Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7968. 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 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Exten sion - Alternate DA\Alternate DA Exo TS PM6 IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=200,calcall,phase=(5,6)) pm6 geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=200,44=3,57=2,71=1,101=5,102=6/1,23; 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=200,44=3,71=1,101=5,102=6/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=200,44=3,71=1,101=5,102=6/23(-8); 2/29=1/2; 6/7=3,18=1,19=2,28=1/1; 99/5=20/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6192 -0.17028 0. C -0.67262 -1.55048 -0.12903 C 0.37338 -2.25379 -0.90355 C 1.01753 -1.44937 -1.9755 C 0.50192 -0.06155 -2.12153 C -0.00735 0.60264 -1.00816 H -1.1493 0.33073 0.81056 H -1.22355 -2.15212 0.59455 H 0.79429 0.48791 -3.01844 H -0.07088 1.68496 -0.98494 C 0.71336 -3.52178 -0.628 C 2.00334 -1.89955 -2.76358 H 0.24322 -4.10619 0.14911 H 1.47615 -4.06709 -1.16311 H 2.42287 -2.89324 -2.6839 H 2.45954 -1.30856 -3.54483 O -1.19667 -0.63752 -2.80065 S -2.02227 -1.57539 -2.02336 O -2.28621 -2.96351 -2.21788 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 200 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619195 -0.170279 0.000000 2 6 0 -0.672615 -1.550482 -0.129027 3 6 0 0.373385 -2.253793 -0.903550 4 6 0 1.017534 -1.449372 -1.975495 5 6 0 0.501922 -0.061553 -2.121525 6 6 0 -0.007353 0.602636 -1.008162 7 1 0 -1.149300 0.330727 0.810558 8 1 0 -1.223551 -2.152121 0.594551 9 1 0 0.794286 0.487905 -3.018439 10 1 0 -0.070878 1.684964 -0.984937 11 6 0 0.713364 -3.521777 -0.628000 12 6 0 2.003338 -1.899552 -2.763583 13 1 0 0.243216 -4.106194 0.149106 14 1 0 1.476149 -4.067087 -1.163105 15 1 0 2.422873 -2.893240 -2.683901 16 1 0 2.459544 -1.308562 -3.544833 17 8 0 -1.196666 -0.637525 -2.800645 18 16 0 -2.022271 -1.575393 -2.023359 19 8 0 -2.286205 -2.963509 -2.217875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387250 0.000000 3 C 2.478437 1.479408 0.000000 4 C 2.866625 2.505249 1.486972 0.000000 5 C 2.401998 2.750726 2.511155 1.487690 0.000000 6 C 1.410014 2.418960 2.883590 2.489350 1.392869 7 H 1.090423 2.156153 3.454921 3.952975 3.387850 8 H 2.155559 1.090443 2.191996 3.481588 3.837291 9 H 3.397368 3.828253 3.488097 2.211473 1.091712 10 H 2.170871 3.400409 3.964568 3.462645 2.161077 11 C 3.660961 2.460877 1.341379 2.490607 3.774715 12 C 4.183952 3.771400 2.498391 1.339983 2.458603 13 H 4.032048 2.729060 2.134577 3.488868 4.645623 14 H 4.574756 3.466959 2.138105 2.778981 4.232256 15 H 4.885900 4.232307 2.789076 2.135784 3.467675 16 H 4.831166 4.640762 3.495983 2.135894 2.722705 17 O 2.897482 2.871526 2.945565 2.498530 1.917850 18 S 2.834951 2.326088 2.730085 3.042793 2.944979 19 O 3.937007 2.993928 3.050339 3.642259 4.025455 6 7 8 9 10 6 C 0.000000 7 H 2.164652 0.000000 8 H 3.411233 2.493332 0.000000 9 H 2.167257 4.296912 4.908676 0.000000 10 H 1.084439 2.494144 4.306583 2.513283 0.000000 11 C 4.204134 4.514505 2.668750 4.668865 5.277555 12 C 3.658596 5.261915 4.664083 2.688254 4.507184 13 H 4.855423 4.697115 2.483592 5.607385 5.909502 14 H 4.902152 5.488998 3.747643 4.965396 5.959121 15 H 4.575505 5.946901 4.959225 3.767805 5.483177 16 H 4.021562 5.889011 5.604577 2.505488 4.681592 17 O 2.483034 3.739056 3.717806 2.297372 3.155654 18 S 3.135974 3.525118 2.797145 3.630479 3.939059 19 O 4.401586 4.616920 3.114053 4.694953 5.294914 11 12 13 14 15 11 C 0.000000 12 C 2.975964 0.000000 13 H 1.080035 4.055990 0.000000 14 H 1.079602 2.745481 1.800986 0.000000 15 H 2.746672 1.081561 3.774664 2.141734 0.000000 16 H 4.056523 1.080622 5.136540 3.774805 1.803816 17 O 4.085035 3.440074 4.775558 4.646221 4.266491 18 S 3.635813 4.105915 4.031996 4.380356 4.683198 19 O 3.440462 4.453087 3.647780 4.060263 4.732603 16 17 18 19 16 H 0.000000 17 O 3.791039 0.000000 18 S 4.740543 1.471528 0.000000 19 O 5.198250 2.633803 1.426311 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2955475 1.1016431 0.9364128 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.170109048441 -0.321779995880 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 -1.271058218460 -2.929985673667 -0.243825693748 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 0.705595316538 -4.259050849913 -1.707462047369 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 1.922860515311 -2.738915464371 -3.733144526885 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 0.948495044481 -0.116317632356 -4.009101234070 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 -0.013895231844 1.138817678119 -1.905150077582 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 -2.171862320115 0.624984135052 1.531732634820 