.488331 7.413860 5.318900 1.413277 18 H 4.023071 5.614909 5.940483 5.103870 3.220405 19 H 1.080877 3.713701 5.561883 1.799294 3.255550 16 17 18 19 16 O 0.000000 17 O 2.599499 0.000000 18 H 4.046091 3.290327 0.000000 19 H 2.575980 3.943333 3.730502 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7823564 0.6309659 0.5593278 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.4012323765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000478 0.000125 0.000406 Rot= 1.000000 -0.000037 -0.000062 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106776542715E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.05D-03 Max=1.07D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.92D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.36D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.42D-06 Max=6.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.86D-08 Max=5.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.30D-08 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.37D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099526 -0.000091713 -0.000257924 2 6 0.000001774 0.000045540 0.000005108 3 6 0.000334119 0.000135907 0.000344818 4 6 0.000536478 0.000098741 0.000401325 5 6 0.000516256 -0.000067849 0.000266915 6 6 0.000166481 -0.000134748 -0.000074803 7 1 0.000047916 0.000032403 0.000056193 8 1 -0.000038162 -0.000006593 -0.000044607 9 1 -0.000015471 0.000009584 -0.000005673 10 6 0.000470160 0.000262777 0.000666693 11 6 0.000799085 0.000187938 0.000658313 12 1 0.000063130 -0.000014077 0.000037238 13 1 0.000007721 -0.000020790 -0.000017410 14 1 0.000087323 0.000006351 0.000076674 15 16 -0.001659933 0.000121071 -0.001233255 16 8 -0.001306056 0.000188295 -0.000796288 17 8 -0.000010427 -0.000802738 -0.000209475 18 1 0.000032637 0.000025741 0.000067033 19 1 0.000066495 0.000024160 0.000059126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659933 RMS 0.000427761 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 = 0.000000040 at pt 68 Maximum DWI gradient std dev = 0.005842663 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 4.84430 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.751100 -1.162058 -0.489255 2 6 0 1.623972 -1.553603 0.136738 3 6 0 0.695106 -0.589495 0.750063 4 6 0 1.036954 0.851077 0.627553 5 6 0 2.281246 1.192530 -0.080434 6 6 0 3.089120 0.250786 -0.604965 7 1 0 -1.098458 -0.384244 1.913090 8 1 0 3.444100 -1.878757 -0.928603 9 1 0 1.360781 -2.607064 0.229254 10 6 0 -0.415473 -1.024970 1.373858 11 6 0 0.248718 1.829340 1.107573 12 1 0 2.515494 2.254656 -0.162701 13 1 0 4.009136 0.505112 -1.127752 14 1 0 0.472230 2.880926 0.992153 15 16 0 -2.097432 -0.141691 -0.721277 16 8 0 -1.647984 1.198729 -0.747097 17 8 0 -3.233820 -0.783182 -0.179712 18 1 0 -0.678701 -2.069642 1.457755 19 1 0 -0.683326 1.656431 1.626859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347439 0.000000 3 C 2.467964 1.472569 0.000000 4 C 2.870238 2.523484 1.485637 0.000000 5 C 2.435566 2.832035 2.526100 1.471768 0.000000 6 C 1.457317 2.439796 2.876365 2.467962 1.347099 7 H 4.603841 3.454627 2.147472 2.781835 4.228801 8 H 1.089465 2.133904 3.469450 3.958279 3.391818 9 H 2.130091 1.089775 2.187453 3.496033 3.921745 10 C 3.676570 2.443205 1.346159 2.487181 3.782138 11 C 4.214289 3.778643 2.485526 1.344891 2.438864 12 H 3.440360 3.922666 3.498020 2.186462 1.090757 13 H 2.183984 3.395033 3.963224 3.469100 2.134250 14 H 4.871707 4.660824 3.485987 2.138254 2.696973 15 S 4.960166 4.071674 3.188046 3.553773 4.622083 16 O 4.999173 4.366026 3.305950 3.036349 3.985389 17 O 6.004883 4.928674 4.042086 4.643488 5.859117 18 H 4.046986 2.704383 2.139862 3.487593 4.665735 19 H 4.921087 4.224736 2.777235 2.146292 3.452353 6 7 8 9 10 6 C 0.000000 7 H 4.927441 0.000000 8 H 2.183050 5.562700 0.000000 9 H 3.442439 3.718076 2.492245 0.000000 10 C 4.222021 1.080634 4.574558 2.639738 0.000000 11 C 3.673214 2.713612 5.301553 4.657232 2.942642 12 H 2.130760 4.932884 4.305115 5.012316 4.659133 13 H 1.088309 6.010424 2.457999 4.305914 5.308142 14 H 4.039373 3.738518 5.930927 5.611557 4.023647 15 S 5.202681 2.827838 5.811107 4.352104 2.828207 16 O 4.833110 3.143942 5.952578 4.948736 3.310947 17 O 6.421020 3.016412 6.808505 4.960257 3.227246 18 H 4.882180 1.795575 4.767456 2.440804 1.080586 19 H 4.603067 2.102051 6.005297 4.930422 2.706597 11 12 13 14 15 11 C 0.000000 12 H 2.633014 0.000000 13 H 4.570668 2.494633 0.000000 14 H 1.081255 2.429162 4.759012 0.000000 15 S 3.568483 5.228151 6.154165 4.321482 0.000000 16 O 2.726710 4.334864 5.712180 3.217154 1.413999 17 O 4.539872 6.502565 7.417472 5.341699 1.412862 18 H 4.023032 5.615007 5.940541 5.103876 3.236969 19 H 1.080861 3.713872 5.561710 1.799319 3.278213 16 17 18 19 16 O 0.000000 17 O 2.600917 0.000000 18 H 4.059941 3.296196 0.000000 19 H 2.603022 3.964900 3.729911 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7721352 0.6275316 0.5572437 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.0389910959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000480 0.000127 0.000402 Rot= 1.000000 -0.000036 -0.000061 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.108819710654E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.07D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.48D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.35D-06 Max=6.14D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.10D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.80D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.29D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091369 -0.000085888 -0.000229934 2 6 -0.000004966 0.000044892 0.000001602 3 6 0.000307119 0.000129696 0.000312389 4 6 0.000501243 0.000093359 0.000369031 5 6 0.000483786 -0.000066453 0.000244189 6 6 0.000160565 -0.000128935 -0.000060028 7 1 0.000044847 0.000030320 0.000052419 8 1 -0.000035537 -0.000005910 -0.000039625 9 1 -0.000015440 0.000009660 -0.000005823 10 6 0.000425077 0.000251097 0.000596833 11 6 0.000747870 0.000175814 0.000603040 12 1 0.000059043 -0.000013903 0.000033870 13 1 0.000008028 -0.000019891 -0.000014706 14 1 0.000081167 0.000006033 0.000068785 15 16 -0.001533165 0.000100559 -0.001131833 16 8 -0.001239414 0.000180366 -0.000718132 17 8 0.000009413 -0.000748402 -0.000197165 18 1 0.000028346 0.000024626 0.000058893 19 1 0.000063384 0.000022961 0.000056196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533165 RMS 0.000395967 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 = 0.000000036 at pt 91 Maximum DWI gradient std dev = 0.006090060 at pt 95 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.11346 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.749644 -1.163542 -0.492934 2 6 0 1.623875 -1.552977 0.136693 3 6 0 0.699873 -0.587353 0.755172 4 6 0 1.045027 0.852707 0.633552 5 6 0 2.289022 1.191642 -0.076430 6 6 0 3.091972 0.248561 -0.605995 7 1 0 -1.090272 -0.378127 1.921966 8 1 0 3.438540 -1.881288 -0.936947 9 1 0 1.357778 -2.605826 0.227964 10 6 0 -0.408593 -1.020851 1.383576 11 6 0 0.260975 1.832190 1.117453 12 1 0 2.526910 2.253138 -0.156167 13 1 0 4.011334 0.501122 -1.130815 14 1 0 0.487992 2.883324 1.005294 15 16 0 -2.106485 -0.140903 -0.728271 16 8 0 -1.663243 1.200933 -0.755756 17 8 0 -3.234172 -0.792708 -0.181860 18 1 0 -0.673597 -2.064939 1.468664 19 1 0 -0.671265 1.660640 1.636813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347384 0.000000 3 C 2.468061 1.472660 0.000000 4 C 2.870531 2.523737 1.485832 0.000000 5 C 2.435681 2.832097 2.526219 1.471895 0.000000 6 C 1.457397 2.439760 2.876397 2.468086 1.347059 7 H 4.603647 3.454572 2.147045 2.781090 4.228166 8 H 1.089442 2.133893 3.469558 3.958547 3.391870 9 H 2.130063 1.089784 2.187469 3.496250 3.921816 10 C 3.676427 2.443114 1.345923 2.487120 3.782046 11 C 4.214408 3.778723 2.485572 1.344725 2.438983 12 H 3.440454 3.922722 3.498142 2.186513 1.090744 13 H 2.184000 3.394975 3.963268 3.469233 2.134222 14 H 4.872051 4.661058 3.486123 2.138197 2.697336 15 S 4.968215 4.081385 3.205553 3.574052 4.639079 16 O 5.013322 4.380141 3.326438 3.063685 4.010233 17 O 6.003361 4.927485 4.049310 4.656590 5.869790 18 H 4.047093 2.704557 2.139801 3.487655 4.665806 19 H 4.920818 4.224377 2.776830 2.145914 3.452313 6 7 8 9 10 6 C 0.000000 7 H 4.926914 0.000000 8 H 2.183093 5.562644 0.000000 9 H 3.442447 3.718229 2.492297 0.000000 10 C 4.221818 1.080575 4.574452 2.639631 0.000000 11 C 3.673241 2.712675 5.301641 4.657269 2.942615 12 H 2.130721 4.932159 4.305133 5.012381 4.659076 13 H 1.088324 6.009902 2.457957 4.305899 5.307948 14 H 4.039670 3.737414 5.931236 5.611732 4.023623 15 S 5.214459 2.848283 5.815478 4.357906 2.849042 16 O 4.851960 3.161000 5.963314 4.958396 3.329746 17 O 6.425280 3.032205 6.802959 4.953923 3.238291 18 H 4.882212 1.795671 4.767637 2.440979 1.080549 19 H 4.602836 2.100821 6.004997 4.929970 2.706200 11 12 13 14 15 11 C 0.000000 12 H 2.633205 0.000000 13 H 4.570738 2.494597 0.000000 14 H 1.081203 2.429673 4.759389 0.000000 15 S 3.592305 5.246626 6.164572 4.345400 0.000000 16 O 2.758625 4.361654 5.729854 3.249546 1.413415 17 O 4.560082 6.516740 7.421042 5.364424 1.412477 18 H 4.022982 5.615078 5.940583 5.103851 3.252938 19 H 1.080849 3.714048 5.561562 1.799347 3.301369 16 17 18 19 16 O 0.000000 17 O 2.602263 0.000000 18 H 4.073495 3.301416 0.000000 19 H 2.630539 3.986850 3.729372 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7621466 0.6241243 0.5551459 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.6804158141 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000483 0.000129 0.000400 Rot= 1.000000 -0.000034 -0.000060 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.110713388633E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.09D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.54D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.44D-05 Max=6.59D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.28D-06 Max=6.10D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.41D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.78D-08 Max=6.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.27D-08 Max=1.34D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.34D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083480 -0.000080428 -0.000204434 2 6 -0.000010374 0.000043912 -0.000000873 3 6 0.000282368 0.000123261 0.000283449 4 6 0.000467903 0.000088144 0.000339557 5 6 0.000452206 -0.000064759 0.000222466 6 6 0.000154143 -0.000123253 -0.000047829 7 1 0.000042072 0.000028289 0.000048893 8 1 -0.000032976 -0.000005317 -0.000035114 9 1 -0.000015256 0.000009693 -0.000005859 10 6 0.000385697 0.000238993 0.000536541 11 6 0.000700777 0.000163858 0.000554574 12 1 0.000055057 -0.000013606 0.000030626 13 1 0.000008162 -0.000019003 -0.000012435 14 1 0.000075608 0.000005605 0.000062072 15 16 -0.001418946 0.000084546 -0.001042141 16 8 -0.001175870 0.000172188 -0.000649173 17 8 0.000027720 -0.000697350 -0.000185645 18 1 0.000024744 0.000023518 0.000052004 19 1 0.000060446 0.000021708 0.000053320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001418946 RMS 0.000367255 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 = 0.000000032 at pt 35 Maximum DWI gradient std dev = 0.006370952 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.38261 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.748214 -1.165045 -0.496457 2 6 0 1.623688 -1.552320 0.136609 3 6 0 0.704601 -0.585157 0.760174 4 6 0 1.053158 0.854338 0.639489 5 6 0 2.296839 1.190711 -0.072500 6 6 0 3.094915 0.246271 -0.606902 7 1 0 -1.082018 -0.371977 1.930922 8 1 0 3.433025 -1.883858 -0.944984 9 1 0 1.354595 -2.604529 0.226581 10 6 0 -0.401867 -1.016637 1.393018 11 6 0 0.273330 1.835071 1.127263 12 1 0 2.538372 2.251550 -0.149809 13 1 0 4.013682 0.497028 -1.133655 14 1 0 0.503805 2.885720 1.018122 15 16 0 -2.115496 -0.140159 -0.735236 16 8 0 -1.678819 1.203231 -0.764200 17 8 0 -3.234326 -0.802313 -0.184010 18 1 0 -0.668783 -2.060125 1.479074 19 1 0 -0.658909 1.664952 1.647075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347335 0.000000 3 C 2.468146 1.472739 0.000000 4 C 2.870800 2.523964 1.486002 0.000000 5 C 2.435788 2.832150 2.526317 1.472011 0.000000 6 C 1.457468 2.439723 2.876417 2.468199 1.347025 7 H 4.603455 3.454507 2.146649 2.780400 4.227573 8 H 1.089420 2.133884 3.469653 3.958793 3.391920 9 H 2.130040 1.089793 2.187482 3.496443 3.921876 10 C 3.676295 2.443029 1.345710 2.487057 3.781949 11 C 4.214524 3.778794 2.485609 1.344579 2.439103 12 H 3.440540 3.922768 3.498242 2.186562 1.090732 13 H 2.184014 3.394918 3.963298 3.469353 2.134197 14 H 4.872373 4.661266 3.486236 2.138146 2.697682 15 S 4.976252 4.090942 3.222921 3.594338 4.656086 16 O 5.027826 4.394436 3.347049 3.091241 4.035401 17 O 6.001665 4.926014 4.056327 4.669600 5.880338 18 H 4.047191 2.704719 2.139750 3.487704 4.665858 19 H 4.920579 4.224050 2.776462 2.145577 3.452288 6 7 8 9 10 6 C 0.000000 7 H 4.926414 0.000000 8 H 2.183133 5.562574 0.000000 9 H 3.442451 3.718353 2.492348 0.000000 10 C 4.221623 1.080525 4.574354 2.639533 0.000000 11 C 3.673276 2.711808 5.301728 4.657297 2.942577 12 H 2.130685 4.931487 4.305149 5.012434 4.659009 13 H 1.088339 6.009406 2.457922 4.305884 5.307761 14 H 4.039956 3.736393 5.931526 5.611882 4.023578 15 S 5.226297 2.868835 5.819843 4.363456 2.869530 16 O 4.871247 3.178229 5.974425 4.968127 3.348434 17 O 6.429437 3.048042 6.797235 4.947198 3.248966 18 H 4.882231 1.795765 4.767804 2.441142 1.080516 19 H 4.602636 2.099684 6.004727 4.929551 2.705834 11 12 13 14 15 11 C 0.000000 12 H 2.633398 0.000000 13 H 4.570814 2.494562 0.000000 14 H 1.081154 2.430165 4.759752 0.000000 15 S 3.616203 5.265120 6.175077 4.369319 0.000000 16 O 2.790652 4.388752 5.748025 3.281964 1.412877 17 O 4.580271 6.530796 7.424537 5.387052 1.412119 18 H 4.022922 5.615126 5.940611 5.103805 3.268396 19 H 1.080840 3.714229 5.561440 1.799377 3.324978 16 17 18 19 16 O 0.000000 17 O 2.603542 0.000000 18 H 4.086801 3.306048 0.000000 19 H 2.658506 4.009120 3.728877 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7523740 0.6207460 0.5530380 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3255959616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000485 0.000130 0.000398 Rot= 1.000000 -0.000033 -0.000059 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.112471517789E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=1.11D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.91D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.71D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.22D-06 Max=6.06D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.40D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.75D-08 Max=5.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.26D-08 Max=1.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076151 -0.000075331 -0.000181547 2 6 -0.000014388 0.000042633 -0.000002193 3 6 0.000259921 0.000116623 0.000258027 4 6 0.000436500 0.000083025 0.000312830 5 6 0.000421801 -0.000062891 0.000202073 6 6 0.000147094 -0.000117630 -0.000038099 7 1 0.000039560 0.000026307 0.000045624 8 1 -0.000030550 -0.000004791 -0.000031089 9 1 -0.000014911 0.000009673 -0.000005745 10 6 0.000351337 0.000226600 0.000484596 11 6 0.000656953 0.000152076 0.000511434 12 1 0.000051215 -0.000013223 0.000027571 13 1 0.000008110 -0.000018116 -0.000010581 14 1 0.000070503 0.000005114 0.000056254 15 16 -0.001315956 0.000072446 -0.000962951 16 8 -0.001115044 0.000163924 -0.000587805 17 8 0.000044650 -0.000649270 -0.000175041 18 1 0.000021735 0.000022417 0.000046191 19 1 0.000057621 0.000020413 0.000050450 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315956 RMS 0.000341241 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 = 0.000000030 at pt 35 Maximum DWI gradient std dev = 0.006696113 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.65177 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746811 -1.166564 -0.499823 2 6 0 1.623424 -1.551637 0.136503 3 6 0 0.709290 -0.582919 0.765083 4 6 0 1.061331 0.855963 0.645365 5 6 0 2.304673 1.189738 -0.068657 6 6 0 3.097929 0.243924 -0.607708 7 1 0 -1.073700 -0.365810 1.939962 8 1 0 3.427565 -1.886462 -0.952714 9 1 0 1.351263 -2.603179 0.225139 10 6 0 -0.395272 -1.012352 1.402224 11 6 0 0.285768 1.837969 1.137010 12 1 0 2.549839 2.249897 -0.143654 13 1 0 4.016150 0.492842 -1.136310 14 1 0 0.519655 2.888104 1.030671 15 16 0 -2.124469 -0.139442 -0.742188 16 8 0 -1.694683 1.205619 -0.772434 17 8 0 -3.234271 -0.811980 -0.186160 18 1 0 -0.664222 -2.055222 1.489055 19 1 0 -0.646290 1.669341 1.657615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347290 0.000000 3 C 2.468222 1.472809 0.000000 4 C 2.871048 2.524168 1.486152 0.000000 5 C 2.435887 2.832194 2.526397 1.472118 0.000000 6 C 1.457532 2.439683 2.876425 2.468302 1.346995 7 H 4.603266 3.454435 2.146283 2.779760 4.227018 8 H 1.089399 2.133877 3.469737 3.959017 3.391968 9 H 2.130020 1.089802 2.187492 3.496615 3.921929 10 C 3.676173 2.442951 1.345518 2.486992 3.781850 11 C 4.214638 3.778857 2.485638 1.344451 2.439223 12 H 3.440619 3.922804 3.498324 2.186608 1.090719 13 H 2.184025 3.394862 3.963317 3.469464 2.134175 14 H 4.872676 4.661453 3.486330 2.138100 2.698010 15 S 4.984284 4.100377 3.240174 3.614618 4.673079 16 O 5.042662 4.408907 3.367776 3.118979 4.060837 17 O 5.999788 4.924266 4.063127 4.682486 5.890720 18 H 4.047282 2.704869 2.139707 3.487743 4.665894 19 H 4.920368 4.223751 2.776127 2.145274 3.452276 6 7 8 9 10 6 C 0.000000 7 H 4.925940 0.000000 8 H 2.183171 5.562494 0.000000 9 H 3.442451 3.718452 2.492399 0.000000 10 C 4.221434 1.080482 4.574263 2.639441 0.000000 11 C 3.673318 2.711001 5.301813 4.657315 2.942530 12 H 2.130651 4.930863 4.305165 5.012478 4.658936 13 H 1.088352 6.008935 2.457891 4.305869 5.307580 14 H 4.040231 3.735444 5.931799 5.612009 4.023518 15 S 5.238177 2.889513 5.824216 4.368803 2.889741 16 O 4.890922 3.195638 5.985891 4.977940 3.367047 17 O 6.433459 3.063907 6.791331 4.940110 3.259299 18 H 4.882240 1.795857 4.767960 2.441295 1.080487 19 H 4.602464 2.098628 6.004485 4.929161 2.705496 11 12 13 14 15 11 C 0.000000 12 H 2.633591 0.000000 13 H 4.570897 2.494530 0.000000 14 H 1.081108 2.430637 4.760102 0.000000 15 S 3.640163 5.283592 6.185655 4.393228 0.000000 16 O 2.822770 4.416089 5.766634 3.314398 1.412381 17 O 4.600401 6.544679 7.427917 5.409553 1.411784 18 H 4.022854 5.615156 5.940628 5.103739 3.283441 19 H 1.080832 3.714411 5.561341 1.799408 3.348994 16 17 18 19 16 O 0.000000 17 O 2.604757 0.000000 18 H 4.099911 3.310159 0.000000 19 H 2.686876 4.031638 3.728418 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7427988 0.6173981 0.5509234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.9745922043 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000486 0.000131 0.000397 Rot= 1.000000 -0.000031 -0.000058 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114106149708E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.12D-03 Max=1.12D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.58D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=6.02D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.07D-06 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.71D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.24D-08 Max=1.31D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.30D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069528 -0.000070582 -0.000161230 2 6 -0.000017062 0.000041086 -0.000002378 3 6 0.000239746 0.000109814 0.000235963 4 6 0.000406994 0.000077921 0.000288656 5 6 0.000392713 -0.000060947 0.000183150 6 6 0.000139425 -0.000112019 -0.000030623 7 1 0.000037283 0.000024382 0.000042616 8 1 -0.000028302 -0.000004310 -0.000027528 9 1 -0.000014416 0.000009590 -0.000005476 10 6 0.000321420 0.000214000 0.000439957 11 6 0.000615708 0.000140533 0.000472404 12 1 0.000047547 -0.000012786 0.000024746 13 1 0.000007883 -0.000017230 -0.000009095 14 1 0.000065751 0.000004592 0.000051123 15 16 -0.001222979 0.000063637 -0.000893054 16 8 -0.001056626 0.000155759 -0.000532620 17 8 0.000060349 -0.000603849 -0.000165458 18 1 0.000019237 0.000021314 0.000041296 19 1 0.000054857 0.000019096 0.000047550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222979 RMS 0.000317578 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 = 0.000000027 at pt 37 Maximum DWI gradient std dev = 0.007075454 at pt 71 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 5.92093 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.745434 -1.168099 -0.503040 2 6 0 1.623098 -1.550935 0.136398 3 6 0 0.713947 -0.580653 0.769918 4 6 0 1.069533 0.857575 0.651183 5 6 0 2.312501 1.188724 -0.064910 6 6 0 3.100992 0.241525 -0.608433 7 1 0 -1.065315 -0.359644 1.949092 8 1 0 3.422163 -1.889093 -0.960151 9 1 0 1.347815 -2.601787 0.223674 10 6 0 -0.388784 -1.008015 1.411240 11 6 0 0.298268 1.840867 1.146692 12 1 0 2.561276 2.248183 -0.137715 13 1 0 4.018702 0.488577 -1.138823 14 1 0 0.535519 2.890463 1.042956 15 16 0 -2.133411 -0.138735 -0.749147 16 8 0 -1.710810 1.208096 -0.780455 17 8 0 -3.233993 -0.821696 -0.188312 18 1 0 -0.659869 -2.050255 1.498680 19 1 0 -0.633449 1.673777 1.668389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347250 0.000000 3 C 2.468289 1.472871 0.000000 4 C 2.871276 2.524353 1.486283 0.000000 5 C 2.435981 2.832231 2.526461 1.472216 0.000000 6 C 1.457590 2.439643 2.876424 2.468396 1.346968 7 H 4.603081 3.454359 2.145943 2.779166 4.226499 8 H 1.089378 2.133871 3.469811 3.959223 3.392015 9 H 2.130003 1.089811 2.187499 3.496768 3.921973 10 C 3.676060 2.442878 1.345343 2.486926 3.781749 11 C 4.214749 3.778913 2.485660 1.344337 2.439344 12 H 3.440691 3.922832 3.498390 2.186652 1.090707 13 H 2.184035 3.394807 3.963326 3.469565 2.134156 14 H 4.872961 4.661619 3.486407 2.138058 2.698323 15 S 4.992322 4.109726 3.257345 3.634887 4.690038 16 O 5.057803 4.423552 3.388617 3.146865 4.086491 17 O 5.997715 4.922251 4.069709 4.695214 5.900899 18 H 4.047365 2.705008 2.139672 3.487772 4.665917 19 H 4.920183 4.223477 2.775820 2.145003 3.452277 6 7 8 9 10 6 C 0.000000 7 H 4.925491 0.000000 8 H 2.183206 5.562407 0.000000 9 H 3.442449 3.718530 2.492448 0.000000 10 C 4.221252 1.080446 4.574179 2.639355 0.000000 11 C 3.673366 2.710250 5.301896 4.657326 2.942474 12 H 2.130621 4.930283 4.305180 5.012514 4.658856 13 H 1.088366 6.008488 2.457864 4.305855 5.307405 14 H 4.040496 3.734562 5.932057 5.612117 4.023444 15 S 5.250083 2.910348 5.828608 4.374007 2.909749 16 O 4.910936 3.213238 5.997690 4.987852 3.385621 17 O 6.437311 3.079797 6.785240 4.932688 3.269326 18 H 4.882239 1.795947 4.768103 2.441438 1.080462 19 H 4.602316 2.097642 6.004269 4.928798 2.705179 11 12 13 14 15 11 C 0.000000 12 H 2.633783 0.000000 13 H 4.570984 2.494499 0.000000 14 H 1.081065 2.431090 4.760439 0.000000 15 S 3.664163 5.302010 6.196278 4.417110 0.000000 16 O 2.854941 4.443604 5.785624 3.346816 1.411923 17 O 4.620427 6.558343 7.431142 5.431884 1.411472 18 H 4.022779 5.615170 5.940633 5.103659 3.298176 19 H 1.080825 3.714596 5.561263 1.799439 3.373361 16 17 18 19 16 O 0.000000 17 O 2.605912 0.000000 18 H 4.112881 3.313822 0.000000 19 H 2.715585 4.054325 3.727990 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7334008 0.6140817 0.5488056 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6274322891 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000487 0.000131 0.000396 Rot= 1.000000 -0.000029 -0.000057 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.115627681942E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.42D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.11D-06 Max=5.98D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=9.97D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.67D-08 Max=5.92D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.23D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.28D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000063658 -0.000066150 -0.000143339 2 6 -0.000018515 0.000039292 -0.000001529 3 6 0.000221703 0.000102847 0.000216970 4 6 0.000379294 0.000072799 0.000266766 5 6 0.000365023 -0.000058990 0.000165719 6 6 0.000131219 -0.000106423 -0.000025079 7 1 0.000035225 0.000022514 0.000039880 8 1 -0.000026248 -0.000003858 -0.000024397 9 1 -0.000013793 0.000009439 -0.000005068 10 6 0.000295469 0.000201261 0.000401724 11 6 0.000576512 0.000129292 0.000436520 12 1 0.000044061 -0.000012320 0.000022159 13 1 0.000007500 -0.000016341 -0.000007934 14 1 0.000061269 0.000004065 0.000046509 15 16 -0.001138885 0.000057644 -0.000831325 16 8 -0.001000398 0.000147796 -0.000482432 17 8 0.000074914 -0.000560845 -0.000156952 18 1 0.000017189 0.000020201 0.000037195 19 1 0.000052120 0.000017775 0.000044612 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138885 RMS 0.000295961 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 42 Maximum DWI gradient std dev = 0.007528757 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.19009 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744081 -1.169647 -0.506115 2 6 0 1.622728 -1.550221 0.136313 3 6 0 0.718582 -0.578372 0.774704 4 6 0 1.077750 0.859164 0.656945 5 6 0 2.320304 1.187672 -0.061265 6 6 0 3.104083 0.239080 -0.609101 7 1 0 -1.056855 -0.353499 1.958331 8 1 0 3.416817 -1.891744 -0.967315 9 1 0 1.344287 -2.600362 0.222229 10 6 0 -0.382374 -1.003650 1.420114 11 6 0 0.310804 1.843750 1.156298 12 1 0 2.572655 2.246412 -0.131999 13 1 0 4.021303 0.484246 -1.141238 14 1 0 0.551368 2.892786 1.054977 15 16 0 -2.142328 -0.138022 -0.756135 16 8 0 -1.727174 1.210661 -0.788255 17 8 0 -3.233479 -0.831447 -0.190469 18 1 0 -0.655675 -2.045248 1.508026 19 1 0 -0.620430 1.678234 1.679345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347213 0.000000 3 C 2.468350 1.472927 0.000000 4 C 2.871488 2.524518 1.486398 0.000000 5 C 2.436069 2.832262 2.526514 1.472305 0.000000 6 C 1.457643 2.439602 2.876415 2.468482 1.346945 7 H 4.602902 3.454281 2.145628 2.778614 4.226012 8 H 1.089359 2.133867 3.469877 3.959412 3.392059 9 H 2.129989 1.089820 2.187505 3.496904 3.922012 10 C 3.675954 2.442810 1.345184 2.486859 3.781646 11 C 4.214857 3.778962 2.485674 1.344236 2.439465 12 H 3.440758 3.922853 3.498443 2.186694 1.090695 13 H 2.184042 3.394754 3.963327 3.469658 2.134139 14 H 4.873229 4.661767 3.486468 2.138020 2.698619 15 S 5.000375 4.119031 3.274474 3.655144 4.706952 16 O 5.073223 4.438371 3.409575 3.174863 4.112314 17 O 5.995434 4.919976 4.076075 4.707756 5.910841 18 H 4.047442 2.705138 2.139642 3.487795 4.665930 19 H 4.920021 4.223225 2.775536 2.144760 3.452288 6 7 8 9 10 6 C 0.000000 7 H 4.925065 0.000000 8 H 2.183238 5.562315 0.000000 9 H 3.442445 3.718592 2.492496 0.000000 10 C 4.221076 1.080416 4.574099 2.639275 0.000000 11 C 3.673419 2.709548 5.301978 4.657328 2.942411 12 H 2.130593 4.929743 4.305194 5.012543 4.658772 13 H 1.088379 6.008064 2.457840 4.305841 5.307234 14 H 4.040751 3.733738 5.932300 5.612207 4.023359 15 S 5.262001 2.931384 5.833029 4.379132 2.929644 16 O 4.931239 3.231046 6.009794 4.997884 3.404197 17 O 6.440961 3.095718 6.778949 4.924968 3.279090 18 H 4.882230 1.796033 4.768236 2.441572 1.080439 19 H 4.602190 2.096721 6.004075 4.928457 2.704880 11 12 13 14 15 11 C 0.000000 12 H 2.633973 0.000000 13 H 4.571075 2.494469 0.000000 14 H 1.081024 2.431524 4.760764 0.000000 15 S 3.688181 5.320351 6.206921 4.440937 0.000000 16 O 2.887117 4.471240 5.804935 3.379172 1.411499 17 O 4.640302 6.571744 7.434169 5.454000 1.411180 18 H 4.022699 5.615171 5.940629 5.103567 3.312714 19 H 1.080820 3.714780 5.561204 1.799468 3.398017 16 17 18 19 16 O 0.000000 17 O 2.607011 0.000000 18 H 4.125768 3.317117 0.000000 19 H 2.744551 4.077098 3.727588 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7241590 0.6107975 0.5466873 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2841102852 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000488 0.000129 0.000395 Rot= 1.000000 -0.000027 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.117045125368E-01 A.U. after 13 cycles NFock= 12 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=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.16D-03 Max=1.14D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.08D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.90D-04 Max=1.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.41D-05 Max=6.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.05D-06 Max=5.94D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=9.91D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.38D-07 Max=2.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.63D-08 Max=5.88D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.22D-08 Max=1.28D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.26D-09 Max=2.27D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058499 -0.000062028 -0.000127626 2 6 -0.000018920 0.000037280 0.000000150 3 6 0.000205620 0.000095740 0.000200740 4 6 0.000353274 0.000067630 0.000246803 5 6 0.000338763 -0.000057078 0.000149748 6 6 0.000122604 -0.000100836 -0.000021145 7 1 0.000033370 0.000020699 0.000037409 8 1 -0.000024391 -0.000003424 -0.000021651 9 1 -0.000013064 0.000009221 -0.000004545 10 6 0.000273078 0.000188444 0.000369136 11 6 0.000538973 0.000118440 0.000403047 12 1 0.000040767 -0.000011840 0.000019813 13 1 0.000006994 -0.000015454 -0.000007036 14 1 0.000057005 0.000003561 0.000042298 15 16 -0.001062763 0.000053961 -0.000776691 16 8 -0.000946201 0.000140181 -0.000436285 17 8 0.000088474 -0.000520040 -0.000149584 18 1 0.000015537 0.000019078 0.000033785 19 1 0.000049380 0.000016466 0.000041634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062763 RMS 0.000276138 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 = 0.000000022 at pt 43 Maximum DWI gradient std dev = 0.008060272 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.45925 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.742748 -1.171209 -0.509059 2 6 0 1.622332 -1.549504 0.136272 3 6 0 0.723206 -0.576092 0.779468 4 6 0 1.085973 0.860722 0.662655 5 6 0 2.328066 1.186580 -0.057724 6 6 0 3.107180 0.236596 -0.609735 7 1 0 -1.048304 -0.347396 1.967707 8 1 0 3.411523 -1.894410 -0.974229 9 1 0 1.340715 -2.598916 0.220844 10 6 0 -0.376009 -0.999280 1.428902 11 6 0 0.323346 1.846605 1.165811 12 1 0 2.583952 2.244588 -0.126506 13 1 0 4.023918 0.479861 -1.143596 14 1 0 0.567164 2.895064 1.066720 15 16 0 -2.151230 -0.137282 -0.763176 16 8 0 -1.743752 1.213315 -0.795820 17 8 0 -3.232716 -0.841221 -0.192638 18 1 0 -0.651589 -2.040226 1.517176 19 1 0 -0.607285 1.682690 1.690422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347179 0.000000 3 C 2.468404 1.472976 0.000000 4 C 2.871683 2.524668 1.486499 0.000000 5 C 2.436152 2.832288 2.526555 1.472388 0.000000 6 C 1.457690 2.439560 2.876400 2.468560 1.346925 7 H 4.602729 3.454202 2.145335 2.778101 4.225557 8 H 1.089339 2.133864 3.469936 3.959586 3.392102 9 H 2.129977 1.089828 2.187508 3.497024 3.922046 10 C 3.675854 2.442745 1.345038 2.486792 3.781543 11 C 4.214962 3.779004 2.485681 1.344147 2.439584 12 H 3.440819 3.922869 3.498486 2.186733 1.090683 13 H 2.184049 3.394702 3.963321 3.469744 2.134124 14 H 4.873481 4.661898 3.486515 2.137984 2.698901 15 S 5.008454 4.128335 3.291609 3.675390 4.723809 16 O 5.088897 4.453368 3.430655 3.202939 4.138261 17 O 5.992928 4.917452 4.082230 4.720085 5.920513 18 H 4.047511 2.705258 2.139617 3.487811 4.665933 19 H 4.919876 4.222990 2.775273 2.144542 3.452307 6 7 8 9 10 6 C 0.000000 7 H 4.924662 0.000000 8 H 2.183269 5.562220 0.000000 9 H 3.442439 3.718640 2.492544 0.000000 10 C 4.220905 1.080391 4.574024 2.639200 0.000000 11 C 3.673476 2.708893 5.302056 4.657323 2.942342 12 H 2.130566 4.929238 4.305208 5.012566 4.658685 13 H 1.088391 6.007662 2.457819 4.305827 5.307068 14 H 4.040994 3.732969 5.932529 5.612280 4.023265 15 S 5.273918 2.952679 5.837488 4.384246 2.949518 16 O 4.951783 3.249084 6.022179 5.008058 3.422819 17 O 6.444372 3.111689 6.772444 4.916983 3.288639 18 H 4.882214 1.796117 4.768358 2.441697 1.080418 19 H 4.602082 2.095860 6.003900 4.928134 2.704597 11 12 13 14 15 11 C 0.000000 12 H 2.634162 0.000000 13 H 4.571168 2.494441 0.000000 14 H 1.080986 2.431941 4.761076 0.000000 15 S 3.712186 5.338595 6.217559 4.464673 0.000000 16 O 2.919238 4.498947 5.824510 3.411402 1.411105 17 O 4.659975 6.584847 7.436956 5.475846 1.410905 18 H 4.022612 5.615162 5.940616 5.103465 3.327180 19 H 1.080815 3.714963 5.561160 1.799496 3.422894 16 17 18 19 16 O 0.000000 17 O 2.608057 0.000000 18 H 4.138635 3.320135 0.000000 19 H 2.773674 4.099869 3.727207 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7150523 0.6075456 0.5445713 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.9445919014 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000488 0.000127 0.000394 Rot= 1.000000 -0.000025 -0.000056 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.118366380494E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=1.15D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.62D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.39D-05 Max=6.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.00D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=9.84D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.58D-08 Max=5.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.20D-08 Max=1.27D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.25D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053979 -0.000058204 -0.000113846 2 6 -0.000018463 0.000035082 0.000002449 3 6 0.000191303 0.000088503 0.000186925 4 6 0.000328813 0.000062424 0.000228475 5 6 0.000313918 -0.000055239 0.000135135 6 6 0.000113769 -0.000095296 -0.000018454 7 1 0.000031719 0.000018941 0.000035213 8 1 -0.000022720 -0.000003005 -0.000019246 9 1 -0.000012258 0.000008936 -0.000003939 10 6 0.000253902 0.000175614 0.000341507 11 6 0.000502831 0.000108048 0.000371452 12 1 0.000037662 -0.000011360 0.000017692 13 1 0.000006397 -0.000014570 -0.000006347 14 1 0.000052918 0.000003094 0.000038399 15 16 -0.000993781 0.000052182 -0.000728202 16 8 -0.000893988 0.000133005 -0.000393450 17 8 0.000101102 -0.000481282 -0.000143367 18 1 0.000014232 0.000017939 0.000030973 19 1 0.000046623 0.000015186 0.000038632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993781 RMS 0.000257905 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 = 0.000000020 at pt 47 Maximum DWI gradient std dev = 0.008682538 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.72841 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741432 -1.172784 -0.511885 2 6 0 1.621927 -1.548793 0.136295 3 6 0 0.727834 -0.573828 0.784237 4 6 0 1.094188 0.862239 0.668314 5 6 0 2.335771 1.185449 -0.054289 6 6 0 3.110263 0.234075 -0.610354 7 1 0 -1.039640 -0.341357 1.977254 8 1 0 3.406272 -1.897085 -0.980921 9 1 0 1.337133 -2.597460 0.219555 10 6 0 -0.369652 -0.994929 1.437663 11 6 0 0.335862 1.849419 1.175202 12 1 0 2.595144 2.242713 -0.121234 13 1 0 4.026517 0.475435 -1.145933 14 1 0 0.582863 2.897285 1.078158 15 16 0 -2.160129 -0.136496 -0.770292 16 8 0 -1.760520 1.216064 -0.803131 17 8 0 -3.231691 -0.851006 -0.194830 18 1 0 -0.647551 -2.035215 1.526218 19 1 0 -0.594067 1.687120 1.701550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347149 0.000000 3 C 2.468452 1.473020 0.000000 4 C 2.871864 2.524802 1.486587 0.000000 5 C 2.436230 2.832309 2.526588 1.472464 0.000000 6 C 1.457734 2.439518 2.876380 2.468632 1.346907 7 H 4.602563 3.454124 2.145063 2.777623 4.225128 8 H 1.089321 2.133862 3.469989 3.959745 3.392143 9 H 2.129967 1.089836 2.187510 3.497131 3.922075 10 C 3.675760 2.442685 1.344904 2.486724 3.781440 11 C 4.215061 3.779038 2.485683 1.344068 2.439702 12 H 3.440876 3.922880 3.498518 2.186770 1.090671 13 H 2.184053 3.394652 3.963309 3.469822 2.134110 14 H 4.873717 4.662013 3.486550 2.137952 2.699168 15 S 5.016570 4.137684 3.308799 3.695625 4.740604 16 O 5.104801 4.468545 3.451862 3.231053 4.164289 17 O 5.990180 4.914687 4.088182 4.732172 5.929885 18 H 4.047573 2.705369 2.139596 3.487821 4.665929 19 H 4.919746 4.222770 2.775027 2.144344 3.452332 6 7 8 9 10 6 C 0.000000 7 H 4.924281 0.000000 8 H 2.183297 5.562124 0.000000 9 H 3.442431 3.718676 2.492590 0.000000 10 C 4.220739 1.080370 4.573952 2.639130 0.000000 11 C 3.673534 2.708282 5.302130 4.657310 2.942269 12 H 2.130542 4.928766 4.305220 5.012585 4.658595 13 H 1.088402 6.007279 2.457801 4.305813 5.306905 14 H 4.041227 3.732251 5.932742 5.612339 4.023166 15 S 5.285825 2.974302 5.841992 4.389418 2.969475 16 O 4.972524 3.267380 6.034820 5.018397 3.441534 17 O 6.447515 3.127744 6.765706 4.908764 3.298032 18 H 4.882191 1.796196 4.768470 2.441814 1.080400 19 H 4.601989 2.095059 6.003740 4.927826 2.704328 11 12 13 14 15 11 C 0.000000 12 H 2.634348 0.000000 13 H 4.571262 2.494415 0.000000 14 H 1.080950 2.432341 4.761375 0.000000 15 S 3.736144 5.356728 6.228175 4.488274 0.000000 16 O 2.951229 4.526677 5.844300 3.443428 1.410738 17 O 4.679392 6.597615 7.439464 5.497364 1.410647 18 H 4.022523 5.615144 5.940594 5.103355 3.341704 19 H 1.080810 3.715144 5.561128 1.799522 3.447917 16 17 18 19 16 O 0.000000 17 O 2.609052 0.000000 18 H 4.151551 3.322971 0.000000 19 H 2.802844 4.122548 3.726846 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7060602 0.6043263 0.5424598 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.6088204595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000487 0.000125 0.000393 Rot= 1.000000 -0.000022 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.119598504114E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.19D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.38D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.95D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=9.76D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.35D-07 Max=2.