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 -2.312176375207 -4.066918614531 1.123538562033 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 1.500982935596 0.922007509167 -5.704023058821 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 H10 Shell 10 S 6 bf 28 - 28 -0.133940084436 3.184121184073 -1.861261188146 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 C11 Shell 11 SP 6 bf 29 - 32 1.348062517471 -6.655193350794 -1.186748011452 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 C12 Shell 12 SP 6 bf 33 - 36 3.785760096014 -3.589632374874 -5.222415015499 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 H13 Shell 13 S 6 bf 37 - 37 0.459611555547 -7.759581428197 0.281769504770 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 2.789517265744 -7.685679908318 -2.197949913790 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 H15 Shell 15 S 6 bf 39 - 39 4.578566349174 -5.467430556409 -5.071837857778 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 H16 Shell 16 S 6 bf 40 - 40 4.647864496193 -2.472823127600 -6.698763556815 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 O17 Shell 17 SP 6 bf 41 - 44 -2.261371088125 -1.204746972567 -5.292452045436 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.821538432066 -2.977060641364 -3.823594378509 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 O19 Shell 19 SP 6 bf 54 - 57 -4.320301409223 -5.600219722040 -4.191176346974 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 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5553812623 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals 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) = 0.953540209196E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.17D-03 Max=9.95D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.26D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.45D-04 Max=4.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.02D-04 Max=1.13D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.30D-05 Max=2.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.40D-06 Max=9.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.55D-06 Max=3.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.70D-07 Max=6.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.72D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=2.81D-08 Max=2.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.59D-09 Max=6.11D-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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40267 -0.36911 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13394 0.13874 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23894 0.27504 0.28503 Alpha virt. eigenvalues -- 0.29043 0.29771 0.32659 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10720 -1.07131 -1.01435 -0.99006 1 1 C 1S 0.09750 -0.28305 -0.16293 0.39602 -0.11297 2 1PX 0.00428 -0.03995 -0.03122 0.01927 0.03167 3 1PY -0.03262 0.04337 0.03446 0.00731 0.12225 4 1PZ -0.03772 0.08731 0.03376 -0.06431 -0.04832 5 2 C 1S 0.13613 -0.25192 -0.18784 0.16743 -0.33903 6 1PX 0.00151 -0.06307 -0.05363 -0.03934 -0.04865 7 1PY 0.01139 -0.07123 -0.01114 0.16975 0.05828 8 1PZ -0.05514 0.04924 0.02276 0.03359 0.00313 9 3 C 1S 0.12208 -0.26232 -0.25375 -0.26371 -0.35630 10 1PX -0.03358 0.00490 -0.00988 -0.11112 0.06802 11 1PY 0.03010 -0.07158 -0.01764 0.11338 0.12599 12 1PZ -0.01254 0.01807 0.00648 0.07667 -0.13450 13 4 C 1S 0.09643 -0.29672 -0.24430 -0.34323 0.25808 14 1PX -0.03862 0.04825 -0.00090 -0.09983 0.08187 15 1PY 0.00442 -0.03580 0.00903 0.13129 0.13769 16 1PZ 0.01846 -0.03499 -0.02841 0.05443 -0.14810 17 5 C 1S 0.08534 -0.30690 -0.16305 0.07353 0.37936 18 1PX -0.02479 0.03351 -0.03789 -0.08469 0.03943 19 1PY -0.03188 0.05139 0.02830 0.11766 -0.01502 20 1PZ 0.02667 -0.07936 -0.05412 0.10504 0.00062 21 6 C 1S 0.07804 -0.28542 -0.14944 0.33856 0.18679 22 1PX -0.00907 0.00760 -0.01282 -0.05066 0.06064 23 1PY -0.04381 0.11363 0.05612 -0.06451 -0.01345 24 1PZ -0.00471 0.01955 -0.00359 0.05450 -0.11476 25 7 H 1S 0.02571 -0.08307 -0.04976 0.15432 -0.04955 26 8 H 1S 0.04512 -0.06917 -0.06749 0.04975 -0.16008 27 9 H 1S 0.02076 -0.09668 -0.05225 0.00665 0.17539 28 10 H 1S 0.01823 -0.08181 -0.04335 0.12602 0.07647 29 11 C 1S 0.04181 -0.10383 -0.14567 -0.28327 -0.36015 30 1PX -0.01340 0.01272 0.01486 -0.00355 0.05868 31 1PY 0.02798 -0.06515 -0.07022 -0.08498 -0.10817 32 1PZ -0.00763 0.01555 0.01748 0.04933 -0.00810 33 12 C 1S 0.02795 -0.12918 -0.14400 -0.36938 0.27123 34 1PX -0.01888 0.05784 0.04951 0.08637 -0.05892 35 1PY 0.00558 -0.02881 -0.01939 -0.01331 0.08019 36 1PZ 0.01251 -0.04589 -0.04693 -0.07869 0.02172 37 13 H 1S 0.01454 -0.03217 -0.04942 -0.09148 -0.15500 38 14 H 1S 0.01221 -0.03655 -0.05409 -0.13037 -0.11568 39 15 H 1S 0.00938 -0.04275 -0.05452 -0.15693 0.07424 40 16 H 1S 0.00801 -0.04389 -0.04803 -0.13012 0.12841 41 17 O 1S 0.37403 -0.27269 0.59730 -0.10083 0.01969 42 1PX -0.09398 -0.01975 -0.13306 0.02328 0.05901 43 1PY -0.16052 0.01286 -0.12027 0.03724 0.02314 44 1PZ 0.11541 -0.08210 0.09269 0.00980 0.00277 45 18 S 1S 0.61124 0.09345 0.11896 -0.00070 -0.01374 46 1PX 0.10424 -0.14130 0.14544 -0.02205 -0.02977 47 1PY -0.13468 -0.27096 0.30284 -0.02925 -0.03419 48 1PZ -0.12863 -0.01758 -0.14969 0.05175 -0.03985 49 1D 0 -0.03979 -0.02147 0.01107 -0.00166 -0.00920 50 1D+1 -0.02007 0.00940 -0.03637 0.00885 -0.00191 51 1D-1 -0.01504 0.02115 -0.04634 0.00977 0.00683 52 1D+2 -0.05946 -0.04308 0.01945 -0.00414 -0.00795 53 1D-2 0.05841 0.00227 0.02862 -0.00222 0.00452 54 19 O 1S 0.47369 0.42962 -0.33876 0.05214 0.09466 55 1PX 0.07198 0.01593 -0.00633 -0.00253 -0.00487 56 1PY 0.25711 0.15231 -0.07580 0.01189 0.02036 57 1PZ 0.02069 0.02006 -0.03885 0.01026 -0.00906 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74855 -0.71658 1 1 C 1S 0.29883 0.26217 -0.04297 -0.15155 0.21145 2 1PX -0.07647 0.01656 -0.08197 0.01038 -0.11089 3 1PY -0.13491 0.25075 -0.19088 -0.00725 -0.01523 4 1PZ 0.09299 -0.02092 0.09139 -0.08066 0.13660 5 2 C 1S 0.26471 -0.26041 0.27558 0.04582 -0.13657 6 1PX -0.06614 -0.04452 -0.12064 -0.06006 -0.12141 7 1PY 0.15825 0.10307 -0.05336 -0.10340 0.22554 8 1PZ 0.07083 0.06083 0.16305 -0.06815 0.08530 9 3 C 1S -0.14364 -0.12558 -0.21662 -0.03474 -0.20505 10 1PX -0.04407 0.13566 -0.14332 -0.08778 0.13445 11 1PY 0.15778 -0.24446 -0.14887 -0.02409 -0.07252 12 1PZ -0.02106 0.00189 0.22549 0.04798 -0.10417 13 4 C 1S 0.11452 -0.15043 -0.23553 -0.10148 0.18764 14 1PX 0.15813 0.17225 0.10657 0.04913 -0.04391 15 1PY -0.10558 -0.14107 0.17719 0.00792 0.17910 16 1PZ -0.11523 -0.08501 -0.21660 -0.03609 -0.06271 17 5 C 1S -0.33547 -0.18359 0.25068 0.03588 0.13538 18 1PX 0.05834 -0.05447 0.02306 0.03271 0.13165 19 1PY -0.12474 0.14169 0.12684 0.11890 -0.20569 20 1PZ -0.05988 0.06648 -0.16671 0.07627 -0.11323 21 6 C 1S -0.24213 0.32344 -0.10589 0.11439 -0.23694 22 1PX -0.09568 -0.09882 0.06963 0.05357 -0.02412 23 1PY -0.02693 0.08060 0.00927 0.05518 -0.13168 24 1PZ 0.19830 0.16183 -0.17870 -0.08840 0.07239 25 7 H 1S 0.15837 0.17143 -0.00710 -0.11080 0.18937 26 8 H 1S 0.11424 -0.11201 0.24349 0.04734 -0.06642 27 9 H 1S -0.14882 -0.07831 0.24036 0.01708 0.07500 28 10 H 1S -0.11857 0.19703 -0.04710 0.08135 -0.18728 29 11 C 1S -0.31329 0.32633 0.18664 -0.00418 0.24493 30 1PX 0.01842 0.05537 -0.03908 -0.02798 0.09300 31 1PY -0.03382 -0.06702 -0.13314 -0.01889 -0.20265 32 1PZ 0.00025 -0.01791 0.10702 0.02074 0.00344 33 12 C 1S 0.37686 0.25397 0.17507 0.10571 -0.22437 34 1PX -0.01631 0.06090 0.11032 0.06740 -0.15783 35 1PY 0.00807 -0.06978 0.04451 -0.01532 0.12660 36 1PZ 0.01200 -0.02088 -0.14250 -0.05515 0.09112 37 13 H 1S -0.13800 0.15017 0.18450 0.01921 0.16158 38 14 H 1S -0.12192 0.20297 0.08705 -0.00999 0.20651 39 15 H 1S 0.16068 0.17272 0.08386 0.07088 -0.19840 40 16 H 1S 0.16671 0.11899 0.18435 0.08556 -0.14790 41 17 O 1S -0.05033 0.05061 0.13596 -0.46265 -0.15588 42 1PX -0.06766 -0.08123 0.09724 -0.18370 -0.01981 43 1PY -0.04200 0.00063 0.08556 -0.16081 -0.08153 44 1PZ -0.00740 -0.02128 -0.03067 0.16083 0.04601 45 18 S 1S 0.04863 -0.00907 -0.07791 0.48626 0.16513 46 1PX 0.00663 -0.04607 -0.00324 0.00174 -0.02102 47 1PY 0.02471 0.02006 -0.01871 0.05945 0.01557 48 1PZ 0.02891 -0.06762 0.04457 0.06960 -0.00786 49 1D 0 0.00809 -0.00215 0.00032 0.00771 0.00094 50 1D+1 0.00058 -0.00780 0.00486 0.00258 -0.00357 51 1D-1 -0.00381 -0.00578 0.00429 -0.00638 0.00474 52 1D+2 0.00293 -0.01171 -0.00243 0.00998 0.00393 53 1D-2 -0.00062 0.00758 -0.00102 -0.00607 0.00178 54 19 O 1S -0.05659 0.04159 0.08321 -0.46899 -0.14908 55 1PX -0.00089 -0.01635 -0.00748 0.04844 0.00602 56 1PY 0.00396 0.00395 -0.03588 0.22337 0.09510 57 1PZ 0.00642 -0.01891 0.01489 0.05224 0.00176 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58670 -0.54654 1 1 C 1S 0.02568 -0.00268 0.16628 -0.06201 0.01402 2 1PX -0.13844 0.17879 -0.07012 -0.10976 0.13508 3 1PY 0.20487 0.20111 0.15782 0.16872 -0.05282 4 1PZ 0.27302 -0.11689 0.09394 -0.12455 -0.11949 5 2 C 1S 0.02497 -0.03168 -0.19434 0.00665 0.01797 6 1PX -0.08858 0.18952 0.13263 -0.20741 0.09521 7 1PY -0.22096 -0.18531 0.05534 -0.16330 0.04545 8 1PZ 0.17322 -0.10052 -0.16703 -0.14021 0.00420 9 3 C 1S 0.10777 -0.00383 0.20185 -0.07757 -0.01244 10 1PX 0.01855 -0.20461 -0.02382 -0.15940 0.02568 11 1PY -0.13196 0.01910 -0.13039 0.00016 0.02385 12 1PZ 0.03499 0.23199 0.02452 -0.13325 0.08839 13 4 C 1S 0.10192 0.05170 -0.19246 0.06071 0.01379 14 1PX 0.10624 0.03490 -0.17834 -0.09605 0.11200 15 1PY -0.05224 0.28940 0.06648 -0.07540 -0.03541 16 1PZ -0.09401 -0.14278 0.02779 -0.15032 -0.02888 17 5 C 1S 0.01777 -0.08541 0.12934 -0.10510 -0.04554 18 1PX 0.14270 0.14205 -0.02163 -0.21244 -0.05810 19 1PY 0.10340 -0.26806 -0.00729 -0.15046 0.01228 20 1PZ -0.22022 0.05084 -0.25302 -0.11522 -0.01721 21 6 C 1S 0.05134 0.05343 -0.17605 0.04414 0.02459 22 1PX -0.00534 -0.04683 -0.10281 -0.22717 -0.02613 23 1PY 0.37516 -0.04623 -0.13176 0.11034 -0.09768 24 1PZ 0.05537 0.27909 0.07091 0.06424 0.05882 25 7 H 1S 0.25636 -0.05640 0.20647 -0.00559 -0.12390 26 8 H 1S 0.18973 -0.04817 -0.23819 0.07844 -0.03623 27 9 H 1S 0.18596 -0.13229 0.20934 -0.07814 -0.01424 28 10 H 1S 0.26499 0.00275 -0.17102 0.10619 -0.05226 29 11 C 1S -0.09740 0.04188 -0.04110 0.01144 0.00164 30 1PX -0.11126 -0.20707 -0.09404 -0.05518 -0.00446 31 1PY 0.23961 -0.05007 0.27971 -0.15994 0.00214 32 1PZ -0.00740 0.25398 -0.07193 -0.00967 0.07400 33 12 C 1S -0.08613 0.02139 0.04887 -0.00330 0.00371 34 1PX -0.19246 -0.01481 0.23071 -0.13392 -0.07491 35 1PY 0.13864 0.32315 -0.04156 -0.01140 0.03672 36 1PZ 0.12259 -0.13229 -0.27543 0.00272 0.09413 37 13 H 1S -0.10085 0.21087 -0.13461 0.07775 0.03601 38 14 H 1S -0.18189 -0.14757 -0.13368 0.03757 -0.02824 39 15 H 1S -0.17566 -0.20026 0.09369 -0.02897 -0.04080 40 16 H 1S -0.10103 0.17822 0.21311 -0.04766 -0.05548 41 17 O 1S 0.02523 -0.02452 -0.01033 0.07329 0.25969 42 1PX -0.06849 -0.07688 0.18712 0.42662 0.11845 43 1PY -0.01290 -0.11987 0.01730 0.09789 0.35942 44 1PZ -0.11538 -0.05198 0.02297 0.17452 -0.32371 45 18 S 1S 0.03186 -0.05671 0.05918 0.02814 0.06487 46 1PX -0.06203 0.02476 0.03826 0.21754 -0.34976 47 1PY -0.01930 0.00614 -0.07837 -0.12508 -0.19341 48 1PZ -0.06154 -0.10184 0.04248 0.35103 0.04431 49 1D 0 0.01043 0.01004 -0.01308 -0.02746 -0.01870 50 1D+1 -0.00406 -0.01059 0.00633 0.01266 0.03870 51 1D-1 -0.00604 -0.00949 0.02104 0.01384 0.03302 52 1D+2 -0.00446 0.00744 0.00372 0.00856 -0.04228 53 1D-2 -0.00694 -0.00214 -0.00774 -0.01598 0.00761 54 19 O 1S -0.06900 0.03810 -0.11004 -0.05874 -0.29034 55 1PX -0.01212 0.00794 0.06277 0.18283 -0.17736 56 1PY 0.06420 -0.05231 0.11259 0.00579 0.49734 57 1PZ -0.01495 -0.06057 0.03371 0.25416 0.10870 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51867 -0.51034 -0.49099 1 1 C 1S 0.02837 -0.05015 0.02263 -0.04489 0.00274 2 1PX -0.03656 -0.09603 0.08085 0.02836 0.19222 3 1PY -0.04079 0.23744 -0.03080 -0.16050 0.22100 4 1PZ -0.16144 0.19199 -0.06372 -0.09629 -0.26353 5 2 C 1S -0.05819 -0.05734 -0.01955 0.07287 0.08066 6 1PX -0.11944 -0.20908 -0.10590 -0.10236 -0.06878 7 1PY 0.08160 -0.28577 0.00241 0.11467 -0.26493 8 1PZ -0.02407 0.24691 0.18110 0.05568 0.03936 9 3 C 1S 0.00135 -0.01617 -0.07045 0.02138 -0.04280 10 1PX 0.06591 0.09340 0.05940 0.11369 -0.08131 11 1PY -0.30195 -0.04418 -0.28478 -0.09302 -0.06074 12 1PZ 0.07365 -0.05233 0.04328 -0.08592 0.04563 13 4 C 1S -0.02944 0.06385 -0.03986 -0.01766 -0.04792 14 1PX 0.20838 -0.15387 0.11834 -0.05730 -0.02200 15 1PY -0.04345 0.19283 -0.03214 0.09033 0.09057 16 1PZ -0.15750 0.16783 -0.14634 0.00049 -0.09798 17 5 C 1S -0.00238 0.05706 0.02044 -0.08678 0.06668 18 1PX -0.08823 -0.06102 -0.09752 0.02727 0.13661 19 1PY 0.07369 -0.24045 0.01339 -0.07871 -0.08485 20 1PZ 0.05954 0.35184 0.18155 0.02265 -0.23622 21 6 C 1S -0.00795 0.01973 0.05440 0.06015 0.00988 22 1PX -0.07387 0.08716 0.06318 -0.00196 -0.15051 23 1PY -0.23089 -0.14893 -0.26748 0.15229 -0.17530 24 1PZ -0.07601 -0.08066 -0.05548 0.03499 0.33393 25 7 H 1S -0.07455 0.19904 -0.06669 -0.14974 -0.14790 26 8 H 1S -0.03173 0.27626 0.10782 0.04788 0.19478 27 9 H 1S -0.03011 -0.28489 -0.11994 -0.07553 0.18254 28 10 H 1S -0.16431 -0.09951 -0.16763 0.14526 -0.11327 29 11 C 1S 0.00514 -0.01667 -0.00597 0.03883 -0.02538 30 1PX -0.13143 0.00127 -0.08926 0.27786 0.20261 31 1PY 0.29843 0.05391 0.22716 0.10769 0.02144 32 1PZ -0.01434 -0.01383 -0.04676 -0.35414 -0.26563 33 12 C 1S 0.00735 0.00820 0.01622 -0.03557 -0.03445 34 1PX -0.16046 0.20419 -0.12073 0.06117 -0.01424 35 1PY 0.19009 -0.06473 -0.02427 0.41040 -0.23052 36 1PZ 0.08677 -0.11351 0.11228 -0.28398 0.08336 37 13 H 1S -0.08176 -0.02856 -0.08715 -0.28986 -0.22509 38 14 H 1S -0.17435 -0.02119 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24 25 O O O O O Eigenvalues -- -0.47188 -0.45400 -0.44349 -0.43331 -0.42618 1 1 C 1S 0.01884 0.01847 -0.02197 -0.01484 -0.01093 2 1PX 0.12865 -0.08653 0.06720 0.07205 -0.16963 3 1PY 0.04817 0.24700 0.00810 0.03777 -0.07960 4 1PZ 0.11684 0.08675 0.19152 -0.15010 0.00707 5 2 C 1S -0.02546 0.01971 0.01614 -0.02547 0.03156 6 1PX 0.11114 0.07841 0.32442 -0.11164 -0.00648 7 1PY -0.03418 -0.27580 -0.05538 -0.01020 0.07449 8 1PZ -0.02633 -0.14701 0.05669 0.21091 -0.20350 9 3 C 1S -0.01096 0.05921 -0.01311 -0.00027 -0.02217 10 1PX 