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.54D-08 Max=5.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.19D-08 Max=1.25D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.23D-09 Max=2.26D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050009 -0.000054672 -0.000101763 2 6 -0.000017319 0.000032720 0.000005185 3 6 0.000178551 0.000081184 0.000175182 4 6 0.000305812 0.000057173 0.000211520 5 6 0.000290478 -0.000053490 0.000121792 6 6 0.000104889 -0.000089845 -0.000016708 7 1 0.000030258 0.000017240 0.000033276 8 1 -0.000021219 -0.000002598 -0.000017133 9 1 -0.000011403 0.000008596 -0.000003281 10 6 0.000237655 0.000162839 0.000318249 11 6 0.000467911 0.000098187 0.000341352 12 1 0.000034739 -0.000010885 0.000015780 13 1 0.000005745 -0.000013698 -0.000005816 14 1 0.000048992 0.000002678 0.000034757 15 16 -0.000931285 0.000051977 -0.000684988 16 8 -0.000843768 0.000126332 -0.000353411 17 8 0.000112890 -0.000444474 -0.000138307 18 1 0.000013238 0.000016785 0.000028687 19 1 0.000043845 0.000013952 0.000035628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000931285 RMS 0.000241107 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 = 0.000000018 at pt 47 Maximum DWI gradient std dev = 0.009403946 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 6.99757 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740128 -1.174373 -0.514601 2 6 0 1.621529 -1.548097 0.136400 3 6 0 0.732479 -0.571595 0.789039 4 6 0 1.102384 0.863706 0.673921 5 6 0 2.343406 1.184277 -0.050961 6 6 0 3.113316 0.231524 -0.610975 7 1 0 -1.030834 -0.335409 1.987019 8 1 0 3.401060 -1.899766 -0.987416 9 1 0 1.333574 -2.596008 0.218396 10 6 0 -0.363263 -0.990622 1.446459 11 6 0 0.348312 1.852178 1.184439 12 1 0 2.606214 2.240787 -0.116181 13 1 0 4.029072 0.470977 -1.148280 14 1 0 0.598416 2.899443 1.089254 15 16 0 -2.169037 -0.135643 -0.777508 16 8 0 -1.777457 1.218912 -0.810161 17 8 0 -3.230390 -0.860794 -0.197057 18 1 0 -0.643498 -2.030244 1.535242 19 1 0 -0.580833 1.691507 1.712656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347121 0.000000 3 C 2.468496 1.473059 0.000000 4 C 2.872030 2.524923 1.486665 0.000000 5 C 2.436304 2.832326 2.526612 1.472534 0.000000 6 C 1.457773 2.439477 2.876356 2.468697 1.346891 7 H 4.602403 3.454046 2.144810 2.777178 4.224725 8 H 1.089303 2.133861 3.470037 3.959891 3.392182 9 H 2.129959 1.089844 2.187510 3.497224 3.922100 10 C 3.675671 2.442628 1.344780 2.486658 3.781336 11 C 4.215155 3.779065 2.485679 1.343997 2.439816 12 H 3.440929 3.922887 3.498542 2.186805 1.090659 13 H 2.184057 3.394602 3.963293 3.469893 2.134099 14 H 4.873937 4.662113 3.486575 2.137922 2.699421 15 S 5.024737 4.147125 3.326096 3.715849 4.757330 16 O 5.120913 4.483907 3.473202 3.259164 4.190357 17 O 5.987174 4.911690 4.093941 4.743989 5.938927 18 H 4.047629 2.705472 2.139577 3.487826 4.665917 19 H 4.919627 4.222560 2.774795 2.144165 3.452362 6 7 8 9 10 6 C 0.000000 7 H 4.923918 0.000000 8 H 2.183323 5.562028 0.000000 9 H 3.442423 3.718704 2.492636 0.000000 10 C 4.220578 1.080352 4.573884 2.639064 0.000000 11 C 3.673592 2.707714 5.302198 4.657289 2.942194 12 H 2.130520 4.928321 4.305231 5.012599 4.658502 13 H 1.088413 6.006913 2.457784 4.305800 5.306746 14 H 4.041447 3.731582 5.932940 5.612383 4.023062 15 S 5.297716 2.996334 5.846552 4.394714 2.989622 16 O 4.993423 3.285967 6.047695 5.028923 3.460393 17 O 6.450356 3.143925 6.758717 4.900341 3.307328 18 H 4.882161 1.796273 4.768572 2.441923 1.080384 19 H 4.601908 2.094317 6.003591 4.927531 2.704074 11 12 13 14 15 11 C 0.000000 12 H 2.634530 0.000000 13 H 4.571355 2.494390 0.000000 14 H 1.080915 2.432725 4.761660 0.000000 15 S 3.760015 5.374736 6.238751 4.511689 0.000000 16 O 2.983010 4.554383 5.864257 3.475159 1.410397 17 O 4.698495 6.610014 7.441655 5.518490 1.410403 18 H 4.022431 5.615117 5.940566 5.103241 3.356426 19 H 1.080805 3.715322 5.561104 1.799547 3.473008 16 17 18 19 16 O 0.000000 17 O 2.609998 0.000000 18 H 4.164589 3.325731 0.000000 19 H 2.831936 4.145044 3.726504 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6971632 0.6011396 0.5403549 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.2767289321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000486 0.000121 0.000392 Rot= 1.000000 -0.000019 -0.000055 0.000070 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120747947582E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.17D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.89D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.37D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.90D-06 Max=5.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=9.68D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.13D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.50D-08 Max=5.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.18D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-09 Max=2.24D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046493 -0.000051424 -0.000091136 2 6 -0.000015658 0.000030232 0.000008163 3 6 0.000167176 0.000073807 0.000165220 4 6 0.000284181 0.000051904 0.000195705 5 6 0.000268421 -0.000051844 0.000109616 6 6 0.000096149 -0.000084539 -0.000015620 7 1 0.000028991 0.000015599 0.000031594 8 1 -0.000019869 -0.000002204 -0.000015274 9 1 -0.000010526 0.000008207 -0.000002605 10 6 0.000224073 0.000150200 0.000298823 11 6 0.000434137 0.000088915 0.000312536 12 1 0.000031998 -0.000010422 0.000014060 13 1 0.000005065 -0.000012845 -0.000005401 14 1 0.000045209 0.000002324 0.000031323 15 16 -0.000874715 0.000053027 -0.000646285 16 8 -0.000795630 0.000120208 -0.000315839 17 8 0.000123921 -0.000409534 -0.000134389 18 1 0.000012517 0.000015615 0.000026857 19 1 0.000041055 0.000012773 0.000032653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874715 RMS 0.000225630 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 = 0.000000017 at pt 57 Maximum DWI gradient std dev = 0.010236734 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.26673 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.738836 -1.175976 -0.517217 2 6 0 1.621157 -1.547426 0.136605 3 6 0 0.737157 -0.569410 0.793901 4 6 0 1.110545 0.865114 0.679471 5 6 0 2.350954 1.183062 -0.047742 6 6 0 3.116323 0.228944 -0.611612 7 1 0 -1.021851 -0.329578 1.997052 8 1 0 3.395881 -1.902448 -0.993737 9 1 0 1.330069 -2.594574 0.217395 10 6 0 -0.356797 -0.986386 1.455355 11 6 0 0.360657 1.854872 1.193481 12 1 0 2.617140 2.238813 -0.111341 13 1 0 4.031562 0.466499 -1.150659 14 1 0 0.613766 2.901530 1.099959 15 16 0 -2.177964 -0.134702 -0.784846 16 8 0 -1.794541 1.221869 -0.816884 17 8 0 -3.228799 -0.870574 -0.199333 18 1 0 -0.639364 -2.025343 1.544345 19 1 0 -0.567646 1.695831 1.723660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347095 0.000000 3 C 2.468536 1.473095 0.000000 4 C 2.872184 2.525030 1.486732 0.000000 5 C 2.436374 2.832340 2.526631 1.472598 0.000000 6 C 1.457809 2.439435 2.876329 2.468755 1.346877 7 H 4.602250 3.453969 2.144574 2.776765 4.224343 8 H 1.089285 2.133860 3.470080 3.960023 3.392219 9 H 2.129953 1.089852 2.187508 3.497306 3.922121 10 C 3.675585 2.442574 1.344666 2.486592 3.781233 11 C 4.215242 3.779084 2.485671 1.343934 2.439927 12 H 3.440978 3.922890 3.498559 2.186838 1.090647 13 H 2.184059 3.394554 3.963272 3.469958 2.134088 14 H 4.874139 4.662199 3.486592 2.137894 2.699662 15 S 5.032971 4.156703 3.343552 3.736061 4.773984 16 O 5.137214 4.499458 3.494682 3.287230 4.216422 17 O 5.983895 4.908468 4.099515 4.755504 5.947609 18 H 4.047678 2.705567 2.139560 3.487827 4.665899 19 H 4.919515 4.222359 2.774577 2.144002 3.452394 6 7 8 9 10 6 C 0.000000 7 H 4.923572 0.000000 8 H 2.183348 5.561932 0.000000 9 H 3.442414 3.718724 2.492681 0.000000 10 C 4.220420 1.080337 4.573818 2.639002 0.000000 11 C 3.673649 2.707190 5.302260 4.657260 2.942119 12 H 2.130499 4.927901 4.305241 5.012609 4.658406 13 H 1.088424 6.006564 2.457768 4.305787 5.306588 14 H 4.041656 3.730962 5.933122 5.612412 4.022958 15 S 5.309588 3.018863 5.851180 4.400199 3.010069 16 O 5.014441 3.304886 6.060785 5.039658 3.479449 17 O 6.452867 3.160286 6.751461 4.891740 3.316595 18 H 4.882126 1.796346 4.768665 2.442025 1.080369 19 H 4.601834 2.093640 6.003449 4.927243 2.703836 11 12 13 14 15 11 C 0.000000 12 H 2.634708 0.000000 13 H 4.571446 2.494368 0.000000 14 H 1.080881 2.433095 4.761931 0.000000 15 S 3.783752 5.392606 6.249278 4.534859 0.000000 16 O 3.014489 4.582019 5.884341 3.506493 1.410079 17 O 4.717222 6.622012 7.443496 5.539155 1.410173 18 H 4.022340 5.615082 5.940528 5.103126 3.371490 19 H 1.080800 3.715497 5.561086 1.799568 3.498082 16 17 18 19 16 O 0.000000 17 O 2.610897 0.000000 18 H 4.177824 3.328524 0.000000 19 H 2.860817 4.167262 3.726183 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6883434 0.5979856 0.5382582 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.9482512113 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000485 0.000116 0.000392 Rot= 1.000000 -0.000015 -0.000055 0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.121820755195E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.23D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.65D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.35D-05 Max=6.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.85D-06 Max=5.77D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=9.58D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.32D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.46D-08 Max=5.64D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.16D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.19D-09 Max=2.23D-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 -0.000043352 -0.000048461 -0.000081770 2 6 -0.000013630 0.000027648 0.000011240 3 6 0.000157008 0.000066414 0.000156787 4 6 0.000263868 0.000046645 0.000180881 5 6 0.000247727 -0.000050296 0.000098523 6 6 0.000087699 -0.000079433 -0.000014979 7 1 0.000027913 0.000014016 0.000030145 8 1 -0.000018656 -0.000001827 -0.000013633 9 1 -0.000009645 0.000007780 -0.000001934 10 6 0.000212911 0.000137788 0.000282736 11 6 0.000401494 0.000080271 0.000284873 12 1 0.000029434 -0.000009968 0.000012514 13 1 0.000004388 -0.000012017 -0.000005062 14 1 0.000041570 0.000002039 0.000028075 15 16 -0.000823593 0.000055073 -0.000611418 16 8 -0.000749712 0.000114646 -0.000280556 17 8 0.000134273 -0.000376413 -0.000131583 18 1 0.000012037 0.000014433 0.000025422 19 1 0.000038266 0.000011661 0.000029739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823593 RMS 0.000211389 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 = 0.000000016 at pt 61 Maximum DWI gradient std dev = 0.011190635 at pt 95 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.53589 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737554 -1.177595 -0.519740 2 6 0 1.620823 -1.546792 0.136924 3 6 0 0.741882 -0.567290 0.798847 4 6 0 1.118657 0.866452 0.684958 5 6 0 2.358404 1.181803 -0.044632 6 6 0 3.119272 0.226340 -0.612275 7 1 0 -1.012651 -0.323894 2.007412 8 1 0 3.390731 -1.905128 -0.999904 9 1 0 1.326644 -2.593171 0.216574 10 6 0 -0.350210 -0.982249 1.464417 11 6 0 0.372851 1.857490 1.202284 12 1 0 2.627904 2.236790 -0.106713 13 1 0 4.033969 0.462009 -1.153086 14 1 0 0.628852 2.903539 1.110217 15 16 0 -2.186923 -0.133651 -0.792325 16 8 0 -1.811753 1.224942 -0.823267 17 8 0 -3.226904 -0.880339 -0.201674 18 1 0 -0.635079 -2.020545 1.553619 19 1 0 -0.554568 1.700075 1.734480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347072 0.000000 3 C 2.468573 1.473127 0.000000 4 C 2.872325 2.525125 1.486791 0.000000 5 C 2.436440 2.832351 2.526643 1.472657 0.000000 6 C 1.457843 2.439394 2.876299 2.468808 1.346865 7 H 4.602102 3.453895 2.144354 2.776380 4.223981 8 H 1.089267 2.133860 3.470118 3.960143 3.392254 9 H 2.129948 1.089860 2.187506 3.497375 3.922140 10 C 3.675504 2.442523 1.344559 2.486528 3.781129 11 C 4.215320 3.779095 2.485659 1.343878 2.440035 12 H 3.441023 3.922890 3.498569 2.186869 1.090635 13 H 2.184060 3.394507 3.963248 3.470017 2.134078 14 H 4.874325 4.662269 3.486600 2.137868 2.699889 15 S 5.041289 4.166461 3.361215 3.756252 4.790559 16 O 5.153688 4.515202 3.516305 3.315201 4.242445 17 O 5.980325 4.905025 4.104913 4.766687 5.955901 18 H 4.047720 2.705654 2.139545 3.487824 4.665873 19 H 4.919406 4.222162 2.774371 2.143853 3.452427 6 7 8 9 10 6 C 0.000000 7 H 4.923241 0.000000 8 H 2.183370 5.561836 0.000000 9 H 3.442404 3.718739 2.492725 0.000000 10 C 4.220265 1.080325 4.573754 2.638944 0.000000 11 C 3.673703 2.706711 5.302313 4.657223 2.942048 12 H 2.130480 4.927501 4.305251 5.012616 4.658307 13 H 1.088433 6.006227 2.457754 4.305775 5.306432 14 H 4.041851 3.730391 5.933285 5.612427 4.022856 15 S 5.321439 3.041979 5.855890 4.405936 3.030927 16 O 5.035546 3.324184 6.074074 5.050623 3.498756 17 O 6.455020 3.176887 6.743921 4.882984 3.325901 18 H 4.882083 1.796416 4.768747 2.442120 1.080355 19 H 4.601766 2.093031 6.003310 4.926962 2.703619 11 12 13 14 15 11 C 0.000000 12 H 2.634882 0.000000 13 H 4.571533 2.494346 0.000000 14 H 1.080848 2.433451 4.762188 0.000000 15 S 3.807302 5.410324 6.259748 4.557716 0.000000 16 O 3.045565 4.609537 5.904516 3.537315 1.409782 17 O 4.735509 6.633573 7.444955 5.559285 1.409955 18 H 4.022252 5.615039 5.940482 5.103012 3.387041 19 H 1.080796 3.715667 5.561071 1.799587 3.523049 16 17 18 19 16 O 0.000000 17 O 2.611750 0.000000 18 H 4.191340 3.331469 0.000000 19 H 2.889348 4.189106 3.725882 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6795849 0.5948647 0.5361716 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.6233370367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000483 0.000110 0.000391 Rot= 1.000000 -0.000011 -0.000055 0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.122822713311E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.91D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.19D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.88D-04 Max=1.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.33D-05 Max=6.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.80D-06 Max=5.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=9.47D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=5.57D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.15D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.18D-09 Max=2.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040517 -0.000045787 -0.000073477 2 6 -0.000011354 0.000025001 0.000014277 3 6 0.000147882 0.000059057 0.000149674 4 6 0.000244814 0.000041433 0.000166923 5 6 0.000228386 -0.000048847 0.000088430 6 6 0.000079660 -0.000074569 -0.000014609 7 1 0.000027014 0.000012498 0.000028902 8 1 -0.000017562 -0.000001468 -0.000012182 9 1 -0.000008782 0.000007327 -0.000001291 10 6 0.000203949 0.000125690 0.000269527 11 6 0.000370032 0.000072284 0.000258350 12 1 0.000027043 -0.000009526 0.000011130 13 1 0.000003738 -0.000011224 -0.000004771 14 1 0.000038076 0.000001822 0.000025000 15 16 -0.000777476 0.000057882 -0.000579792 16 8 -0.000706179 0.000109634 -0.000247502 17 8 0.000144005 -0.000345079 -0.000129837 18 1 0.000011769 0.000013249 0.000024330 19 1 0.000035502 0.000010622 0.000026919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777476 RMS 0.000198322 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 = 0.000000014 at pt 74 Maximum DWI gradient std dev = 0.012277698 at pt 143 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 = 0.26916 NET REACTION COORDINATE UP TO THIS POINT = 7.80505 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.736282 -1.179231 -0.522178 2 6 0 1.620543 -1.546205 0.137369 3 6 0 0.746668 -0.565252 0.803900 4 6 0 1.126701 0.867711 0.690370 5 6 0 2.365739 1.180497 -0.041633 6 6 0 3.122151 0.223714 -0.612969 7 1 0 -1.003193 -0.318387 2.018156 8 1 0 3.385610 -1.907801 -1.005937 9 1 0 1.323326 -2.591814 0.215951 10 6 0 -0.343455 -0.978239 1.473709 11 6 0 0.384845 1.860020 1.210796 12 1 0 2.638485 2.234721 -0.102294 13 1 0 4.036279 0.457517 -1.155568 14 1 0 0.643607 2.905466 1.119966 15 16 0 -2.195922 -0.132467 -0.799962 16 8 0 -1.829071 1.228143 -0.829280 17 8 0 -3.224691 -0.890077 -0.204099 18 1 0 -0.630571 -2.015881 1.563160 19 1 0 -0.541666 1.704222 1.745035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347050 0.000000 3 C 2.468606 1.473156 0.000000 4 C 2.872454 2.525209 1.486841 0.000000 5 C 2.436502 2.832360 2.526649 1.472711 0.000000 6 C 1.457873 2.439354 2.876266 2.468855 1.346855 7 H 4.601958 3.453822 2.144149 2.776022 4.223635 8 H 1.089249 2.133860 3.470152 3.960251 3.392286 9 H 2.129945 1.089868 2.187503 3.497434 3.922156 10 C 3.675424 2.442475 1.344460 2.486466 3.781023 11 C 4.215389 3.779096 2.485644 1.343827 2.440138 12 H 3.441066 3.922887 3.498572 2.186898 1.090622 13 H 2.184060 3.394461 3.963219 3.470070 2.134070 14 H 4.874492 4.662325 3.486603 2.137844 2.700105 15 S 5.049704 4.176440 3.379129 3.776410 4.807046 16 O 5.170320 4.531142 3.538075 3.343028 4.268382 17 O 5.976453 4.901367 4.110143 4.777501 5.963773 18 H 4.047754 2.705733 2.139530 3.487817 4.665841 19 H 4.919299 4.221968 2.774176 2.143717 3.452460 6 7 8 9 10 6 C 0.000000 7 H 4.922922 0.000000 8 H 2.183390 5.561741 0.000000 9 H 3.442394 3.718750 2.492769 0.000000 10 C 4.220112 1.080315 4.573692 2.638890 0.000000 11 C 3.673753 2.706278 5.302355 4.657176 2.941982 12 H 2.130462 4.927118 4.305259 5.012620 4.658204 13 H 1.088442 6.005899 2.457741 4.305763 5.306276 14 H 4.042033 3.729869 5.933429 5.612428 4.022759 15 S 5.333267 3.065772 5.860694 4.411981 3.052301 16 O 5.056705 3.343909 6.087548 5.061836 3.518371 17 O 6.456788 3.193792 6.736081 4.874096 3.335316 18 H 4.882033 1.796484 4.768820 2.442209 1.080342 19 H 4.601700 2.092499 6.003170 4.926685 2.703424 11 12 13 14 15 11 C 0.000000 12 H 2.635052 0.000000 13 H 4.571615 2.494327 0.000000 14 H 1.080816 2.433795 4.762429 0.000000 15 S 3.830602 5.427873 6.270156 4.580184 0.000000 16 O 3.076135 4.636891 5.924749 3.567507 1.409503 17 O 4.753285 6.644664 7.446005 5.578802 1.409749 18 H 4.022169 5.614987 5.940426 5.102901 3.403221 19 H 1.080791 3.715833 5.561057 1.799603 3.547816 16 17 18 19 16 O 0.000000 17 O 2.612559 0.000000 18 H 4.205219 3.334682 0.000000 19 H 2.917390 4.210480 3.725607 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6708747 0.5917777 0.5340968 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 326.3019667282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000482 0.000103 0.000391 Rot= 1.000000 -0.000007 -0.000056 0.000066 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.123759443297E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.26D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.31D-05 Max=6.