0.04335 -0.19049 0.05821 0.34524 -0.21431 11 1PY 0.04394 0.19186 0.08689 0.12189 -0.15429 12 1PZ 0.15223 -0.04047 0.38589 0.00603 0.05713 13 4 C 1S -0.03453 -0.04450 -0.04347 0.04805 0.01400 14 1PX 0.22931 0.12093 0.19125 0.06793 -0.01509 15 1PY 0.12757 -0.22678 0.13710 -0.01667 0.26745 16 1PZ 0.12684 -0.01663 -0.06555 0.31446 -0.14263 17 5 C 1S 0.01261 -0.00894 -0.01332 -0.02245 0.02811 18 1PX 0.24333 -0.12238 -0.14522 0.00541 0.07904 19 1PY 0.07408 0.29024 -0.10679 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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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838984 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841049 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843403 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610833 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.830057 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.612415 Mulliken charges: 1 1 C -0.005663 2 C -0.345793 3 C 0.069556 4 C -0.021826 5 C 0.122758 6 C -0.339802 7 H 0.136606 8 H 0.167765 9 H 0.143176 10 H 0.166726 11 C -0.357995 12 C -0.319895 13 H 0.161016 14 H 0.158951 15 H 0.161127 16 H 0.156597 17 O -0.610833 18 S 1.169943 19 O -0.612415 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.130943 2 C -0.178027 3 C 0.069556 4 C -0.021826 5 C 0.265934 6 C -0.173076 11 C -0.038028 12 C -0.002171 17 O -0.610833 18 S 1.169943 19 O -0.612415 APT charges: 1 1 C -0.005663 2 C -0.345793 3 C 0.069556 4 C -0.021826 5 C 0.122758 6 C -0.339802 7 H 0.136606 8 H 0.167765 9 H 0.143176 10 H 0.166726 11 C -0.357995 12 C -0.319895 13 H 0.161016 14 H 0.158951 15 H 0.161127 16 H 0.156597 17 O -0.610833 18 S 1.169943 19 O -0.612415 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.130943 2 C -0.178027 3 C 0.069556 4 C -0.021826 5 C 0.265934 6 C -0.173076 11 C -0.038028 12 C -0.002171 17 O -0.610833 18 S 1.169943 19 O -0.612415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6160 Y= 1.0776 Z= 1.4842 Tot= 1.9348 N-N= 3.495553812623D+02 E-N=-6.274446403103D+02 KE=-3.453928817729D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168411 -0.927401 2 O -1.107195 -1.027388 3 O -1.071310 -0.931030 4 O -1.014350 -1.021956 5 O -0.990056 -1.003303 6 O -0.899025 -0.909159 7 O -0.848097 -0.862475 8 O -0.772122 -0.773505 9 O -0.748550 -0.638209 10 O -0.716585 -0.719274 11 O -0.633576 -0.629358 12 O -0.607322 -0.580561 13 O -0.601204 -0.604251 14 O -0.586700 -0.497783 15 O -0.546543 -0.405666 16 O -0.539330 -0.464981 17 O -0.525063 -0.511779 18 O -0.518666 -0.434549 19 O -0.510341 -0.528881 20 O -0.490992 -0.485147 21 O -0.471883 -0.380368 22 O -0.454001 -0.435132 23 O -0.443486 -0.394740 24 O -0.433307 -0.382345 25 O -0.426184 -0.355250 26 O -0.402674 -0.386109 27 O -0.369114 -0.361203 28 O -0.350109 -0.281328 29 O -0.307684 -0.336514 30 V -0.030768 -0.281999 31 V -0.015048 -0.177737 32 V 0.022350 -0.140909 33 V 0.028401 -0.244923 34 V 0.044692 -0.247388 35 V 0.084177 -0.212011 36 V 0.101586 -0.068022 37 V 0.133938 -0.221184 38 V 0.138737 -0.224531 39 V 0.152075 -0.239697 40 V 0.166334 -0.180797 41 V 0.173051 -0.214224 42 V 0.188409 -0.249077 43 V 0.195938 -0.212913 44 V 0.208031 -0.210117 45 V 0.209867 -0.233967 46 V 0.211692 -0.217181 47 V 0.214691 -0.225430 48 V 0.219740 -0.241868 49 V 0.222781 -0.243514 50 V 0.227005 -0.244672 51 V 0.228417 -0.232245 52 V 0.238945 -0.253144 53 V 0.275043 -0.067952 54 V 0.285028 -0.126672 55 V 0.290428 -0.107163 56 V 0.297710 -0.108781 57 V 0.326591 -0.045361 Total kinetic energy from orbitals=-3.453928817729D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.769 17.933 123.290 -17.785 -5.504 75.207 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000705 0.000001388 -0.000000518 2 6 -0.000000447 0.000001229 0.000000656 3 6 -0.000000950 -0.000000432 -0.000000482 4 6 0.000001548 0.000000161 0.000000055 5 6 -0.000000687 -0.000002046 -0.000000195 6 6 -0.000001154 0.000000080 0.000001112 7 1 0.000000082 -0.000000036 0.000000066 8 1 -0.000000190 -0.000000329 -0.000000188 9 1 0.000001329 0.000001107 0.000000412 10 1 0.000000301 -0.000000318 0.000000388 11 6 0.000001059 0.000000715 0.000000406 12 6 -0.000000915 -0.000000522 -0.000000604 13 1 -0.000000172 -0.000000094 0.000000108 14 1 -0.000000208 0.000000249 0.000000196 15 1 -0.000000175 0.000000158 -0.000000060 16 1 0.000000030 -0.000000009 -0.000000013 17 8 -0.000001461 0.000001664 -0.000002495 18 16 0.000003242 -0.000002238 0.000002757 19 8 -0.000001937 -0.000000727 -0.000001603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003242 RMS 0.000001061 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Setting the phase of the TS vector: 5 6 0 0 Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.3052 