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.61D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.94D-07 Max=9.36D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.38D-08 Max=5.51D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.14D-08 Max=1.19D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.16D-09 Max=2.19D-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 -0.000037938 -0.000043387 -0.000066121 2 6 -0.000008947 0.000022331 0.000017210 3 6 0.000139666 0.000051791 0.000143685 4 6 0.000227002 0.000036297 0.000153788 5 6 0.000210378 -0.000047487 0.000079277 6 6 0.000072130 -0.000070000 -0.000014386 7 1 0.000026293 0.000011045 0.000027844 8 1 -0.000016576 -0.000001130 -0.000010901 9 1 -0.000007948 0.000006856 -0.000000684 10 6 0.000196942 0.000114009 0.000258752 11 6 0.000339824 0.000064966 0.000232994 12 1 0.000024821 -0.000009093 0.000009891 13 1 0.000003127 -0.000010472 -0.000004517 14 1 0.000034737 0.000001670 0.000022092 15 16 -0.000735937 0.000061260 -0.000550875 16 8 -0.000665192 0.000105127 -0.000216692 17 8 0.000153159 -0.000315514 -0.000129085 18 1 0.000011677 0.000012070 0.000023515 19 1 0.000032780 0.000009661 0.000024214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735937 RMS 0.000186380 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 = 0.000000014 at pt 63 Maximum DWI gradient std dev = 0.013500406 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.07420 # 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 2.735021 -1.180886 -0.524534 2 6 0 1.620330 -1.545676 0.137948 3 6 0 0.751528 -0.563314 0.809079 4 6 0 1.134658 0.868881 0.695696 5 6 0 2.372946 1.179144 -0.038747 6 6 0 3.124953 0.221069 -0.613699 7 1 0 -0.993435 -0.313089 2.029343 8 1 0 3.380516 -1.910465 -1.011849 9 1 0 1.320136 -2.590516 0.215538 10 6 0 -0.336489 -0.974385 1.483290 11 6 0 0.396588 1.862455 1.218968 12 1 0 2.648863 2.232604 -0.098082 13 1 0 4.038481 0.453032 -1.158110 14 1 0 0.657962 2.907305 1.129138 15 16 0 -2.204970 -0.131130 -0.807765 16 8 0 -1.846474 1.231482 -0.834895 17 8 0 -3.222147 -0.899778 -0.206627 18 1 0 -0.625771 -2.011386 1.573054 19 1 0 -0.529008 1.708258 1.755244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347030 0.000000 3 C 2.468636 1.473183 0.000000 4 C 2.872572 2.525281 1.486885 0.000000 5 C 2.436561 2.832366 2.526651 1.472761 0.000000 6 C 1.457901 2.439314 2.876230 2.468896 1.346845 7 H 4.601819 3.453753 2.143957 2.775689 4.223302 8 H 1.089231 2.133860 3.470183 3.960347 3.392316 9 H 2.129944 1.089875 2.187500 3.497483 3.922169 10 C 3.675347 2.442429 1.344367 2.486405 3.780916 11 C 4.215447 3.779087 2.485628 1.343782 2.440236 12 H 3.441105 3.922881 3.498568 2.186925 1.090610 13 H 2.184059 3.394415 3.963187 3.470117 2.134062 14 H 4.874640 4.662365 3.486601 2.137822 2.700309 15 S 5.058233 4.186673 3.397330 3.796516 4.823434 16 O 5.187094 4.547281 3.559994 3.370658 4.294193 17 O 5.972264 4.897499 4.115211 4.787912 5.971195 18 H 4.047780 2.705805 2.139515 3.487808 4.665800 19 H 4.919190 4.221775 2.773994 2.143591 3.452492 6 7 8 9 10 6 C 0.000000 7 H 4.922612 0.000000 8 H 2.183409 5.561646 0.000000 9 H 3.442384 3.718760 2.492812 0.000000 10 C 4.219959 1.080307 4.573630 2.638842 0.000000 11 C 3.673797 2.705894 5.302386 4.657120 2.941926 12 H 2.130445 4.926746 4.305266 5.012621 4.658095 13 H 1.088450 6.005579 2.457728 4.305751 5.306117 14 H 4.042201 3.729399 5.933552 5.612413 4.022670 15 S 5.345071 3.090325 5.865606 4.418383 3.074286 16 O 5.077888 3.364110 6.101194 5.073313 3.538345 17 O 6.458149 3.211063 6.727929 4.865096 3.344908 18 H 4.881974 1.796549 4.768883 2.442293 1.080330 19 H 4.601636 2.092049 6.003027 4.926407 2.703256 11 12 13 14 15 11 C 0.000000 12 H 2.635218 0.000000 13 H 4.571691 2.494309 0.000000 14 H 1.080785 2.434128 4.762654 0.000000 15 S 3.853587 5.445235 6.280499 4.602180 0.000000 16 O 3.106093 4.664032 5.945011 3.596945 1.409243 17 O 4.770482 6.655251 7.446619 5.597624 1.409552 18 H 4.022093 5.614924 5.940358 5.102798 3.420165 19 H 1.080785 3.715995 5.561041 1.799616 3.572284 16 17 18 19 16 O 0.000000 17 O 2.613325 0.000000 18 H 4.219541 3.338279 0.000000 19 H 2.944801 4.231287 3.725360 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6622028 0.5887259 0.5320360 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.9841654436 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000479 0.000096 0.000390 Rot= 1.000000 -0.000002 -0.000056 0.000065 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.124636436516E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.28D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.87D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.28D-05 Max=6.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.60D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=5.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.83D-07 Max=9.31D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.25D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.34D-08 Max=5.44D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.13D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.17D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035585 -0.000041267 -0.000059582 2 6 -0.000006493 0.000019671 0.000019962 3 6 0.000132199 0.000044680 0.000138672 4 6 0.000210389 0.000031290 0.000141428 5 6 0.000193683 -0.000046209 0.000071005 6 6 0.000065168 -0.000065751 -0.000014229 7 1 0.000025733 0.000009662 0.000026932 8 1 -0.000015684 -0.000000820 -0.000009761 9 1 -0.000007153 0.000006376 -0.000000124 10 6 0.000191660 0.000102845 0.000249976 11 6 0.000310982 0.000058304 0.000208878 12 1 0.000022767 -0.000008673 0.000008787 13 1 0.000002570 -0.000009764 -0.000004281 14 1 0.000031559 0.000001578 0.000019349 15 16 -0.000698540 0.000065030 -0.000524198 16 8 -0.000626891 0.000101053 -0.000188172 17 8 0.000161770 -0.000287694 -0.000129226 18 1 0.000011736 0.000010911 0.000022933 19 1 0.000030128 0.000008778 0.000021652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000698540 RMS 0.000175511 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 = 0.000000013 at pt 81 Maximum DWI gradient std dev = 0.014863923 at pt 143 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 = 0.26915 NET REACTION COORDINATE UP TO THIS POINT = 8.34335 # 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 2.733774 -1.182563 -0.526810 2 6 0 1.620194 -1.545216 0.138670 3 6 0 0.756472 -0.561492 0.814399 4 6 0 1.142507 0.869954 0.700921 5 6 0 2.380009 1.177742 -0.035977 6 6 0 3.127670 0.218406 -0.614465 7 1 0 -0.983338 -0.308031 2.041022 8 1 0 3.375453 -1.913117 -1.017651 9 1 0 1.317095 -2.589292 0.215346 10 6 0 -0.329272 -0.970715 1.493212 11 6 0 0.408029 1.864784 1.226748 12 1 0 2.659017 2.230443 -0.094075 13 1 0 4.040571 0.448561 -1.160707 14 1 0 0.671845 2.909053 1.137671 15 16 0 -2.214069 -0.129620 -0.815739 16 8 0 -1.863943 1.234967 -0.840088 17 8 0 -3.219260 -0.909430 -0.209276 18 1 0 -0.620614 -2.007092 1.583379 19 1 0 -0.516659 1.712169 1.765029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347012 0.000000 3 C 2.468662 1.473207 0.000000 4 C 2.872678 2.525343 1.486923 0.000000 5 C 2.436617 2.832370 2.526647 1.472807 0.000000 6 C 1.457927 2.439274 2.876191 2.468931 1.346837 7 H 4.601683 3.453686 2.143778 2.775381 4.222978 8 H 1.089214 2.133861 3.470210 3.960432 3.392344 9 H 2.129944 1.089882 2.187496 3.497520 3.922179 10 C 3.675271 2.442387 1.344281 2.486347 3.780805 11 C 4.215492 3.779068 2.485610 1.343741 2.440329 12 H 3.441142 3.922872 3.498558 2.186950 1.090597 13 H 2.184058 3.394370 3.963150 3.470159 2.134055 14 H 4.874768 4.662390 3.486595 2.137802 2.700502 15 S 5.066884 4.197188 3.415842 3.816544 4.839708 16 O 5.203998 4.563617 3.582062 3.398041 4.319837 17 O 5.967750 4.893425 4.120123 4.797883 5.978137 18 H 4.047797 2.705870 2.139499 3.487796 4.665749 19 H 4.919076 4.221580 2.773823 2.143475 3.452523 6 7 8 9 10 6 C 0.000000 7 H 4.922309 0.000000 8 H 2.183426 5.561550 0.000000 9 H 3.442374 3.718768 2.492856 0.000000 10 C 4.219805 1.080300 4.573570 2.638799 0.000000 11 C 3.673836 2.705562 5.302402 4.657051 2.941882 12 H 2.130430 4.926382 4.305272 5.012618 4.657978 13 H 1.088458 6.005261 2.457716 4.305739 5.305955 14 H 4.042354 3.728981 5.933652 5.612382 4.022591 15 S 5.356846 3.115705 5.870637 4.425183 3.096960 16 O 5.099068 3.384834 6.115000 5.085067 3.558727 17 O 6.459080 3.228757 6.719457 4.856003 3.354736 18 H 4.881904 1.796612 4.768935 2.442374 1.080318 19 H 4.601570 2.091690 6.002877 4.926128 2.703121 11 12 13 14 15 11 C 0.000000 12 H 2.635380 0.000000 13 H 4.571760 2.494293 0.000000 14 H 1.080755 2.434453 4.762864 0.000000 15 S 3.876183 5.462386 6.290772 4.623618 0.000000 16 O 3.135336 4.690914 5.965276 3.625508 1.408999 17 O 4.787029 6.665299 7.446778 5.615672 1.409366 18 H 4.022028 5.614849 5.940276 5.102704 3.437990 19 H 1.080780 3.716153 5.561023 1.799626 3.596352 16 17 18 19 16 O 0.000000 17 O 2.614048 0.000000 18 H 4.234384 3.342370 0.000000 19 H 2.971452 4.251436 3.725145 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6535634 0.5857112 0.5299911 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.6700147313 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000477 0.000087 0.000390 Rot= 1.000000 0.000003 -0.000056 0.000063 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125459032855E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.89D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.22D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.26D-05 Max=6.91D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.59D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.72D-07 Max=9.28D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.22D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.30D-08 Max=5.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.12D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.12D-09 Max=2.14D-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 -0.000033426 -0.000039405 -0.000053736 2 6 -0.000004070 0.000017056 0.000022501 3 6 0.000125358 0.000037782 0.000134479 4 6 0.000194950 0.000026450 0.000129861 5 6 0.000178257 -0.000045005 0.000063536 6 6 0.000058811 -0.000061849 -0.000014071 7 1 0.000025316 0.000008358 0.000026140 8 1 -0.000014876 -0.000000537 -0.000008750 9 1 -0.000006408 0.000005898 0.000000381 10 6 0.000187836 0.000092296 0.000242747 11 6 0.000283608 0.000052280 0.000186062 12 1 0.000020873 -0.000008262 0.000007803 13 1 0.000002072 -0.000009106 -0.000004062 14 1 0.000028559 0.000001525 0.000016782 15 16 -0.000664749 0.000069007 -0.000499290 16 8 -0.000591401 0.000097359 -0.000161993 17 8 0.000169814 -0.000261609 -0.000130165 18 1 0.000011912 0.000009789 0.000022525 19 1 0.000027565 0.000007973 0.000019250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000664749 RMS 0.000165652 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 = 0.000000013 at pt 85 Maximum DWI gradient std dev = 0.016365130 at pt 143 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.61249 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.732542 -1.184262 -0.529009 2 6 0 1.620145 -1.544835 0.139539 3 6 0 0.761506 -0.559802 0.819870 4 6 0 1.150228 0.870922 0.706030 5 6 0 2.386913 1.176288 -0.033324 6 6 0 3.130296 0.215729 -0.615266 7 1 0 -0.972869 -0.303239 2.053233 8 1 0 3.370423 -1.915754 -1.023351 9 1 0 1.314219 -2.588155 0.215379 10 6 0 -0.321769 -0.967254 1.503516 11 6 0 0.419116 1.866999 1.234088 12 1 0 2.668927 2.228238 -0.090271 13 1 0 4.042544 0.444112 -1.163353 14 1 0 0.685191 2.910706 1.145502 15 16 0 -2.223218 -0.127920 -0.823880 16 8 0 -1.881458 1.238608 -0.844840 17 8 0 -3.216020 -0.919019 -0.212065 18 1 0 -0.615043 -2.003029 1.594200 19 1 0 -0.504683 1.715941 1.774319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346995 0.000000 3 C 2.468686 1.473229 0.000000 4 C 2.872773 2.525394 1.486954 0.000000 5 C 2.436670 2.832372 2.526638 1.472849 0.000000 6 C 1.457952 2.439236 2.876148 2.468962 1.346829 7 H 4.601549 3.453623 2.143610 2.775095 4.222661 8 H 1.089196 2.133862 3.470234 3.960504 3.392370 9 H 2.129946 1.089889 2.187491 3.497548 3.922188 10 C 3.675196 2.442348 1.344200 2.486292 3.780689 11 C 4.215524 3.779037 2.485592 1.343703 2.440418 12 H 3.441177 3.922861 3.498540 2.186973 1.090584 13 H 2.184055 3.394326 3.963108 3.470195 2.134048 14 H 4.874875 4.662398 3.486587 2.137783 2.700685 15 S 5.075664 4.208000 3.434678 3.836462 4.855847 16 O 5.221019 4.580151 3.604274 3.425129 4.345277 17 O 5.962902 4.889148 4.124881 4.807381 5.984574 18 H 4.047805 2.705929 2.139481 3.487782 4.665688 19 H 4.918955 4.221381 2.773663 2.143368 3.452553 6 7 8 9 10 6 C 0.000000 7 H 4.922010 0.000000 8 H 2.183441 5.561454 0.000000 9 H 3.442364 3.718779 2.492900 0.000000 10 C 4.219649 1.080295 4.573510 2.638763 0.000000 11 C 3.673867 2.705283 5.302402 4.656970 2.941852 12 H 2.130417 4.926020 4.305277 5.012614 4.657853 13 H 1.088464 6.004942 2.457705 4.305728 5.305786 14 H 4.042493 3.728617 5.933727 5.612333 4.022526 15 S 5.368587 3.141956 5.875795 4.432411 3.120378 16 O 5.120221 3.406120 6.128958 5.097109 3.579557 17 O 6.459563 3.246920 6.710656 4.846833 3.364853 18 H 4.881823 1.796674 4.768976 2.442452 1.080308 19 H 4.601502 2.091430 6.002717 4.925843 2.703022 11 12 13 14 15 11 C 0.000000 12 H 2.635540 0.000000 13 H 4.571822 2.494280 0.000000 14 H 1.080726 2.434771 4.763058 0.000000 15 S 3.898315 5.479302 6.300971 4.644411 0.000000 16 O 3.163773 4.717494 5.985522 3.653089 1.408772 17 O 4.802861 6.674779 7.446464 5.632871 1.409188 18 H 4.021975 5.614760 5.940178 5.102621 3.456786 19 H 1.080774 3.716308 5.561001 1.799632 3.619920 16 17 18 19 16 O 0.000000 17 O 2.614730 0.000000 18 H 4.249816 3.347052 0.000000 19 H 2.997223 4.270841 3.724965 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6449547 0.5827360 0.5279647 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.3596516393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000473 0.000077 0.000389 Rot= 1.000000 0.000009 -0.000057 0.000060 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126232348322E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.88D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.31D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.86D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.23D-05 Max=6.88D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.61D-06 Max=5.54D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.60D-07 Max=9.25D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.19D-07 Max=2.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.27D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.10D-09 Max=2.11D-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 -0.000031456 -0.000037789 -0.000048505 2 6 -0.000001748 0.000014519 0.000024810 3 6 0.000119005 0.000031167 0.000130961 4 6 0.000180617 0.000021835 0.000119059 5 6 0.000164078 -0.000043861 0.000056840 6 6 0.000053060 -0.000058310 -0.000013891 7 1 0.000025020 0.000007132 0.000025402 8 1 -0.000014141 -0.000000287 -0.000007849 9 1 -0.000005715 0.000005427 0.000000836 10 6 0.000185166 0.000082465 0.000236640 11 6 0.000257810 0.000046853 0.000164634 12 1 0.000019139 -0.000007862 0.000006933 13 1 0.000001638 -0.000008500 -0.000003849 14 1 0.000025737 0.000001502 0.000014388 15 16 -0.000634059 0.000073094 -0.000475672 16 8 -0.000558772 0.000093858 -0.000138184 17 8 0.000177323 -0.000237205 -0.000131804 18 1 0.000012180 0.000008722 0.000022239 19 1 0.000025117 0.000007240 0.000017014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634059 RMS 0.000156727 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 = 0.000000012 at pt 94 Maximum DWI gradient std dev = 0.018008917 at pt 191 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 8.88163 # 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 2.731329 -1.185986 -0.531131 2 6 0 1.620190 -1.544542 0.140556 3 6 0 0.766634 -0.558255 0.825498 4 6 0 1.157800 0.871778 0.711010 5 6 0 2.393648 1.174784 -0.030790 6 6 0 3.132828 0.213038 -0.616098 7 1 0 -0.962007 -0.298736 2.065998 8 1 0 3.365433 -1.918376 -1.028951 9 1 0 1.311519 -2.587114 0.215638 10 6 0 -0.313956 -0.964021 1.514226 11 6 0 0.429806 1.869095 1.240946 12 1 0 2.678577 2.225992 -0.086670 13 1 0 4.044400 0.439690 -1.166037 14 1 0 0.697939 2.912265 1.152582 15 16 0 -2.232410 -0.126018 -0.832172 16 8 0 -1.899004 1.242409 -0.849140 17 8 0 -3.212420 -0.928533 -0.215013 18 1 0 -0.609016 -1.999222 1.605561 19 1 0 -0.493134 1.719565 1.783053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346980 0.000000 3 C 2.468707 1.473250 0.000000 4 C 2.872856 2.525436 1.486981 0.000000 5 C 2.436720 2.832372 2.526623 1.472888 0.000000 6 C 1.457974 2.439198 2.876103 2.468986 1.346822 7 H 4.601416 3.453564 2.143454 2.774830 4.222346 8 H 1.089177 2.133863 3.470254 3.960564 3.392393 9 H 2.129949 1.089896 2.187487 3.497565 3.922194 10 C 3.675121 2.442314 1.344124 2.486239 3.780567 11 C 4.215541 3.778993 2.485574 1.343669 2.440503 12 H 3.441209 3.922848 3.498514 2.186996 1.090571 13 H 2.184052 3.394283 3.963061 3.470226 2.134041 14 H 4.874959 4.662389 3.486576 2.137766 2.700859 15 S 5.084571 4.219116 3.453834 3.856233 4.871828 16 O 5.238150 4.596882 3.626628 3.451882 4.370484 17 O 5.957715 4.884672 4.129485 4.816374 5.990482 18 H 4.047803 2.705981 2.139462 3.487765 4.665614 19 H 4.918825 4.221176 2.773516 2.143269 3.452582 6 7 8 9 10 6 C 0.000000 7 H 4.921711 0.000000 8 H 2.183455 5.561356 0.000000 9 H 3.442354 3.718794 2.492945 0.000000 10 C 4.219488 1.080291 4.573450 2.638737 0.000000 11 C 3.673890 2.705060 5.302384 4.656874 2.941839 12 H 2.130404 4.925656 4.305282 5.012607 4.657715 13 H 1.088470 6.004618 2.457695 4.305718 5.305609 14 H 4.042616 3.728307 5.933777 5.612265 4.022476 15 S 5.380282 3.169092 5.881081 4.440082 3.144566 16 O 5.141328 3.427991 6.143060 5.109448 3.600863 17 O 6.459584 3.265580 6.701524 4.837600 3.375295 18 H 4.881728 1.796736 4.769008 2.442531 1.080298 19 H 4.601430 2.091277 6.002543 4.925551 2.702963 11 12 13 14 15 11 C 0.000000 12 H 2.635699 0.000000 13 H 4.571876 2.494269 0.000000 14 H 1.080697 2.435086 4.763237 0.000000 15 S 3.919909 5.495955 6.311089 4.664478 0.000000 16 O 3.191325 4.743738 6.005734 3.679596 1.408559 17 O 4.817920 6.683663 7.445665 5.649155 1.409019 18 H 4.021937 5.614655 5.940062 5.102551 3.476614 19 H 1.080768 3.716461 5.560974 1.799634 3.642892 16 17 18 19 16 O 0.000000 17 O 2.615371 0.000000 18 H 4.265888 3.352399 0.000000 19 H 3.022018 4.289430 3.724823 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6363801 0.5798032 0.5259592 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 325.0532715030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000470 0.000067 0.000388 Rot= 1.000000 0.000014 -0.000057 0.000058 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.126961165807E-01 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.19D-05 Max=6.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.56D-06 Max=5.50D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.48D-07 Max=9.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.16D-07 Max=2.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.24D-08 Max=5.21D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=1.93D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029654 -0.000036400 -0.000043784 2 6 0.000000425 0.000012091 0.000026866 3 6 0.000113010 0.000024918 0.000127958 4 6 0.000167324 0.000017501 0.000109024 5 6 0.000151089 -0.000042770 0.000050847 6 6 0.000047901 -0.000055137 -0.000013658 7 1 0.000024814 0.000005992 0.000024689 8 1 -0.000013469 -0.000000071 -0.000007042 9 1 -0.000005081 0.000004970 0.000001238 10 6 0.000183326 0.000073427 0.000231192 11 6 0.000233679 0.000041972 0.000144643 12 1 0.000017555 -0.000007474 0.000006161 13 1 0.000001264 -0.000007947 -0.000003647 14 1 0.000023106 0.000001487 0.000012173 15 16 -0.000605848 0.000077112 -0.000452897 16 8 -0.000528984 0.000090476 -0.000116723 17 8 0.000184241 -0.000214451 -0.000134009 18 1 0.000012503 0.000007729 0.000022019 19 1 0.000022799 0.000006576 0.000014949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000605848 RMS 0.000148636 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 = 0.000000011 at pt 95 Maximum DWI gradient std dev = 0.019777367 at pt 191 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.15077 # 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 2.730137 -1.187738 -0.533173 2 6 0 1.620332 -1.544342 0.141722 3 6 0 0.771856 -0.556860 0.831279 4 6 0 1.165206 0.872520 0.715846 5 6 0 2.400203 1.173229 -0.028375 6 6 0 3.135265 0.210333 -0.616957 7 1 0 -0.950742 -0.294534 2.079320 8 1 0 3.360485 -1.920983 -1.034451 9 1 0 1.309002 -2.586180 0.216123 10 6 0 -0.305823 -0.961030 1.525350 11 6 0 0.440062 1.871069 1.247288 12 1 0 2.687954 2.223705 -0.083267 13 1 0 4.046143 0.435298 -1.168746 14 1 0 0.710042 2.913728 1.158873 15 16 0 -2.241634 -0.123904 -0.840594 16 8 0 -1.916573 1.246374 -0.852988 17 8 0 -3.208454 -0.937962 -0.218138 18 1 0 -0.602505 -1.995686 1.617485 19 1 0 -0.482060 1.723034 1.791184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346966 0.000000 3 C 2.468724 1.473268 0.000000 4 C 2.872929 2.525467 1.487003 0.000000 5 C 2.436768 2.832371 2.526603 1.472924 0.000000 6 C 1.457996 2.439161 2.876052 2.469006 1.346816 7 H 4.601282 3.453509 2.143307 2.774584 4.222030 8 H 1.089159 2.133864 3.470271 3.960612 3.392415 9 H 2.129955 1.089902 2.187482 3.497571 3.922199 10 C 3.675046 2.442284 1.344054 2.486188 3.780436 11 C 4.215540 3.778934 2.485557 1.343639 2.440584 12 H 3.441240 3.922833 3.498481 2.187017 1.090557 13 H 2.184049 3.394239 3.963008 3.470252 2.134036 14 H 4.875020 4.662362 3.486564 2.137751 2.701025 15 S 5.093599 4.230528 3.473289 3.875813 4.887627 16 O 5.255387 4.613810 3.649118 3.478271 4.395439 17 O 5.952184 4.879997 4.133931 4.824840 5.995846 18 H 4.047791 2.706029 2.139441 3.487745 4.665526 19 H 4.918682 4.220963 2.773381 2.143178 3.452610 6 7 8 9 10 6 C 0.000000 7 H 4.921408 0.000000 8 H 2.183468 5.561258 0.000000 9 H 3.442346 3.718815 2.492991 0.000000 10 C 4.219320 1.080287 4.573391 2.638721 0.000000 11 C 3.673905 2.704893 5.302345 4.656761 2.941844 12 H 2.130394 4.925283 4.305286 5.012597 4.657562 13 H 1.088475 6.004286 2.457686 4.305709 5.305421 14 H 4.042725 3.728052 5.933797 5.612176 4.022442 15 S 5.391917 3.197095 5.886494 4.448198 3.169517 16 O 5.162379 3.450458 6.157306 5.122089 3.622657 17 O 6.459134 3.284750 6.692059 4.828314 3.386082 18 H 4.881617 1.796797 4.769029 2.442613 1.080288 19 H 4.601353 2.091236 6.002352 4.925246 2.702948 11 12 13 14 15 11 C 0.000000 12 H 2.635858 0.000000 13 H 4.571923 2.494262 0.000000 14 H 1.080669 2.435401 4.763402 0.000000 15 S 3.940896 5.512318 6.321117 4.683745 0.000000 16 O 3.217939 4.769624 6.025904 3.704964 1.408361 17 O 4.832163 6.691933 7.444372 5.664476 1.408859 18 H 4.021913 5.614530 5.939924 5.102495 3.497494 19 H 1.080761 3.716615 5.560942 1.799632 3.665180 16 17 18 19 16 O 0.000000 17 O 2.615974 0.000000 18 H 4.282635 3.358461 0.000000 19 H 3.045764 4.307146 3.724723 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6278474 0.5769161 0.5239768 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.7511111413 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000466 0.000056 0.000386 Rot= 1.000000 0.000020 -0.000057 0.000056 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.127649807402E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.86D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.85D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.16D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.55D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.52D-06 Max=5.45D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.36D-07 Max=9.19D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.13D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.21D-08 Max=5.23D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.06D-09 Max=1.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028007 -0.000035219 -0.000039485 2 6 0.000002395 0.000009793 0.000028669 3 6 0.000107247 0.000019105 0.000125284 4 6 0.000154994 0.000013501 0.000099739 5 6 0.000139215 -0.000041723 0.000045491 6 6 0.000043311 -0.000052308 -0.000013356 7 1 0.000024658 0.000004946 0.000023958 8 1 -0.000012849 0.000000109 -0.000006313 9 1 -0.000004505 0.000004533 0.000001588 10 6 0.000181959 0.000065250 0.000225971 11 6 0.000211278 0.000037582 0.000126104 12 1 0.000016113 -0.000007102 0.000005478 13 1 0.000000951 -0.000007449 -0.000003448 14 1 0.000020671 0.000001459 0.000010142 15 16 -0.000579470 0.000080920 -0.000430494 16 8 -0.000501947 0.000087098 -0.000097543 17 8 0.000190514 -0.000193300 -0.000136650 18 1 0.000012847 0.000006830 0.000021813 19 1 0.000020626 0.000005976 0.000013053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579470 RMS 0.000141257 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 = 0.000000010 at pt 107 Maximum DWI gradient std dev = 0.021655202 at pt 191 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.41991 # 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 2.728967 -1.189519 -0.535133 2 6 0 1.620571 -1.544241 0.143035 3 6 0 0.777167 -0.555623 0.837206 4 6 0 1.172434 0.873147 0.720527 5 6 0 2.406573 1.171622 -0.026078 6 6 0 3.137608 0.207615 -0.617836 7 1 0 -0.939078 -0.290637 2.093178 8 1 0 3.355586 -1.923577 -1.039847 9 1 0 1.306670 -2.585357 0.216829 10 6 0 -0.297368 -0.958285 1.536878 11 6 0 0.449857 1.872918 1.253094 12 1 0 2.697053 2.221379 -0.080058 13 1 0 4.047777 0.430935 -1.171468 14 1 0 0.721471 2.915098 1.164354 15 16 0 -2.250871 -0.121576 -0.849116 16 8 0 -1.934163 1.250506 -0.856388 17 8 0 -3.204119 -0.947300 -0.221458 18 1 0 -0.595503 -1.992430 1.629968 19 1 0 -0.471492 1.726346 1.798678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346953 0.000000 3 C 2.468737 1.473285 0.000000 4 C 2.872990 2.525488 1.487021 0.000000 5 C 2.436814 2.832368 2.526578 1.472958 0.000000 6 C 1.458016 2.439124 2.875997 2.469020 1.346811 7 H 4.601148 3.453460 2.143171 2.774355 4.221708 8 H 1.089141 2.133866 3.470284 3.960648 3.392434 9 H 2.129962 1.089909 2.187478 3.497567 3.922203 10 C 3.674970 2.442260 1.343988 2.486139 3.780295 11 C 4.215522 3.778860 2.485540 1.343610 2.440662 12 H 3.441270 3.922816 3.498439 2.187037 1.090543 13 H 2.184045 3.394197 3.962948 3.470272 2.134030 14 H 4.875057 4.662315 3.486550 2.137736 2.701186 15 S 5.102732 4.242217 3.493007 3.895160 4.903217 16 O 5.272733 4.630938 3.671740 3.504285 4.420139 17 O 5.946308 4.875124 4.138215 4.832761 6.000656 18 H 4.047769 2.706072 2.139418 3.487723 4.665423 19 H 4.918525 4.220738 2.773258 2.143094 3.452638 6 7 8 9 10 6 C 0.000000 7 H 4.921100 0.000000 8 H 2.183480 5.561158 0.000000 9 H 3.442338 3.718845 2.493039 0.000000 10 C 4.219144 1.080285 4.573333 2.638717 0.000000 11 C 3.673911 2.704783 5.302284 4.656629 2.941869 12 H 2.130386 4.924898 4.305290 5.012586 4.657392 13 H 1.088479 6.003940 2.457678 4.305700 5.305219 14 H 4.042819 3.727851 5.933788 5.612064 4.022425 15 S 5.403477 3.225907 5.892024 4.456742 3.195188 16 O 5.183377 3.473508 6.171702 5.135040 3.644939 17 O 6.458208 3.304415 6.682261 4.818978 3.397215 18 H 4.881489 1.796860 4.769042 2.442700 1.080280 19 H 4.601270 2.091312 6.002140 4.924925 2.702981 11 12 13 14 15 11 C 0.000000 12 H 2.636021 0.000000 13 H 4.571962 2.494257 0.000000 14 H 1.080642 2.435720 4.763553 0.000000 15 S 3.961215 5.528367 6.331046 4.702156 0.000000 16 O 3.243589 4.795149 6.046038 3.729164 1.408177 17 O 4.845563 6.699579 7.442583 5.678807 1.408707 18 H 4.021906 5.614383 5.939763 5.102455 3.519403 19 H 1.080754 3.716770 5.560903 1.799627 3.686709 16 17 18 19 16 O 0.000000 17 O 2.616538 0.000000 18 H 4.300071 3.365257 0.000000 19 H 3.068422 4.323955 3.724666 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6193690 0.5740779 0.5220195 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.4534281040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000461 0.000045 0.000384 Rot= 1.000000 0.000026 -0.000058 0.000053 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128302014135E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.84D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.12D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.78D-05 Max=1.53D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.47D-06 Max=5.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.23D-07 Max=9.16D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.09D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.18D-08 Max=5.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.07D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.04D-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 -0.000026492 -0.000034223 -0.000035524 2 6 0.000004124 0.000007650 0.000030205 3 6 0.000101614 0.000013805 0.000122752 4 6 0.000143529 0.000009886 0.000091161 5 6 0.000128383 -0.000040713 0.000040702 6 6 0.000039246 -0.000049811 -0.000012972 7 1 0.000024509 0.000003999 0.000023173 8 1 -0.000012270 0.000000254 -0.000005645 9 1 -0.000003987 0.000004120 0.000001893 10 6 0.000180680 0.000057975 0.000220558 11 6 0.000190639 0.000033628 0.000109023 12 1 0.000014805 -0.000006749 0.000004875 13 1 0.000000695 -0.000007003 -0.000003250 14 1 0.000018434 0.000001405 0.000008290 15 16 -0.000554257 0.000084376 -0.000408015 16 8 -0.000477525 0.000083590 -0.000080508 17 8 0.000196091 -0.000173660 -0.000139609 18 1 0.000013173 0.000006038 0.000021572 19 1 0.000018608 0.000005436 0.000011319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554257 RMS 0.000134453 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 = 0.000000009 at pt 113 Maximum DWI gradient std dev = 0.023630208 at pt 143 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.68904 # 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 2.727822 -1.191336 -0.537008 2 6 0 1.620903 -1.544242 0.144491 3 6 0 0.782558 -0.554541 0.843265 4 6 0 1.179475 0.873659 0.725044 5 6 0 2.412758 1.169962 -0.023897 6 6 0 3.139860 0.204879 -0.618727 7 1 0 -0.927035 -0.287035 2.107529 8 1 0 3.350738 -1.926165 -1.045130 9 1 0 1.304517 -2.584649 0.217753 10 6 0 -0.288607 -0.955781 1.548780 11 6 0 0.459180 1.874647 1.258350 12 1 0 2.705875 2.219015 -0.077038 13 1 0 4.049312 0.426597 -1.174186 14 1 0 0.732214 2.916378 1.169022 15 16 0 -2.260100 -0.119033 -0.857698 16 8 0 -1.951788 1.254803 -0.859353 17 8 0 -3.199414 -0.956543 -0.224991 18 1 0 -0.588020 -1.989448 1.642987 19 1 0 -0.461448 1.729504 1.805516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346942 0.000000 3 C 2.468747 1.473301 0.000000 4 C 2.873039 2.525500 1.487036 0.000000 5 C 2.436858 2.832366 2.526546 1.472988 0.000000 6 C 1.458036 2.439089 2.875937 2.469028 1.346806 7 H 4.601012 3.453415 2.143043 2.774142 4.221379 8 H 1.089122 2.133868 3.470293 3.960671 3.392452 9 H 2.129973 1.089915 2.187474 3.497553 3.922206 10 C 3.674893 2.442241 1.343927 2.486093 3.780141 11 C 4.215483 3.778768 2.485523 1.343584 2.440739 12 H 3.441300 3.922798 3.498388 2.187056 1.090529 13 H 2.184042 3.394154 3.962880 3.470288 2.134026 14 H 4.875069 4.662249 3.486536 2.137723 2.701343 15 S 5.111950 4.254149 3.512935 3.914229 4.918570 16 O 5.290203 4.648277 3.694493 3.529928 4.444597 17 O 5.940084 4.870048 4.142328 4.840132 6.004909 18 H 4.047736 2.706112 2.139392 3.487698 4.665302 19 H 4.918350 4.220499 2.773147 2.143017 3.452666 6 7 8 9 10 6 C 0.000000 7 H 4.920782 0.000000 8 H 2.183492 5.561056 0.000000 9 H 3.442332 3.718885 2.493090 0.000000 10 C 4.218958 1.080283 4.573275 2.638728 0.000000 11 C 3.673907 2.704731 5.302198 4.656475 2.941914 12 H 2.130379 4.924496 4.305295 5.012573 4.657202 13 H 1.088483 6.003578 2.457672 4.305694 5.305002 14 H 4.042900 3.727702 5.933748 5.611929 4.022426 15 S 5.414942 3.255436 5.897657 4.465686 3.221501 16 O 5.204337 3.497109 6.186263 5.148307 3.667691 17 O 6.456805 3.324545 6.672128 4.809589 3.408675 18 H 4.881343 1.796925 4.769046 2.442796 1.080273 19 H 4.601181 2.091510 6.001905 4.924586 2.703062 11 12 13 14 15 11 C 0.000000 12 H 2.636188 0.000000 13 H 4.571994 2.494257 0.000000 14 H 1.080616 2.436046 4.763693 0.000000 15 S 3.980818 5.544079 6.340863 4.719667 0.000000 16 O 3.268278 4.820326 6.066155 3.752199 1.408007 17 O 4.858112 6.706601 7.440300 5.692143 1.408564 18 H 4.021915 5.614213 5.939578 5.102430 3.542277 19 H 1.080747 3.716930 5.560859 1.799618 3.707418 16 17 18 19 16 O 0.000000 17 O 2.617067 0.000000 18 H 4.318186 3.372775 0.000000 19 H 3.089981 4.339847 3.724653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6109610 0.5712920 0.5200889 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.1604797807 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000456 0.000034 0.000381 Rot= 1.000000 0.000032 -0.000058 0.000051 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.128920860119E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.83D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.08D-05 Max=6.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.77D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.11D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.05D-07 Max=2.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=5.16D-08 Max=5.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=1.