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167877 1.283929 1.599760 2 6 0 -0.235221 -0.102612 1.458060 3 6 0 0.823076 -0.804153 0.698571 4 6 0 1.466673 -0.000721 -0.374319 5 6 0 0.928271 1.379136 -0.532153 6 6 0 0.439092 2.052166 0.597674 7 1 0 -0.687524 1.778032 2.421409 8 1 0 -0.778995 -0.700671 2.189943 9 1 0 1.228339 1.934296 -1.423750 10 1 0 0.394174 3.135134 0.621252 11 6 0 1.164223 -2.071366 0.975265 12 6 0 2.454497 -0.447909 -1.160824 13 1 0 0.692701 -2.655983 1.751289 14 1 0 1.929050 -2.615853 0.442577 15 1 0 2.879077 -1.439418 -1.076831 16 1 0 2.908050 0.142293 -1.944233 17 8 0 -0.727217 0.819992 -1.191005 18 16 0 -1.568368 -0.123864 -0.414358 19 8 0 -1.833643 -1.512462 -0.615913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395388 0.000000 3 C 2.480769 1.479519 0.000000 4 C 2.866891 2.502885 1.486880 0.000000 5 C 2.399095 2.740481 2.508485 1.489562 0.000000 6 C 1.400991 2.416201 2.883779 2.492998 1.403130 7 H 1.090540 2.160889 3.452211 3.952293 3.390197 8 H 2.158800 1.090422 2.191240 3.479712 3.827553 9 H 3.393230 3.820448 3.488206 2.214136 1.092331 10 H 2.168027 3.402849 3.963321 3.460492 2.167748 11 C 3.663671 2.463235 1.341182 2.490065 3.772790 12 C 4.182933 3.769928 2.499158 1.339538 2.462252 13 H 4.035649 2.732531 2.134125 3.488217 4.642390 14 H 4.576513 3.468668 2.137982 2.778494 4.232209 15 H 4.885149 4.232207 2.789759 2.135008 3.470816 16 H 4.829549 4.638505 3.496754 2.136036 2.728237 17 O 2.883829 2.847947 2.934578 2.480665 1.867450 18 S 2.828414 2.298625 2.724042 3.037802 2.916520 19 O 3.937485 2.973886 3.047577 3.638106 3.999566 6 7 8 9 10 6 C 0.000000 7 H 2.161116 0.000000 8 H 3.405462 2.491167 0.000000 9 H 2.173237 4.298860 4.902165 0.000000 10 H 1.084156 2.500472 4.307032 2.513937 0.000000 11 C 4.203797 4.509785 2.670270 4.669551 5.275030 12 C 3.661222 5.259230 4.663368 2.692117 4.500991 13 H 4.854052 4.691969 2.486273 5.606999 5.907888 14 H 4.902493 5.483472 3.748962 4.967698 5.954966 15 H 4.576970 5.942248 4.959743 3.771900 5.475834 16 H 4.025501 5.887497 5.603241 2.510699 4.675296 17 O 2.465340 3.737505 3.707547 2.262751 3.146693 18 S 3.128771 3.526282 2.781762 3.616139 3.942731 19 O 4.398260 4.622366 3.105498 4.680649 5.300368 11 12 13 14 15 11 C 0.000000 12 C 2.977128 0.000000 13 H 1.079965 4.057082 0.000000 14 H 1.079437 2.747175 1.800805 0.000000 15 H 2.747941 1.081857 3.776048 2.143630 0.000000 16 H 4.057670 1.080638 5.137607 3.776595 1.804171 17 O 4.078017 3.425170 4.770290 4.639976 4.257150 18 S 3.631923 4.104346 4.026672 4.379073 4.685010 19 O 3.439683 4.451780 3.646053 4.061494 4.735770 16 17 18 19 16 H 0.000000 17 O 3.773831 0.000000 18 S 4.738109 1.483772 0.000000 19 O 5.194834 2.644854 1.428006 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2979109 1.1073629 0.9394334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.8883214037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.851229 2.741114 3.028006 Rot= 1.000000 -0.000007 -0.000038 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) = 0.907934352665E-02 A.U. after 16 cycles NFock= 15 Conv=0.44D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.40D-02 Max=1.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.11D-03 Max=9.32D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.32D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.56D-04 Max=4.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=1.03D-04 Max=1.21D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.28D-05 Max=2.93D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=9.52D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.59D-06 Max=3.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.91D-07 Max=6.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.83D-07 Max=1.68D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 22 RMS=3.09D-08 Max=2.46D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.26D-09 Max=6.87D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000258718 0.001362279 -0.000538328 2 6 -0.002868243 -0.001037356 -0.003504222 3 6 -0.000021739 -0.000191288 0.000053570 4 6 -0.000018136 -0.000349022 -0.000212364 5 6 -0.005357664 -0.002574388 -0.003263409 6 6 -0.001046230 -0.000015482 0.001267521 7 1 0.000279242 -0.000108222 0.000123341 8 1 -0.000059566 0.000025311 -0.000092748 9 1 -0.000169370 -0.000031030 -0.000099759 10 1 0.000317493 -0.000081485 0.000072333 11 6 0.000117531 -0.000009720 0.000182065 12 6 0.000149571 0.000215618 0.000116608 13 1 -0.000011404 -0.000006495 0.000000071 14 1 0.000038239 0.000007299 0.000048084 15 1 0.000085834 0.000064960 0.000067463 16 1 -0.000028261 0.000001942 -0.000019798 17 8 0.006062744 0.002661967 0.001571359 18 16 0.001632377 0.000039056 0.004310011 19 8 0.000638862 0.000026056 -0.000081799 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062744 RMS 0.001573221 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 = 0.000006226 at pt 44 Maximum DWI gradient std dev = 0.035625944 at pt 38 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 = 0.30507 NET REACTION COORDINATE UP TO THIS POINT = 0.30507 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166799 1.288516 1.597396 2 6 0 -0.247688 -0.105827 1.442784 3 6 0 0.823212 -0.804860 0.698836 4 6 0 1.466452 -0.002380 -0.374941 5 6 0 0.904489 1.368664 -0.545385 6 6 0 0.435006 2.051494 0.602121 7 1 0 -0.674999 1.774308 2.430892 8 1 0 -0.782405 -0.699567 2.184837 9 1 0 1.217008 1.931458 -1.428996 10 1 0 0.410515 3.134703 0.625362 11 6 0 1.164820 -2.071593 0.975982 12 6 0 2.455344 -0.447119 -1.160513 13 1 0 0.692036 -2.656390 1.751019 14 1 0 1.930954 -2.615605 0.445012 15 1 0 2.883812 -1.436955 -1.073223 16 1 0 2.906674 0.142340 -1.945782 17 8 0 -0.707714 0.828209 -1.185539 18 16 0 -1.565503 -0.123429 -0.407513 19 8 0 -1.831619 -1.512642 -0.616209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405219 0.000000 3 C 2.483899 1.479503 0.000000 4 C 2.867758 2.500620 1.486852 0.000000 5 C 2.396997 2.730284 2.505773 1.491514 0.000000 6 C 1.390999 2.413881 2.884235 2.497384 1.415430 7 H 1.090402 2.166532 3.449168 3.951599 3.393752 8 H 2.162529 1.090455 2.190272 3.477915 3.818024 9 H 3.389299 3.813526 3.488578 2.216524 1.093240 10 H 2.164844 3.406237 3.961802 3.457875 2.175673 11 C 3.667383 2.465221 1.340939 2.489502 3.770636 12 C 4.182598 3.768290 2.499802 1.338963 2.465887 13 H 4.040233 2.735591 2.133650 3.487578 4.638929 14 H 4.579380 3.470016 2.137830 2.777955 4.231893 15 H 4.885348 4.231841 2.790306 2.134130 3.473878 16 H 4.828464 4.636158 3.497429 2.136053 2.733811 17 O 2.872142 2.827036 2.926007 2.464538 1.816889 18 S 2.823052 2.271683 2.719249 3.034545 2.888980 19 O 3.939310 2.954220 3.046051 3.635434 3.974069 6 7 8 9 10 6 C 0.000000 7 H 2.157162 0.000000 8 H 3.399326 2.488401 0.000000 9 H 2.179764 4.301526 4.896911 0.000000 10 H 1.083735 2.507779 4.307743 2.513686 0.000000 11 C 4.203837 4.504737 2.671230 4.670231 5.272327 12 C 3.664929 5.256612 4.662415 2.695030 4.494454 13 H 4.852855 4.686374 2.488238 5.606821 5.906193 14 H 4.903504 5.477778 3.749734 4.969648 5.950656 15 H 4.579596 5.937690 4.959823 3.775051 5.468313 16 H 4.030610 5.886168 5.601797 2.514553 4.668600 17 O 2.449074 3.738282 3.701232 2.231811 3.138426 18 S 3.122769 3.528590 2.768657 3.606709 3.948025 19 O 4.396019 4.628892 3.099646 4.670821 5.307210 11 12 13 14 15 11 C 0.000000 12 C 2.978083 0.000000 13 H 1.079905 4.057974 0.000000 14 H 1.079277 2.748641 1.800621 0.000000 15 H 2.748988 1.082118 3.777201 2.145272 0.000000 16 H 4.058603 1.080652 5.138468 3.778120 1.804455 17 O 4.072764 3.410575 4.767086 4.634773 4.247663 18 S 3.628231 4.103534 4.021397 4.377551 4.686675 19 O 3.438916 4.450804 3.644278 4.061979 4.738130 16 17 18 19 16 H 0.000000 17 O 3.756618 0.000000 18 S 4.736799 1.498913 0.000000 19 O 5.192124 2.658361 1.429785 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2996429 1.1124416 0.9419613 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.1662197595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000199 -0.000030 0.000090 Rot= 1.000000 -0.000020 -0.000043 0.000032 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) = 0.754951279254E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.39D-02 Max=1.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.04D-03 Max=8.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.34D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.52D-04 Max=4.83D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.85D-05 Max=1.19D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.10D-05 Max=2.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.76D-06 Max=8.42D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.46D-06 Max=2.52D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=7.22D-07 Max=5.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.73D-07 Max=1.77D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=3.23D-08 Max=2.33D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.43D-09 Max=7.02D-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 0.000409320 0.002484485 -0.000960266 2 6 -0.006396966 -0.001866953 -0.007836803 3 6 0.000118572 -0.000389323 0.000136566 4 6 -0.000030398 -0.000798506 -0.000347422 5 6 -0.012114977 -0.005474437 -0.006909773 6 6 -0.002050067 -0.000092080 0.002278791 7 1 0.000598817 -0.000213318 0.000353144 8 1 -0.000147047 0.000057459 -0.000226978 9 1 -0.000438213 -0.000117858 -0.000187837 10 1 0.000725628 -0.000101921 0.000169646 11 6 0.000276771 -0.000077378 0.000379157 12 6 0.000397643 