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025087 -0.000033385 -0.000031808 2 6 0.000005588 0.000005674 0.000031459 3 6 0.000096019 0.000009081 0.000120167 4 6 0.000132838 0.000006695 0.000083223 5 6 0.000118501 -0.000039726 0.000036401 6 6 0.000035674 -0.000047627 -0.000012482 7 1 0.000024326 0.000003157 0.000022306 8 1 -0.000011721 0.000000360 -0.000005024 9 1 -0.000003527 0.000003737 0.000002154 10 6 0.000179110 0.000051619 0.000214591 11 6 0.000171757 0.000030068 0.000093372 12 1 0.000013617 -0.000006418 0.000004335 13 1 0.000000490 -0.000006609 -0.000003050 14 1 0.000016397 0.000001313 0.000006620 15 16 -0.000529581 0.000087340 -0.000385057 16 8 -0.000455513 0.000079846 -0.000065434 17 8 0.000200916 -0.000155438 -0.000142766 18 1 0.000013444 0.000005365 0.000021252 19 1 0.000016752 0.000004949 0.000009739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529581 RMS 0.000128083 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 = 0.000000008 at pt 121 Maximum DWI gradient std dev = 0.025692037 at pt 143 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 9.95818 # 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 2.726702 -1.193192 -0.538790 2 6 0 1.621323 -1.544345 0.146084 3 6 0 0.788016 -0.553610 0.849435 4 6 0 1.186326 0.874062 0.729388 5 6 0 2.418763 1.168250 -0.021831 6 6 0 3.142028 0.202119 -0.619623 7 1 0 -0.914647 -0.283710 2.122310 8 1 0 3.345948 -1.928756 -1.050285 9 1 0 1.302533 -2.584056 0.218888 10 6 0 -0.279566 -0.953504 1.561010 11 6 0 0.468031 1.876261 1.263058 12 1 0 2.714430 2.216611 -0.074203 13 1 0 4.050760 0.422273 -1.176886 14 1 0 0.742280 2.917574 1.172887 15 16 0 -2.269293 -0.116282 -0.866299 16 8 0 -1.969472 1.259266 -0.861897 17 8 0 -3.194335 -0.965699 -0.228758 18 1 0 -0.580089 -1.986726 1.656492 19 1 0 -0.451932 1.732516 1.811695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346931 0.000000 3 C 2.468752 1.473315 0.000000 4 C 2.873078 2.525502 1.487047 0.000000 5 C 2.436900 2.832363 2.526508 1.473017 0.000000 6 C 1.458055 2.439055 2.875871 2.469031 1.346802 7 H 4.600873 3.453377 2.142923 2.773942 4.221037 8 H 1.089104 2.133870 3.470299 3.960681 3.392468 9 H 2.129985 1.089921 2.187471 3.497527 3.922208 10 C 3.674814 2.442230 1.343870 2.486047 3.779975 11 C 4.215423 3.778658 2.485507 1.343559 2.440814 12 H 3.441329 3.922779 3.498328 2.187075 1.090514 13 H 2.184038 3.394113 3.962805 3.470300 2.134021 14 H 4.875056 4.662163 3.486522 2.137711 2.701497 15 S 5.121227 4.266283 3.533007 3.932976 4.933661 16 O 5.307824 4.665840 3.717380 3.555225 4.468847 17 O 5.933511 4.864761 4.146256 4.846953 6.008613 18 H 4.047694 2.706150 2.139363 3.487671 4.665164 19 H 4.918156 4.220244 2.773046 2.142946 3.452695 6 7 8 9 10 6 C 0.000000 7 H 4.920452 0.000000 8 H 2.183503 5.560953 0.000000 9 H 3.442327 3.718937 2.493143 0.000000 10 C 4.218760 1.080282 4.573219 2.638755 0.000000 11 C 3.673894 2.704735 5.302086 4.656298 2.941980 12 H 2.130375 4.924071 4.305301 5.012560 4.656990 13 H 1.088486 6.003197 2.457667 4.305688 5.304768 14 H 4.042967 3.727604 5.933675 5.611768 4.022444 15 S 5.426290 3.285556 5.903375 4.474984 3.248350 16 O 5.225293 3.521210 6.201020 5.161902 3.690882 17 O 6.454927 3.345087 6.661658 4.800135 3.420424 18 H 4.881178 1.796991 4.769042 2.442903 1.080267 19 H 4.601084 2.091831 6.001644 4.924223 2.703193 11 12 13 14 15 11 C 0.000000 12 H 2.636363 0.000000 13 H 4.572018 2.494260 0.000000 14 H 1.080591 2.436383 4.763822 0.000000 15 S 3.999666 5.559433 6.350557 4.736257 0.000000 16 O 3.292041 4.845194 6.086293 3.774113 1.407851 17 O 4.869824 6.713009 7.437528 5.704504 1.408429 18 H 4.021941 5.614018 5.939366 5.102420 3.566012 19 H 1.080739 3.717096 5.560808 1.799606 3.727265 16 17 18 19 16 O 0.000000 17 O 2.617561 0.000000 18 H 4.336949 3.380969 0.000000 19 H 3.110464 4.354835 3.724684 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.6026424 0.5685612 0.5181854 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.8725063104 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000450 0.000024 0.000377 Rot= 1.000000 0.000037 -0.000058 0.000048 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.129508721486E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.40D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.83D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=6.64D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.75D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.38D-06 Max=5.32D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.98D-07 Max=9.15D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.01D-07 Max=2.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.13D-08 Max=5.30D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.00D-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 -0.000023758 -0.000032680 -0.000028271 2 6 0.000006759 0.000003878 0.000032429 3 6 0.000090402 0.000004979 0.000117334 4 6 0.000122833 0.000003958 0.000075861 5 6 0.000109476 -0.000038753 0.000032518 6 6 0.000032550 -0.000045727 -0.000011876 7 1 0.000024065 0.000002424 0.000021336 8 1 -0.000011189 0.000000430 -0.000004435 9 1 -0.000003122 0.000003386 0.000002373 10 6 0.000176899 0.000046172 0.000207783 11 6 0.000154592 0.000026864 0.000079099 12 1 0.000012537 -0.000006109 0.000003850 13 1 0.000000330 -0.000006265 -0.000002845 14 1 0.000014556 0.000001181 0.000005127 15 16 -0.000504894 0.000089709 -0.000361284 16 8 -0.000435682 0.000075721 -0.000052097 17 8 0.000204961 -0.000138494 -0.000146026 18 1 0.000013627 0.000004813 0.000020821 19 1 0.000015059 0.000004514 0.000008304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504894 RMS 0.000122016 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 19 Maximum DWI gradient std dev = 0.027847816 at pt 143 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.22732 # 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 2.725609 -1.195095 -0.540472 2 6 0 1.621820 -1.544548 0.147810 3 6 0 0.793525 -0.552818 0.855692 4 6 0 1.192987 0.874364 0.733554 5 6 0 2.424598 1.166484 -0.019878 6 6 0 3.144122 0.199329 -0.620513 7 1 0 -0.901961 -0.280630 2.137439 8 1 0 3.341217 -1.931364 -1.055294 9 1 0 1.300702 -2.583575 0.220228 10 6 0 -0.270285 -0.951430 1.573508 11 6 0 0.476424 1.877769 1.267224 12 1 0 2.722733 2.214164 -0.071549 13 1 0 4.052138 0.417948 -1.179550 14 1 0 0.751695 2.918694 1.175976 15 16 0 -2.278420 -0.113330 -0.874870 16 8 0 -1.987253 1.263894 -0.864036 17 8 0 -3.188882 -0.974777 -0.232779 18 1 0 -0.571756 -1.984238 1.670419 19 1 0 -0.442932 1.735395 1.817220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346922 0.000000 3 C 2.468753 1.473328 0.000000 4 C 2.873105 2.525495 1.487056 0.000000 5 C 2.436941 2.832360 2.526464 1.473044 0.000000 6 C 1.458074 2.439022 2.875798 2.469028 1.346799 7 H 4.600731 3.453344 2.142811 2.773755 4.220681 8 H 1.089085 2.133873 3.470301 3.960679 3.392482 9 H 2.130001 1.089927 2.187468 3.497492 3.922211 10 C 3.674734 2.442226 1.343817 2.486003 3.779793 11 C 4.215340 3.778528 2.485491 1.343536 2.440889 12 H 3.441358 3.922759 3.498258 2.187094 1.090499 13 H 2.184035 3.394071 3.962720 3.470306 2.134018 14 H 4.875017 4.662056 3.486506 2.137700 2.701649 15 S 5.130531 4.278567 3.553146 3.951359 4.948465 16 O 5.325635 4.683651 3.740406 3.580217 4.492941 17 O 5.926585 4.859253 4.149986 4.853236 6.011778 18 H 4.047642 2.706186 2.139331 3.487641 4.665007 19 H 4.917940 4.219971 2.772956 2.142881 3.452726 6 7 8 9 10 6 C 0.000000 7 H 4.920107 0.000000 8 H 2.183514 5.560849 0.000000 9 H 3.442325 3.719003 2.493199 0.000000 10 C 4.218549 1.080281 4.573164 2.638800 0.000000 11 C 3.673871 2.704793 5.301946 4.656096 2.942066 12 H 2.130373 4.923620 4.305308 5.012545 4.656754 13 H 1.088489 6.002794 2.457664 4.305685 5.304514 14 H 4.043022 3.727555 5.933570 5.611580 4.022479 15 S 5.437501 3.316118 5.909156 4.484581 3.275603 16 O 5.246295 3.545739 6.216015 5.175838 3.714467 17 O 6.452581 3.365974 6.650848 4.790596 3.432408 18 H 4.880993 1.797060 4.769033 2.443022 1.080263 19 H 4.600978 2.092273 6.001354 4.923835 2.703375 11 12 13 14 15 11 C 0.000000 12 H 2.636547 0.000000 13 H 4.572036 2.494268 0.000000 14 H 1.080567 2.436734 4.763943 0.000000 15 S 4.017737 5.574414 6.360114 4.751919 0.000000 16 O 3.314939 4.869807 6.106506 3.794978 1.407707 17 O 4.880727 6.718819 7.434273 5.715930 1.408301 18 H 4.021983 5.613795 5.939126 5.102425 3.590473 19 H 1.080732 3.717271 5.560751 1.799590 3.746219 16 17 18 19 16 O 0.000000 17 O 2.618023 0.000000 18 H 4.356312 3.389767 0.000000 19 H 3.129917 4.368956 3.724758 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5944344 0.5658882 0.5163093 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5897236379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000444 0.000013 0.000372 Rot= 1.000000 0.000043 -0.000058 0.000046 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130067311053E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.79D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.82D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.99D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.74D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.34D-06 Max=5.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.85D-07 Max=9.14D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.97D-07 Max=2.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=5.11D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.98D-09 Max=1.85D-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 -0.000022475 -0.000032085 -0.000024849 2 6 0.000007629 0.000002267 0.000033108 3 6 0.000084720 0.000001536 0.000114092 4 6 0.000113434 0.000001681 0.000068986 5 6 0.000101222 -0.000037787 0.000028980 6 6 0.000029834 -0.000044080 -0.000011146 7 1 0.000023693 0.000001803 0.000020255 8 1 -0.000010663 0.000000462 -0.000003867 9 1 -0.000002770 0.000003068 0.000002553 10 6 0.000173754 0.000041602 0.000199938 11 6 0.000139071 0.000023995 0.000066143 12 1 0.000011554 -0.000005824 0.000003408 13 1 0.000000214 -0.000005967 -0.000002630 14 1 0.000012905 0.000001012 0.000003806 15 16 -0.000479770 0.000091420 -0.000336482 16 8 -0.000417778 0.000071072 -0.000040247 17 8 0.000208209 -0.000122680 -0.000149306 18 1 0.000013692 0.000004378 0.000020258 19 1 0.000013526 0.000004126 0.000007001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479770 RMS 0.000116141 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 = 0.000000010 at pt 21 Maximum DWI gradient std dev = 0.030114706 at pt 143 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.49646 # 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 2.724543 -1.197054 -0.542045 2 6 0 1.622383 -1.544849 0.149662 3 6 0 0.799067 -0.552153 0.862008 4 6 0 1.199465 0.874571 0.737535 5 6 0 2.430275 1.164660 -0.018035 6 6 0 3.146153 0.196496 -0.621389 7 1 0 -0.889035 -0.277755 2.152824 8 1 0 3.336553 -1.934004 -1.060135 9 1 0 1.299003 -2.583203 0.221766 10 6 0 -0.260811 -0.949531 1.586205 11 6 0 0.484381 1.879184 1.270864 12 1 0 2.730808 2.211671 -0.069073 13 1 0 4.053463 0.413603 -1.182163 14 1 0 0.760503 2.919745 1.178323 15 16 0 -2.287449 -0.110186 -0.883364 16 8 0 -2.005184 1.268685 -0.865783 17 8 0 -3.183048 -0.983796 -0.237079 18 1 0 -0.563086 -1.981952 1.684687 19 1 0 -0.434425 1.738161 1.822109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346914 0.000000 3 C 2.468749 1.473340 0.000000 4 C 2.873121 2.525480 1.487063 0.000000 5 C 2.436981 2.832358 2.526413 1.473069 0.000000 6 C 1.458092 2.438991 2.875718 2.469019 1.346796 7 H 4.600585 3.453318 2.142706 2.773577 4.220310 8 H 1.089067 2.133876 3.470300 3.960664 3.392496 9 H 2.130019 1.089932 2.187466 3.497446 3.922213 10 C 3.674651 2.442229 1.343768 2.485960 3.779595 11 C 4.215235 3.778378 2.485475 1.343514 2.440965 12 H 3.441388 3.922740 3.498179 2.187112 1.090484 13 H 2.184032 3.394030 3.962627 3.470308 2.134015 14 H 4.874952 4.661929 3.486491 2.137690 2.701803 15 S 5.139830 4.290942 3.573267 3.969336 4.962958 16 O 5.343688 4.701738 3.763580 3.604959 4.516945 17 O 5.919301 4.853505 4.153498 4.858994 6.014419 18 H 4.047581 2.706222 2.139296 3.487608 4.664831 19 H 4.917702 4.219679 2.772875 2.142822 3.452759 6 7 8 9 10 6 C 0.000000 7 H 4.919747 0.000000 8 H 2.183525 5.560742 0.000000 9 H 3.442325 3.719084 2.493259 0.000000 10 C 4.218324 1.080280 4.573110 2.638863 0.000000 11 C 3.673839 2.704905 5.301777 4.655868 2.942172 12 H 2.130374 4.923142 4.305316 5.012530 4.656493 13 H 1.088492 6.002366 2.457663 4.305684 5.304240 14 H 4.043065 3.727551 5.933431 5.611365 4.022530 15 S 5.448552 3.346950 5.914977 4.494415 3.303109 16 O 5.267408 3.570610 6.231303 5.190131 3.738390 17 O 6.449773 3.387126 6.639692 4.780944 3.444562 18 H 4.880787 1.797132 4.769018 2.443157 1.080260 19 H 4.600865 2.092835 6.001033 4.923419 2.703605 11 12 13 14 15 11 C 0.000000 12 H 2.636743 0.000000 13 H 4.572047 2.494280 0.000000 14 H 1.080544 2.437102 4.764056 0.000000 15 S 4.035013 5.589006 6.369522 4.766660 0.000000 16 O 3.337049 4.894239 6.126864 3.814890 1.407576 17 O 4.890867 6.724055 7.430545 5.726481 1.408182 18 H 4.022040 5.613544 5.938859 5.102443 3.615498 19 H 1.080723 3.717456 5.560688 1.799571 3.764262 16 17 18 19 16 O 0.000000 17 O 2.618455 0.000000 18 H 4.376207 3.399074 0.000000 19 H 3.148404 4.382263 3.724873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5863600 0.5632758 0.5144599 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.3123310532 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000437 0.000004 0.000366 Rot= 1.000000 0.000048 -0.000057 0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.130597776386E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.94D-05 Max=6.57D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.30D-06 Max=5.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.73D-07 Max=9.13D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.93D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.08D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.96D-09 Max=1.84D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021207 -0.000031578 -0.000021498 2 6 0.000008190 0.000000840 0.000033490 3 6 0.000078962 -0.000001243 0.000110322 4 6 0.000104577 -0.000000135 0.000062522 5 6 0.000093650 -0.000036813 0.000025725 6 6 0.000027491 -0.000042658 -0.000010285 7 1 0.000023180 0.000001294 0.000019065 8 1 -0.000010132 0.000000458 -0.000003315 9 1 -0.000002469 0.000002786 0.000002695 10 6 0.000169466 0.000037854 0.000190969 11 6 0.000125105 0.000021445 0.000054431 12 1 0.000010656 -0.000005562 0.000003001 13 1 0.000000135 -0.000005711 -0.000002405 14 1 0.000011438 0.000000815 0.000002649 15 16 -0.000453932 0.000092469 -0.000310582 16 8 -0.000401536 0.000065740 -0.000029625 17 8 0.000210660 -0.000107838 -0.000152526 18 1 0.000013619 0.000004052 0.000019549 19 1 0.000012148 0.000003785 0.000005819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453932 RMS 0.000110377 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 = 0.000000011 at pt 23 Maximum DWI gradient std dev = 0.032522074 at pt 286 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 10.76560 # 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 2.723508 -1.199080 -0.543496 2 6 0 1.622997 -1.545244 0.151633 3 6 0 0.804619 -0.551597 0.868351 4 6 0 1.205768 0.874697 0.741326 5 6 0 2.435812 1.162776 -0.016302 6 6 0 3.148136 0.193608 -0.622239 7 1 0 -0.875934 -0.275040 2.168360 8 1 0 3.331959 -1.936696 -1.064779 9 1 0 1.297413 -2.582932 0.223497 10 6 0 -0.251201 -0.947770 1.599024 11 6 0 0.491932 1.880519 1.273993 12 1 0 2.738678 2.209126 -0.066775 13 1 0 4.054758 0.409214 -1.184706 14 1 0 0.768755 2.920739 1.179967 15 16 0 -2.296343 -0.106863 -0.891731 16 8 0 -2.023323 1.273640 -0.867142 17 8 0 -3.176828 -0.992778 -0.241683 18 1 0 -0.554151 -1.979828 1.699209 19 1 0 -0.426383 1.740836 1.826379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346906 0.000000 3 C 2.468741 1.473351 0.000000 4 C 2.873126 2.525457 1.487067 0.000000 5 C 2.437020 2.832357 2.526357 1.473092 0.000000 6 C 1.458111 2.438961 2.875632 2.469005 1.346793 7 H 4.600434 3.453298 2.142607 2.773410 4.219920 8 H 1.089049 2.133880 3.470294 3.960636 3.392509 9 H 2.130040 1.089938 2.187465 3.497390 3.922217 10 C 3.674566 2.442239 1.343723 2.485918 3.779381 11 C 4.215107 3.778208 2.485459 1.343493 2.441042 12 H 3.441418 3.922720 3.498090 2.187131 1.090469 13 H 2.184030 3.393990 3.962525 3.470305 2.134012 14 H 4.874863 4.661781 3.486475 2.137680 2.701957 15 S 5.149088 4.303345 3.593278 3.986868 4.977113 16 O 5.362042 4.720134 3.786910 3.629511 4.540937 17 O 5.911650 4.847498 4.156770 4.864248 6.016555 18 H 4.047511 2.706258 2.139258 3.487573 4.664636 19 H 4.917441 4.219367 2.772802 2.142768 3.452795 6 7 8 9 10 6 C 0.000000 7 H 4.919371 0.000000 8 H 2.183536 5.560634 0.000000 9 H 3.442327 3.719179 2.493322 0.000000 10 C 4.218085 1.080279 4.573058 2.638945 0.000000 11 C 3.673797 2.705066 5.301579 4.655613 2.942297 12 H 2.130377 4.922634 4.305326 5.012516 4.656205 13 H 1.088494 6.001915 2.457665 4.305685 5.303945 14 H 4.043098 3.727589 5.933260 5.611123 4.022596 15 S 5.459419 3.377870 5.920813 4.504412 3.330705 16 O 5.288708 3.595718 6.246949 5.204799 3.762586 17 O 6.446510 3.408455 6.628180 4.771143 3.456808 18 H 4.880561 1.797206 4.768999 2.443307 1.080259 19 H 4.600742 2.093514 6.000681 4.922973 2.703882 11 12 13 14 15 11 C 0.000000 12 H 2.636950 0.000000 13 H 4.572053 2.494297 0.000000 14 H 1.080522 2.437489 4.764163 0.000000 15 S 4.051485 5.603195 6.378766 4.780496 0.000000 16 O 3.358463 4.918574 6.147451 3.833965 1.407457 17 O 4.900297 6.728743 7.426352 5.736229 1.408070 18 H 4.022112 5.613266 5.938563 5.102475 3.640907 19 H 1.080715 3.717652 5.560619 1.799549 3.781384 16 17 18 19 16 O 0.000000 17 O 2.618859 0.000000 18 H 4.396553 3.408777 0.000000 19 H 3.165998 4.394823 3.725028 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5784433 0.5607263 0.5126363 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.0405283172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000431 -0.000004 0.000360 Rot= 1.000000 0.000054 -0.000056 0.000043 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131100843332E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.81D-04 Max=1.69D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.89D-05 Max=6.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.72D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=5.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=9.12D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.91D-07 Max=2.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.05D-08 Max=5.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=1.02D-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 -0.000019931 -0.000031131 -0.000018203 2 6 0.000008439 -0.000000403 0.000033580 3 6 0.000073139 -0.000003367 0.000105957 4 6 0.000096216 -0.000001514 0.000056392 5 6 0.000086682 -0.000035823 0.000022713 6 6 0.000025490 -0.000041437 -0.000009296 7 1 0.000022513 0.000000892 0.000017775 8 1 -0.000009590 0.000000416 -0.000002774 9 1 -0.000002213 0.000002540 0.000002801 10 6 0.000163918 0.000034860 0.000180892 11 6 0.000112585 0.000019211 0.000043880 12 1 0.000009834 -0.000005322 0.000002623 13 1 0.000000091 -0.000005494 -0.000002169 14 1 0.000010143 0.000000602 0.000001644 15 16 -0.000427269 0.000092911 -0.000283664 16 8 -0.000386696 0.000059553 -0.000019976 17 8 0.000212336 -0.000093807 -0.000155625 18 1 0.000013397 0.000003826 0.000018700 19 1 0.000010915 0.000003487 0.000004752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427269 RMS 0.000104682 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 = 0.000000011 at pt 25 Maximum DWI gradient std dev = 0.035113887 at pt 286 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.03474 # 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 2.722504 -1.201183 -0.544811 2 6 0 1.623648 -1.545729 0.153717 3 6 0 0.810158 -0.551131 0.874688 4 6 0 1.211903 0.874751 0.744919 5 6 0 2.441227 1.160828 -0.014679 6 6 0 3.150085 0.190649 -0.623051 7 1 0 -0.862731 -0.272432 2.183939 8 1 0 3.327443 -1.939464 -1.069196 9 1 0 1.295904 -2.582755 0.225414 10 6 0 -0.241515 -0.946108 1.611882 11 6 0 0.499114 1.881793 1.276630 12 1 0 2.746373 2.206522 -0.064657 13 1 0 4.056046 0.404754 -1.187160 14 1 0 0.776512 2.921687 1.180948 15 16 0 -2.305065 -0.103372 -0.899924 16 8 0 -2.041738 1.278756 -0.868110 17 8 0 -3.170212 -1.001748 -0.246619 18 1 0 -0.545036 -1.977821 1.713889 19 1 0 -0.418771 1.743446 1.830052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346900 0.000000 3 C 2.468727 1.473360 0.000000 4 C 2.873120 2.525426 1.487070 0.000000 5 C 2.437058 2.832357 2.526295 1.473114 0.000000 6 C 1.458130 2.438932 2.875538 2.468985 1.346790 7 H 4.600279 3.453283 2.142514 2.773250 4.219513 8 H 1.089031 2.133884 3.470285 3.960596 3.392521 9 H 2.130065 1.089944 2.187465 3.497326 3.922222 10 C 3.674479 2.442257 1.343680 2.485875 3.779151 11 C 4.214956 3.778018 2.485443 1.343473 2.441121 12 H 3.441449 3.922702 3.497992 2.187150 1.090453 13 H 2.184028 3.393950 3.962414 3.470299 2.134011 14 H 4.874750 4.661614 3.486458 2.137670 2.702114 15 S 5.158269 4.315708 3.613080 4.003910 4.990906 16 O 5.380764 4.738871 3.810399 3.653938 4.565000 17 O 5.903626 4.841206 4.159775 4.869018 6.018204 18 H 4.047433 2.706295 2.139218 3.487536 4.664422 19 H 4.917156 4.219034 2.772737 2.142719 3.452834 6 7 8 9 10 6 C 0.000000 7 H 4.918977 0.000000 8 H 2.183548 5.560525 0.000000 9 H 3.442332 3.719290 2.493389 0.000000 10 C 4.217830 1.080277 4.573007 2.639046 0.000000 11 C 3.673746 2.705276 5.301354 4.655332 2.942440 12 H 2.130383 4.922096 4.305339 5.012502 4.655892 13 H 1.088497 6.001438 2.457669 4.305689 5.303630 14 H 4.043121 3.727668 5.933058 5.610855 4.022676 15 S 5.470080 3.408683 5.926637 4.514499 3.358216 16 O 5.310278 3.620946 6.263025 5.219858 3.786976 17 O 6.442800 3.429867 6.616303 4.761154 3.469062 18 H 4.880315 1.797284 4.768976 2.443474 1.080260 19 H 4.600612 2.094302 6.000299 4.922498 2.704205 11 12 13 14 15 11 C 0.000000 12 H 2.637171 0.000000 13 H 4.572054 2.494319 0.000000 14 H 1.080502 2.437897 4.764266 0.000000 15 S 4.067147 5.616966 6.387835 4.793447 0.000000 16 O 3.379273 4.942903 6.168358 3.852323 1.407350 17 O 4.909078 6.732911 7.421703 5.745253 1.407965 18 H 4.022197 5.612961 5.938241 5.102518 3.666507 19 H 1.080707 3.717861 5.560544 1.799525 3.797580 16 17 18 19 16 O 0.000000 17 O 2.619238 0.000000 18 H 4.417254 3.418751 0.000000 19 H 3.182772 4.406709 3.725221 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5707099 0.5582428 0.5108375 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.7745425465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000424 -0.000012 0.000352 Rot= 1.000000 0.000059 -0.000055 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.131576983991E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.34D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.80D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.84D-05 Max=6.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.71D-05 Max=1.51D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=5.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.48D-07 Max=9.11D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=1.90D-07 Max=2.00D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.03D-08 Max=5.32D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=9.97D-09 Max=1.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.91D-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 -0.000018635 -0.000030724 -0.000014961 2 6 0.000008395 -0.000001472 0.000033383 3 6 0.000067279 -0.000004860 0.000100981 4 6 0.000088317 -0.000002477 0.000050561 5 6 0.000080258 -0.000034810 0.000019902 6 6 0.000023798 -0.000040386 -0.000008193 7 1 0.000021688 0.000000597 0.000016410 8 1 -0.000009032 0.000000340 -0.000002247 9 1 -0.000002001 0.000002328 0.000002872 10 6 0.000157100 0.000032537 0.000169826 11 6 0.000101393 0.000017284 0.000034398 12 1 0.000009080 -0.000005103 0.000002270 13 1 0.000000078 -0.000005312 -0.000001920 14 1 0.000009009 0.000000382 0.000000780 15 16 -0.000399845 0.000092895 -0.000255936 16 8 -0.000373007 0.000052301 -0.000011072 17 8 0.000213284 -0.000080434 -0.000158558 18 1 0.000013020 0.000003681 0.000017717 19 1 0.000009820 0.000003233 0.000003786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399845 RMS 0.000099053 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 = 0.000000012 at pt 25 Maximum DWI gradient std dev = 0.037952700 at pt 286 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.30388 # 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 2.721534 -1.203376 -0.545977 2 6 0 1.624316 -1.546299 0.155906 3 6 0 0.815656 -0.550734 0.880984 4 6 0 1.217881 0.874747 0.748305 5 6 0 2.446537 1.158811 -0.013167 6 6 0 3.152018 0.187604 -0.623814 7 1 0 -0.849505 -0.269878 2.199449 8 1 0 3.323012 -1.942330 -1.073350 9 1 0 1.294447 -2.582664 0.227510 10 6 0 -0.231820 -0.944504 1.624696 11 6 0 0.505961 1.883024 1.278789 12 1 0 2.753922 2.203853 -0.062721 13 1 0 4.057353 0.400194 -1.189504 14 1 0 0.783838 2.922602 1.181305 15 16 0 -2.313575 -0.099725 -0.907895 16 8 0 -2.060494 1.284029 -0.868672 17 8 0 -3.163191 -1.010734 -0.251917 18 1 0 -0.535832 -1.975883 1.728628 19 1 0 -0.411553 1.746024 1.833144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346894 0.000000 3 C 2.468709 1.473369 0.000000 4 C 2.873105 2.525389 1.487073 0.000000 5 C 2.437097 2.832359 2.526227 1.473135 0.000000 6 C 1.458149 2.438904 2.875438 2.468960 1.346788 7 H 4.600119 3.453275 2.142427 2.773098 4.219089 8 H 1.089014 2.133888 3.470272 3.960546 3.392532 9 H 2.130092 1.089951 2.187465 3.497253 3.922228 10 C 3.674389 2.442282 1.343641 2.485833 3.778905 11 C 4.214784 3.777809 2.485426 1.343454 2.441202 12 H 3.441482 3.922684 3.497886 2.187169 1.090437 13 H 2.184027 3.393910 3.962294 3.470288 2.134010 14 H 4.874614 4.661429 3.486441 2.137661 2.702274 15 S 5.167335 4.327960 3.632573 4.020420 5.004309 16 O 5.399917 4.757977 3.834044 3.678297 4.589215 17 O 5.895215 4.834601 4.162486 4.873322 6.019383 18 H 4.047348 2.706332 2.139175 3.487497 4.664191 19 H 4.916849 4.218682 2.772679 2.142675 3.452877 6 7 8 9 10 6 C 0.000000 7 H 4.918566 0.000000 8 H 2.183561 5.560414 0.000000 9 H 3.442340 3.719415 2.493460 0.000000 10 C 4.217562 1.080276 4.572958 2.639164 0.000000 11 C 3.673686 2.705530 5.301101 4.655026 2.942599 12 H 2.130392 4.921529 4.305353 5.012489 4.655554 13 H 1.088499 6.000937 2.457675 4.305695 5.303295 14 H 4.043136 3.727782 5.932827 5.610561 4.022769 15 S 5.480507 3.439192 5.932426 4.524594 3.385465 16 O 5.332202 3.646161 6.279604 5.235318 3.811468 17 O 6.438647 3.451261 6.604048 4.750932 3.481235 18 H 4.880051 1.797364 4.768950 2.443657 1.080263 19 H 4.600473 2.095195 5.999886 4.921995 2.704569 11 12 13 14 15 11 C 0.000000 12 H 2.637406 0.000000 13 H 4.572050 2.494345 0.000000 14 H 1.080482 2.438325 4.764365 0.000000 15 S 4.081993 5.630303 6.396713 4.805537 0.000000 16 O 3.399570 4.967316 6.189680 3.870085 1.407254 17 O 4.917273 6.736585 7.416605 5.753633 1.407868 18 H 4.022294 5.612629 5.937893 5.102573 3.692099 19 H 1.080699 3.718083 5.560465 1.799498 3.812843 16 17 18 19 16 O 0.000000 17 O 2.619592 0.000000 18 H 4.438197 3.428861 0.000000 19 H 3.198790 4.417998 3.725448 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5631870 0.5558286 0.5090626 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.5146576523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000416 -0.000018 0.000343 Rot= 1.000000 0.000064 -0.000054 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132026583116E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.79D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.79D-05 Max=6.71D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.70D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.37D-07 Max=9.10D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.89D-07 Max=1.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=5.00D-08 Max=5.31D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.84D-09 Max=9.84D-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 -0.000017312 -0.000030336 -0.000011791 2 6 0.000008074 -0.000002374 0.000032907 3 6 0.000061426 -0.000005758 0.000095440 4 6 0.000080859 -0.000003057 0.000044980 5 6 0.000074333 -0.000033772 0.000017283 6 6 0.000022380 -0.000039482 -0.000006991 7 1 0.000020709 0.000000398 0.000014989 8 1 -0.000008458 0.000000233 -0.000001735 9 1 -0.000001830 0.000002149 0.000002907 10 6 0.000149081 0.000030795 0.000157970 11 6 0.000091417 0.000015662 0.000025902 12 1 0.000008383 -0.000004904 0.000001938 13 1 0.000000093 -0.000005160 -0.000001662 14 1 0.000008027 0.000000166 0.000000049 15 16 -0.000371882 0.000092580 -0.000227730 16 8 -0.000360223 0.000043807 -0.000002708 17 8 0.000213571 -0.000067570 -0.000161287 18 1 0.000012503 0.000003605 0.000016631 19 1 0.000008848 0.000003019 0.000002909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371882 RMS 0.000093523 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 = 0.000000012 at pt 27 Maximum DWI gradient std dev = 0.041109517 at pt 286 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.57302 # 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 2.720600 -1.205672 -0.546977 2 6 0 1.624984 -1.546948 0.158193 3 6 0 0.821086 -0.550386 0.887200 4 6 0 1.223709 0.874697 0.751472 5 6 0 2.451760 1.156721 -0.011767 6 6 0 3.153951 0.184454 -0.624515 7 1 0 -0.836340 -0.267322 2.214775 8 1 0 3.318676 -1.945319 -1.077205 9 1 0 1.293011 -2.582649 0.229778 10 6 0 -0.222189 -0.942914 1.637380 11 6 0 0.512510 1.884232 1.280482 12 1 0 2.761353 2.201111 -0.060974 13 1 0 4.058704 0.395504 -1.191714 14 1 0 0.790796 2.923499 1.181071 15 16 0 -2.321831 -0.095933 -0.915601 16 8 0 -2.079653 1.289449 -0.868802 17 8 0 -3.155751 -1.019762 -0.257608 18 1 0 -0.526632 -1.973966 1.743326 19 1 0 -0.404695 1.748599 1.835668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346888 0.000000 3 C 2.468687 1.473377 0.000000 4 C 2.873080 2.525345 1.487074 0.000000 5 C 2.437135 2.832362 2.526154 1.473154 0.000000 6 C 1.458169 2.438878 2.875331 2.468929 1.346787 7 H 4.599956 3.453272 2.142345 2.772952 4.218649 8 H 1.088997 2.133893 3.470256 3.960485 3.392544 9 H 2.130123 1.089957 2.187467 3.497172 3.922236 10 C 3.674297 2.442314 1.343603 2.485792 3.778645 11 C 4.214591 3.777583 2.485408 1.343434 2.441285 12 H 3.441515 3.922667 3.497771 2.187189 1.090421 13 H 2.184027 3.393872 3.962166 3.470274 2.134009 14 H 4.874458 4.661228 3.486424 2.137652 2.702437 15 S 5.176245 4.340026 3.651650 4.036349 5.017294 16 O 5.419560 4.777468 3.857826 3.702635 4.613657 17 O 5.886408 4.827654 4.164869 4.877180 6.020108 18 H 4.047256 2.706371 2.139130 3.487456 4.663944 19 H 4.916522 4.218312 2.772628 2.142635 3.452923 6 7 8 9 10 6 C 0.000000 7 H 4.918139 0.000000 8 H 2.183574 5.560302 0.000000 9 H 3.442350 3.719555 2.493534 0.000000 10 C 4.217279 1.080274 4.572910 2.639300 0.000000 11 C 3.673618 2.705824 5.300822 4.654696 2.942773 12 H 2.130402 4.920935 4.305370 5.012477 4.655193 13 H 1.088501 6.000414 2.457683 4.305705 5.302940 14 H 4.043143 3.727930 5.932569 5.610245 4.022873 15 S 5.490677 3.469195 5.938153 4.534616 3.412270 16 O 5.354559 3.671213 6.296754 5.251180 3.835956 17 O 6.434058 3.472537 6.591403 4.740427 3.493233 18 H 4.879769 1.797446 4.768921 2.443855 1.080268 19 H 4.600328 2.096182 5.999446 4.921464 2.704971 11 12 13 14 15 11 C 0.000000 12 H 2.637654 0.000000 13 H 4.572041 2.494375 0.000000 14 H 1.080464 2.438774 4.764461 0.000000 15 S 4.096013 5.643187 6.405387 4.816789 0.000000 16 O 3.419429 4.991899 6.211509 3.887361 1.407169 17 O 4.924941 6.739793 7.411066 5.761453 1.407777 18 H 4.022403 5.612274 5.937521 5.102638 3.717478 19 H 1.080691 3.718318 5.560382 1.799469 3.827165 16 17 18 19 16 O 0.000000 17 O 2.619924 0.000000 18 H 4.459255 3.438969 0.000000 19 H 3.214103 4.428763 3.725706 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5559033 0.5534879 0.5073115 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.2612421273 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000409 -0.000023 0.000332 Rot= 1.000000 0.000070 -0.000052 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132450082948E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.76D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.36D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.68D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.74D-05 Max=6.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.68D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.16D-06 Max=5.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.25D-07 Max=9.08D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.88D-07 Max=1.98D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.97D-08 Max=5.29D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.72D-09 Max=9.67D-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 -0.000015978 -0.000029947 -0.000008720 2 6 0.000007497 -0.000003118 0.000032176 3 6 0.000055652 -0.000006113 0.000089392 4 6 0.000073834 -0.000003293 0.000039652 5 6 0.000068866 -0.000032703 0.000014846 6 6 0.000021214 -0.000038697 -0.000005707 7 1 0.000019598 0.000000288 0.000013550 8 1 -0.000007870 0.000000096 -0.000001249 9 1 -0.000001695 0.000002001 0.000002911 10 6 0.000140007 0.000029552 0.000145574 11 6 0.000082544 0.000014328 0.000018294 12 1 0.000007742 -0.000004725 0.000001627 13 1 0.000000129 -0.000005038 -0.000001395 14 1 0.000007177 -0.000000035 -0.000000573 15 16 -0.000343696 0.000092246 -0.000199465 16 8 -0.000348104 0.000033882 0.000005269 17 8 0.000213232 -0.000055151 -0.000163765 18 1 0.000011857 0.000003581 0.000015465 19 1 0.000007992 0.000002845 0.000002117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348104 RMS 0.000088149 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.044655024 at pt 286 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 = 0.26914 NET REACTION COORDINATE UP TO THIS POINT = 11.84216 # 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 2.719704 -1.208083 -0.547794 2 6 0 1.625630 -1.547670 0.160569 3 6 0 0.826415 -0.550062 0.893298 4 6 0 1.229391 0.874617 0.754408 5 6 0 2.456915 1.154553 -0.010483 6 6 0 3.155901 0.181185 -0.625140 7 1 0 -0.823323 -0.264708 2.229805 8 1 0 3.314442 -1.948456 -1.080723 9 1 0 1.291562 -2.582701 0.232208 10 6 0 -0.212694 -0.941294 1.649847 11 6 0 0.518792 1.885439 1.281715 12 1 0 2.768697 2.198287 -0.059421 13 1 0 4.060129 0.390653 -1.193767 14 1 0 0.797448 2.924393 1.180275 15 16 0 -2.329794 -0.092008 -0.923000 16 8 0 -2.099265 1.295001 -0.868456 17 8 0 -3.147882 -1.028858 -0.263722 18 1 0 -0.517538 -1.972018 1.757884 19 1 0 -0.398169 1.751209 1.837629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873047 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526077 1.473172 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 4.599788 3.453274 2.142268 2.772814 4.218194 8 H 1.088981 2.133898 3.470237 3.960414 3.392555 9 H 2.130156 1.089964 2.187470 3.497085 3.922246 10 C 3.674202 2.442351 1.343569 2.485750 3.778371 11 C 4.214380 3.777340 2.485390 1.343416 2.441371 12 H 3.441550 3.922651 3.497650 2.187208 1.090405 13 H 2.184028 3.393833 3.962031 3.470256 2.134009 14 H 4.874285 4.661012 3.486407 2.137644 2.702604 15 S 5.184962 4.351834 3.670205 4.051649 5.029830 16 O 5.439735 4.797345 3.881706 3.726978 4.638386 17 O 5.877191 4.820332 4.166890 4.880607 6.020396 18 H 4.047157 2.706410 2.139083 3.487414 4.663683 19 H 4.916176 4.217926 2.772582 2.142600 3.452973 6 7 8 9 10 6 C 0.000000 7 H 4.917698 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442364 3.719707 2.493611 0.000000 10 C 4.216984 1.080271 4.572863 2.639452 0.000000 11 C 3.673544 2.706156 5.300521 4.654344 2.942960 12 H 2.130415 4.920316 4.305389 5.012467 4.654810 13 H 1.088504 5.999870 2.457694 4.305717 5.302569 14 H 4.043144 3.728107 5.932287 5.609908 4.022987 15 S 5.500564 3.498494 5.943793 4.544477 3.438451 16 O 5.377412 3.695937 6.314530 5.267423 3.860313 17 O 6.429036 3.493591 6.578357 4.729591 3.504960 18 H 4.879471 1.797531 4.768890 2.444067 1.080275 19 H 4.600176 2.097255 5.998981 4.920909 2.705408 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080447 2.439241 4.764556 0.000000 15 S 4.109198 5.655602 6.413844 4.827223 0.000000 16 O 3.438907 5.016724 6.233924 3.904250 1.407094 17 O 4.932140 6.742560 7.405093 5.768791 1.407694 18 H 4.022523 5.611896 5.937128 5.102711 3.742438 19 H 1.080683 3.718564 5.560296 1.799438 3.840534 16 17 18 19 16 O 0.000000 17 O 2.620233 0.000000 18 H 4.480283 3.448935 0.000000 19 H 3.228739 4.439073 3.725993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488891 0.5512255 0.5055844 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 322.0147742146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\endo_ts_irc.chk" B after Tr= 0.000400 -0.000027 0.000320 Rot= 1.000000 0.000075 -0.000051 0.000042 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.132848090193E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.77D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.09D-03 Max=1.37D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.78D-04 Max=1.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.69D-05 Max=6.80D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.13D-06 Max=5.05D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.15D-07 Max=9.06D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.86D-07 Max=1.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=4.93D-08 Max=5.26D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.59D-09 Max=9.49D-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 -0.000014652 -0.000029537 -0.000005796 2 6 0.000006687 -0.000003705 0.000031219 3 6 0.000050018 -0.000005997 0.000082974 4 6 0.000067237 -0.000003227 0.000034567 5 6 0.000063838 -0.000031614 0.000012600 6 6 0.000020260 -0.000038014 -0.000004373 7 1 0.000018372 0.000000251 0.000012114 8 1 -0.000007272 -0.000000062 -0.000000794 9 1 -0.000001593 0.000001889 0.000002883 10 6 0.000130106 0.000028729 0.000132927 11 6 0.000074665 0.000013276 0.000011482 12 1 0.000007157 -0.000004564 0.000001344 13 1 0.000000186 -0.000004938 -0.000001121 14 1 0.000006451 -0.000000213 -0.000001095 15 16 -0.000315748 0.000092060 -0.000171562 16 8 -0.000336436 0.000022393 0.000012991 17 8 0.000212386 -0.000043034 -0.000166003 18 1 0.000011100 0.000003601 0.000014245 19 1 0.000007239 0.000002707 0.000001399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336436 RMS 0.000083013 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 = 0.000000013 at pt 27 Maximum DWI gradient std dev = 0.048707955 at pt 381 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 = 0.26913 NET REACTION COORDINATE UP TO THIS POINT = 12.11129 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001432 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.003728 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.00956 -12.11129 2 -0.00952 -11.84216 3 -0.00947 -11.57302 4 -0.00943 -11.30388 5 -0.00938 -11.03474 6 -0.00933 -10.76560 7 -0.00928 -10.49646 8 -0.00922 -10.22732 9 -0.00916 -9.95818 10 -0.00910 -9.68904 11 -0.00904 -9.41991 12 -0.00897 -9.15077 13 -0.00890 -8.88163 14 -0.00882 -8.61249 15 -0.00874 -8.34335 16 -0.00865 -8.07420 17 -0.00855 -7.80505 18 -0.00845 -7.53589 19 -0.00835 -7.26673 20 -0.00823 -6.99757 21 -0.00811 -6.72841 22 -0.00798 -6.45925 23 -0.00784 -6.19009 24 -0.00768 -5.92093 25 -0.00752 -5.65177 26 -0.00734 -5.38261 27 -0.00715 -5.11346 28 -0.00695 -4.84430 29 -0.00673 -4.57515 30 -0.00649 -4.30599 31 -0.00623 -4.03684 32 -0.00595 -3.76769 33 -0.00564 -3.49854 34 -0.00531 -3.22940 35 -0.00494 -2.96026 36 -0.00454 -2.69112 37 -0.00411 -2.42198 38 -0.00365 -2.15285 39 -0.00315 -1.88373 40 -0.00262 -1.61460 41 -0.00207 -1.34547 42 -0.00151 -1.07635 43 -0.00098 -0.80724 44 -0.00050 -0.53814 45 -0.00015 -0.26907 46 0.00000 0.00000 47 -0.00020 0.26907 48 -0.00092 0.53809 49 -0.00237 0.80717 50 -0.00479 1.07628 51 -0.00828 1.34540 52 -0.01285 1.61453 53 -0.01833 1.88367 54 -0.02444 2.15281 55 -0.03088 2.42195 56 -0.03732 2.69108 57 -0.04344 2.96017 58 -0.04896 3.22919 59 -0.05365 3.49800 60 -0.05740 3.76636 61 -0.06029 4.03432 62 -0.06252 4.30237 63 -0.06425 4.57048 64 -0.06562 4.83862 65 -0.06673 5.10707 66 -0.06766 5.37577 67 -0.06845 5.64458 68 -0.06911 5.91338 69 -0.06966 6.18212 70 -0.07014 6.45083 71 -0.07055 6.71955 72 -0.07092 6.98835 73 -0.07125 7.25725 74 -0.07155 7.52622 75 -0.07183 7.79525 76 -0.07209 8.06430 77 -0.07234 8.33338 78 -0.07256 8.60247 79 -0.07278 8.87156 80 -0.07298 9.14067 81 -0.07317 9.40979 82 -0.07336 9.67891 83 -0.07353 9.94805 84 -0.07369 10.21719 85 -0.07385 10.48633 86 -0.07399 10.75549 87 -0.07413 11.02464 88 -0.07426 11.29380 89 -0.07438 11.56295 90 -0.07450 11.83211 91 -0.07460 12.10127 92 -0.07470 12.37043 93 -0.07478 12.63959 94 -0.07486 12.90875 95 -0.07494 13.17791 96 -0.07500 13.44707 97 -0.07505 13.71623 98 -0.07510 13.98539 99 -0.07514 14.25456 -------------------------------------------------------------------------- Total number of points: 98 Total number of gradient calculations: 99 Total number of Hessian calculations: 99 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719704 -1.208083 -0.547794 2 6 0 1.625630 -1.547670 0.160569 3 6 0 0.826415 -0.550062 0.893298 4 6 0 1.229391 0.874617 0.754408 5 6 0 2.456915 1.154553 -0.010483 6 6 0 3.155901 0.181185 -0.625140 7 1 0 -0.823323 -0.264708 2.229805 8 1 0 3.314442 -1.948456 -1.080723 9 1 0 1.291562 -2.582701 0.232208 10 6 0 -0.212694 -0.941294 1.649847 11 6 0 0.518792 1.885439 1.281715 12 1 0 2.768697 2.198287 -0.059421 13 1 0 4.060129 0.390653 -1.193767 14 1 0 0.797448 2.924393 1.180275 15 16 0 -2.329794 -0.092008 -0.923000 16 8 0 -2.099265 1.295001 -0.868456 17 8 0 -3.147882 -1.028858 -0.263722 18 1 0 -0.517538 -1.972018 1.757884 19 1 0 -0.398169 1.751209 1.837629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468660 1.473384 0.000000 4 C 2.873047 2.525297 1.487074 0.000000 5 C 2.437173 2.832367 2.526077 1.473172 0.000000 6 C 1.458189 2.438853 2.875218 2.468894 1.346785 7 H 4.599788 3.453274 2.142268 2.772814 4.218194 8 H 1.088981 2.133898 3.470237 3.960414 3.392555 9 H 2.130156 1.089964 2.187470 3.497085 3.922246 10 C 3.674202 2.442351 1.343569 2.485750 3.778371 11 C 4.214380 3.777340 2.485390 1.343416 2.441371 12 H 3.441550 3.922651 3.497650 2.187208 1.090405 13 H 2.184028 3.393833 3.962031 3.470256 2.134009 14 H 4.874285 4.661012 3.486407 2.137644 2.702604 15 S 5.184962 4.351834 3.670205 4.051649 5.029830 16 O 5.439735 4.797345 3.881706 3.726978 4.638386 17 O 5.877191 4.820332 4.166890 4.880607 6.020396 18 H 4.047157 2.706410 2.139083 3.487414 4.663683 19 H 4.916176 4.217926 2.772582 2.142600 3.452973 6 7 8 9 10 6 C 0.000000 7 H 4.917698 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442364 3.719707 2.493611 0.000000 10 C 4.216984 1.080271 4.572863 2.639452 0.000000 11 C 3.673544 2.706156 5.300521 4.654344 2.942960 12 H 2.130415 4.920316 4.305389 5.012467 4.654810 13 H 1.088504 5.999870 2.457694 4.305717 5.302569 14 H 4.043144 3.728107 5.932287 5.609908 4.022987 15 S 5.500564 3.498494 5.943793 4.544477 3.438451 16 O 5.377412 3.695937 6.314530 5.267423 3.860313 17 O 6.429036 3.493591 6.578357 4.729591 3.504960 18 H 4.879471 1.797531 4.768890 2.444067 1.080275 19 H 4.600176 2.097255 5.998981 4.920909 2.705408 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572030 2.494409 0.000000 14 H 1.080447 2.439241 4.764556 0.000000 15 S 4.109198 5.655602 6.413844 4.827223 0.000000 16 O 3.438907 5.016724 6.233924 3.904250 1.407094 17 O 4.932140 6.742560 7.405093 5.768791 1.407694 18 H 4.022523 5.611896 5.937128 5.102711 3.742438 19 H 1.080683 3.718564 5.560296 1.799438 3.840534 16 17 18 19 16 O 0.000000 17 O 2.620233 0.000000 18 H 4.480283 3.448935 0.000000 19 H 3.228739 4.439073 3.725993 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5488891 0.5512255 0.5055844 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 Alpha occ. eigenvalues -- -0.90255 -0.83560 -0.76689 -0.73916 -0.71935 Alpha occ. eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 Alpha occ. eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 Alpha occ. eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 Alpha occ. eigenvalues -- -0.39981 -0.39784 -0.35525 -0.31870 Alpha virt. eigenvalues -- -0.02806 -0.01691 0.01392 0.03814 0.03923 Alpha virt. eigenvalues -- 0.09440 0.10841 0.14047 0.14330 0.15450 Alpha virt. eigenvalues -- 0.16784 0.18932 0.19696 0.19876 0.21170 Alpha virt. eigenvalues -- 0.21516 0.21827 0.21963 0.22288 0.22429 Alpha virt. eigenvalues -- 0.22799 0.22913 0.24062 0.30077 0.30885 Alpha virt. eigenvalues -- 0.31228 0.32335 0.35021 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19131 -1.12092 -1.08957 -1.01229 -0.98985 1 1 C 1S 0.00048 -0.00168 0.33618 0.37055 -0.17394 2 1PX -0.00041 0.00043 -0.07567 -0.00354 0.09964 3 1PY 0.00016 -0.00057 0.07563 0.06486 0.09164 4 1PZ 0.00024 -0.00034 0.06440 0.01258 -0.05579 5 2 C 1S 0.00184 -0.00154 0.35225 0.13571 -0.37735 6 1PX -0.00111 -0.00026 0.03271 0.15542 0.02772 7 1PY 0.00076 -0.00099 0.11394 0.00309 -0.01097 8 1PZ 0.00048 0.00010 -0.00444 -0.10901 -0.02395 9 3 C 1S 0.00645 -0.00297 0.39372 -0.30492 -0.30154 10 1PX -0.00368 -0.00047 0.05093 0.13525 0.05273 11 1PY 0.00053 -0.00186 0.02764 -0.06459 0.19653 12 1PZ -0.00009 0.00064 -0.03498 -0.10608 -0.01634 13 4 C 1S 0.00386 -0.00534 0.38986 -0.29951 0.30711 14 1PX -0.00204 0.00121 0.02752 0.14921 0.05664 15 1PY -0.00084 -0.00012 -0.05776 -0.03284 0.19504 16 1PZ 0.00025 0.00030 -0.02541 -0.10120 -0.02122 17 5 C 1S 0.00078 -0.00285 0.34854 0.13741 0.38019 18 1PX -0.00062 0.00091 -0.03779 0.12330 -0.03275 19 1PY -0.00027 0.00062 -0.11143 -0.10150 0.00986 20 1PZ 0.00023 -0.00031 0.00762 -0.09672 0.01987 21 6 C 1S 0.00035 -0.00193 0.33320 0.36821 0.17402 22 1PX -0.00032 0.00079 -0.10426 -0.04049 -0.03149 23 1PY -0.00003 -0.00007 -0.01358 -0.05043 0.13791 24 1PZ 0.00016 -0.00048 0.06761 0.01930 0.04066 25 7 H 1S 0.00618 0.00045 0.06764 -0.14910 -0.08898 26 8 H 1S 0.00006 -0.00043 0.09944 0.14388 -0.07032 27 9 H 1S 0.00088 -0.00018 0.11036 0.03127 -0.17436 28 10 C 1S 0.00877 0.00084 0.18958 -0.33641 -0.30289 29 1PX -0.00222 -0.00186 0.08300 -0.07289 -0.08441 30 1PY 0.00210 -0.00147 0.03574 -0.06501 0.02146 31 1PZ -0.00342 -0.00006 -0.06028 0.05115 0.06865 32 11 C 1S 0.00336 -0.00440 0.18746 -0.33189 0.30928 33 1PX -0.00078 0.00031 0.05327 -0.03029 0.08662 34 1PY -0.00167 0.00154 -0.08341 0.10055 -0.03999 35 1PZ -0.00039 0.00108 -0.04055 0.02536 -0.05791 36 12 H 1S 0.00022 -0.00097 0.10883 0.03206 0.17538 37 13 H 1S 0.00003 -0.00051 0.09808 0.14232 0.06974 38 14 H 1S 0.00086 -0.00149 0.06205 -0.11235 0.13978 39 15 S 1S 0.63384 0.00292 -0.00392 0.00334 0.00033 40 1PX -0.11934 -0.19782 0.00407 -0.00785 -0.00540 41 1PY 0.09420 -0.43722 -0.00511 0.00319 0.00045 42 1PZ 0.14567 0.11447 0.00276 -0.00514 -0.00190 43 1D 0 -0.04958 0.02135 0.00079 -0.00100 -0.00031 44 1D+1 -0.03145 -0.03211 0.00024 -0.00068 -0.00054 45 1D-1 -0.03585 -0.04015 0.00008 -0.00047 -0.00024 46 1D+2 -0.06666 0.04811 0.00121 -0.00121 -0.00012 47 1D-2 0.07011 0.02647 -0.00050 0.00081 0.00074 48 16 O 1S 0.45222 -0.58341 -0.00965 0.00778 0.00065 49 1PX -0.06280 0.01660 0.00246 -0.00410 -0.00030 50 1PY -0.25284 0.17719 0.00331 -0.00236 0.00049 51 1PZ 0.01181 0.02084 0.00144 -0.00326 0.00007 52 17 O 1S 0.44705 0.58727 -0.00011 0.00484 0.00610 53 1PX 0.13809 0.11218 0.00086 -0.00146 -0.00103 54 1PY 0.19330 0.10655 -0.00113 0.00189 0.00157 55 1PZ 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-0.00945 56 18 H 1S -0.15278 0.14368 -0.18731 -0.00110 -0.16445 57 19 H 1S 0.13995 0.19670 -0.07776 0.00689 0.21225 11 12 13 14 15 O O O O O Eigenvalues -- -0.62839 -0.60466 -0.59211 -0.56276 -0.54715 1 1 C 1S 0.03099 -0.03284 0.18411 0.00450 -0.00160 2 1PX 0.23319 -0.18193 0.08143 0.01600 0.01094 3 1PY -0.23315 -0.25881 -0.11832 0.00364 0.00152 4 1PZ -0.19715 0.08171 -0.07210 -0.02714 -0.00091 5 2 C 1S 0.00631 0.07330 -0.17279 -0.00488 0.00293 6 1PX -0.13380 0.18568 0.09276 -0.03092 -0.00584 7 1PY -0.25327 -0.17308 0.20365 0.01254 0.00196 8 1PZ 0.05496 -0.16536 -0.02337 -0.00153 0.01314 9 3 C 1S 0.10148 -0.02682 0.20998 0.00752 0.00399 10 1PX -0.13023 -0.05839 -0.12623 -0.01397 0.01501 11 1PY -0.04134 0.29789 -0.03674 -0.00875 -0.00501 12 1PZ 0.08640 0.07372 0.10690 -0.04619 0.00251 13 4 C 1S 0.09917 -0.02355 -0.21538 -0.00290 0.00158 14 1PX -0.08055 -0.20578 0.10080 -0.00010 0.01302 15 1PY 0.11536 -0.20318 -0.12024 0.00090 -0.00228 16 1PZ 0.06939 0.12029 -0.05913 -0.03626 0.00174 17 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-0.19306 -0.00264 -0.00316 57 19 H 1S -0.18130 0.17611 0.11617 0.00154 0.00053 16 17 18 19 20 O O O O O Eigenvalues -- -0.54387 -0.52774 -0.52336 -0.50565 -0.49248 1 1 C 1S -0.00039 0.02925 0.05045 -0.06242 0.00285 2 1PX 0.00385 -0.22224 -0.19704 -0.07444 0.20980 3 1PY -0.00393 0.10207 0.15067 0.05713 -0.03760 4 1PZ -0.00304 0.18198 0.15861 0.11334 0.28438 5 2 C 1S -0.00071 0.06586 -0.02417 0.07100 -0.00601 6 1PX -0.00225 0.16323 0.17833 0.07195 0.20256 7 1PY -0.00253 0.42365 -0.00298 -0.13720 -0.05240 8 1PZ 0.00130 -0.03796 -0.12264 -0.01678 0.30052 9 3 C 1S 0.00096 0.04484 -0.05643 0.00782 -0.01152 10 1PX 0.00277 0.14359 -0.30283 -0.06459 0.24616 11 1PY 0.00290 -0.02885 -0.14230 0.07060 -0.05251 12 1PZ -0.00148 -0.10066 0.20675 0.14027 0.32068 13 4 C 1S 0.00237 -0.04264 -0.05354 -0.01028 0.00884 14 1PX 0.00174 -0.12672 -0.18764 0.17140 0.21042 15 1PY -0.00482 0.06445 0.31732 -0.00189 -0.02463 16 1PZ -0.00079 0.09961 0.14319 -0.03414 0.34224 17 5 C 1S 0.00106 -0.06511 -0.02683 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H 1S 0.00444 -0.09613 -0.18780 -0.23656 0.05035 21 22 23 24 25 O O O O O Eigenvalues -- -0.48608 -0.44812 -0.44340 -0.44264 -0.42635 1 1 C 1S -0.01827 0.02548 0.00178 -0.00074 0.02078 2 1PX -0.12286 0.23377 0.03479 -0.00195 0.03108 3 1PY -0.37253 -0.07765 -0.02556 -0.00044 0.28154 4 1PZ 0.04015 -0.14772 -0.00579 0.00993 0.00865 5 2 C 1S -0.06917 0.02291 0.00353 -0.00091 -0.03005 6 1PX 0.20994 -0.23074 -0.01679 0.01064 -0.01484 7 1PY 0.09870 0.13895 0.02755 -0.00371 -0.29986 8 1PZ -0.11523 0.20931 0.04032 0.00048 -0.07147 9 3 C 1S 0.06395 0.06304 0.00686 -0.00214 0.02491 10 1PX 0.03989 0.21736 0.03665 -0.00312 -0.00394 11 1PY 0.16672 -0.09468 -0.02318 0.00088 0.38868 12 1PZ 0.01045 -0.16013 -0.01330 0.00702 0.01549 13 4 C 1S 0.06563 -0.06384 -0.00708 0.00165 0.02142 14 1PX -0.04998 -0.22729 -0.02937 0.00518 -0.18745 15 1PY -0.15901 0.07202 0.01900 -0.00144 -0.32240 16 1PZ 0.02616 0.16697 0.00736 -0.00829 0.12278 17 5 C 1S -0.07138 -0.02335 -0.00433 0.00106 -0.03018 18 1PX 0.10376 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1.01217 4 1PZ 1.00105 5 2 C 1S 1.11385 6 1PX 1.00465 7 1PY 1.06356 8 1PZ 1.00610 9 3 C 1S 1.08984 10 1PX 0.94424 11 1PY 0.94697 12 1PZ 0.94982 13 4 C 1S 1.08916 14 1PX 0.95875 15 1PY 0.95316 16 1PZ 0.96699 17 5 C 1S 1.11394 18 1PX 0.98712 19 1PY 1.06192 20 1PZ 0.98657 21 6 C 1S 1.10688 22 1PX 1.04731 23 1PY 0.97800 24 1PZ 1.02371 25 7 H 1S 0.83801 26 8 H 1S 0.85484 27 9 H 1S 0.84752 28 10 C 1S 1.12493 29 1PX 1.05302 30 1PY 1.15029 31 1PZ 1.06174 32 11 C 1S 1.12543 33 1PX 1.08359 34 1PY 1.08506 35 1PZ 1.03597 36 12 H 1S 0.84936 37 13 H 1S 0.85186 38 14 H 1S 0.84280 39 15 S 1S 1.90034 40 1PX 0.79958 41 1PY 0.79538 42 1PZ 0.82556 43 1D 0 0.07693 44 1D+1 0.02938 45 1D-1 0.10735 46 1D+2 0.15207 47 1D-2 0.16771 48 16 O 1S 1.86961 49 1PX 1.59738 50 1PY 1.47595 51 1PZ 1.62762 52 17 O 1S 1.86967 53 1PX 1.58043 54 1PY 1.50817 55 1PZ 1.61834 56 18 H 1S 0.83712 57 19 H 1S 0.84100 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.123497 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188152 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.930859 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.968053 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.149559 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155903 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 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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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.851857 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.842798 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.854286 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.570561 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.576608 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837123 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 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840998 Mulliken charges: 1 1 C -0.123497 2 C -0.188152 3 C 0.069141 4 C 0.031947 5 C -0.149559 6 C -0.155903 7 H 0.161991 8 H 0.145165 9 H 0.152481 10 C -0.389977 11 C -0.330043 12 H 0.150637 13 H 0.148143 14 H 0.157202 15 S 1.145714 16 O -0.570561 17 O -0.576608 18 H 0.162877 19 H 0.159002 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021667 2 C -0.035671 3 C 0.069141 4 C 0.031947 5 C 0.001078 6 C -0.007760 10 C -0.065109 11 C -0.013838 15 S 1.145714 16 O -0.570561 17 O -0.576608 APT charges: 1 1 C -0.123497 2 C -0.188152 3 C 0.069141 4 C 0.031947 5 C -0.149559 6 C -0.155903 7 H 0.161991 8 H 0.145165 9 H 0.152481 10 C -0.389977 11 C -0.330043 12 H 0.150637 13 H 0.148143 14 H 0.157202 15 S 1.145714 16 O -0.570561 17 O -0.576608 18 H 0.162877 19 H 0.159002 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.021667 2 C -0.035671 3 C 0.069141 4 C 0.031947 5 C 0.001078 6 C -0.007760 10 C -0.065109 11 C -0.013838 15 S 1.145714 16 O -0.570561 17 O -0.576608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1792 Y= 0.1584 Z= -1.4931 Tot= 1.9092 N-N= 3.220147742146D+02 E-N=-5.727654021598D+02 KE=-3.406305358867D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.191306 -0.896650 2 O -1.120919 -0.872171 3 O -1.089570 -1.101305 4 O -1.012286 -1.020379 5 O -0.989851 -1.003149 6 O -0.902552 -0.908385 7 O -0.835595 -0.851825 8 O -0.766891 -0.772546 9 O -0.739157 -0.583821 10 O -0.719350 -0.733091 11 O -0.628390 -0.623458 12 O -0.604665 -0.575767 13 O -0.592110 -0.610119 14 O -0.562758 -0.378586 15 O -0.547147 -0.369393 16 O -0.543874 -0.359170 17 O -0.527737 -0.524409 18 O -0.523356 -0.497285 19 O -0.505647 -0.527441 20 O -0.492484 -0.492124 21 O -0.486082 -0.487842 22 O -0.448120 -0.440119 23 O -0.443398 -0.269158 24 O -0.442641 -0.262549 25 O -0.426348 -0.439254 26 O -0.399808 -0.419019 27 O -0.397840 -0.415775 28 O -0.355252 -0.238363 29 O -0.318696 -0.358373 30 V -0.028063 -0.309526 31 V -0.016915 -0.114807 32 V 0.013923 -0.075605 33 V 0.038138 -0.271294 34 V 0.039233 -0.269358 35 V 0.094403 -0.236247 36 V 0.108410 -0.000188 37 V 0.140475 -0.217018 38 V 0.143304 -0.212610 39 V 0.154496 -0.227161 40 V 0.167844 -0.196065 41 V 0.189316 -0.199382 42 V 0.196957 -0.212807 43 V 0.198762 -0.222322 44 V 0.211703 -0.207876 45 V 0.215164 -0.222592 46 V 0.218265 -0.240290 47 V 0.219633 -0.233157 48 V 0.222880 -0.222085 49 V 0.224289 -0.201872 50 V 0.227985 -0.219446 51 V 0.229130 -0.251697 52 V 0.240624 -0.246339 53 V 0.300766 -0.040134 54 V 0.308845 -0.111761 55 V 0.312281 -0.083032 56 V 0.323351 -0.089598 57 V 0.350213 -0.034487 Total kinetic energy from orbitals=-3.406305358867D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.274 13.844 114.505 -39.664 -1.442 43.577 This type of calculation cannot be archived. Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 5 minutes 3.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 13:38:34 2018.