0.000409892 0.000201354 13 1 -0.000031316 -0.000022447 -0.000008792 14 1 0.000087910 0.000009576 0.000098420 15 1 0.000197005 0.000120149 0.000147375 16 1 -0.000064936 -0.000000512 -0.000057854 17 8 0.013456525 0.005882723 0.003343371 18 16 0.003609915 0.000309709 0.009623949 19 8 0.001395815 -0.000119262 -0.000196048 ------------------------------------------------------------------- Cartesian Forces: Max 0.013456525 RMS 0.003465715 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 = 0.000004247 at pt 70 Maximum DWI gradient std dev = 0.011260523 at pt 14 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 0.61012 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165907 1.293192 1.595379 2 6 0 -0.260099 -0.109226 1.427513 3 6 0 0.823559 -0.805540 0.699147 4 6 0 1.466446 -0.003932 -0.375462 5 6 0 0.880876 1.358110 -0.558629 6 6 0 0.431026 2.051064 0.606568 7 1 0 -0.661922 1.770212 2.440787 8 1 0 -0.785700 -0.698503 2.179806 9 1 0 1.207233 1.928873 -1.433424 10 1 0 0.427539 3.134119 0.629431 11 6 0 1.165386 -2.071814 0.976692 12 6 0 2.456172 -0.446375 -1.160181 13 1 0 0.691312 -2.656872 1.750693 14 1 0 1.932797 -2.615388 0.447306 15 1 0 2.888353 -1.434573 -1.069892 16 1 0 2.905278 0.142360 -1.947276 17 8 0 -0.688136 0.836857 -1.180942 18 16 0 -1.562941 -0.123168 -0.400446 19 8 0 -1.829618 -1.512989 -0.616512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415566 0.000000 3 C 2.487358 1.479758 0.000000 4 C 2.869028 2.498552 1.486830 0.000000 5 C 2.395771 2.720231 2.503330 1.493854 0.000000 6 C 1.381465 2.412148 2.884933 2.501896 1.428368 7 H 1.090089 2.172665 3.445934 3.950797 3.398022 8 H 2.166229 1.090618 2.189412 3.476203 3.808695 9 H 3.385743 3.806819 3.488850 2.218606 1.094325 10 H 2.162001 3.410142 3.960127 3.454924 2.184310 11 C 3.671291 2.467184 1.340644 2.488995 3.768625 12 C 4.182643 3.766690 2.500304 1.338319 2.469734 13 H 4.044991 2.738636 2.133230 3.487042 4.635621 14 H 4.582535 3.471375 2.137611 2.777433 4.231681 15 H 4.885987 4.231586 2.790798 2.133257 3.477130 16 H 4.827732 4.633800 3.497945 2.135939 2.739451 17 O 2.861630 2.807548 2.918463 2.449071 1.766572 18 S 2.817995 2.244777 2.714796 3.031835 2.862070 19 O 3.941452 2.934617 3.044797 3.633097 3.948839 6 7 8 9 10 6 C 0.000000 7 H 2.153549 0.000000 8 H 3.393467 2.485555 0.000000 9 H 2.186091 4.304466 4.891863 0.000000 10 H 1.083302 2.515587 4.308666 2.513148 0.000000 11 C 4.204093 4.499310 2.672115 4.670750 5.269416 12 C 3.668763 5.253831 4.661418 2.697465 4.487538 13 H 4.851951 4.680443 2.490163 5.606589 5.904438 14 H 4.904737 5.471747 3.750497 4.971308 5.946074 15 H 4.582427 5.932956 4.959939 3.777710 5.460426 16 H 4.035739 5.884718 5.600283 2.517743 4.661462 17 O 2.433518 3.740155 3.696144 2.201970 3.130430 18 S 3.117252 3.531194 2.755506 3.598858 3.953805 19 O 4.394190 4.635730 3.093953 4.662212 5.314390 11 12 13 14 15 11 C 0.000000 12 C 2.978994 0.000000 13 H 1.079868 4.058844 0.000000 14 H 1.079186 2.750010 1.800505 0.000000 15 H 2.750127 1.082344 3.778452 2.146928 0.000000 16 H 4.059481 1.080659 5.139292 3.779540 1.804663 17 O 4.068329 3.396144 4.764820 4.630171 4.238278 18 S 3.624568 4.103039 4.016057 4.376074 4.688492 19 O 3.438114 4.449858 3.642419 4.062358 4.740353 16 17 18 19 16 H 0.000000 17 O 3.739281 0.000000 18 S 4.735838 1.515291 0.000000 19 O 5.189446 2.672703 1.431574 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3011418 1.1172132 0.9442753 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4237578752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000226 -0.000034 0.000099 Rot= 1.000000 -0.000025 -0.000044 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) = 0.484260779933E-02 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.38D-02 Max=9.63D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.96D-03 Max=7.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.39D-04 Max=5.03D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.79D-05 Max=1.06D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.78D-05 Max=2.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.93D-06 Max=7.63D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.21D-06 Max=2.01D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.00D-07 Max=6.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.22D-07 Max=1.33D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.88D-08 Max=2.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=6.20D-09 Max=6.44D-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 0.000444984 0.003513605 -0.001213175 2 6 -0.009975671 -0.002681107 -0.012250566 3 6 0.000355870 -0.000574001 0.000216006 4 6 0.000051803 -0.001201169 -0.000428993 5 6 -0.018844070 -0.008378086 -0.010462552 6 6 -0.002945090 -0.000104407 0.003177300 7 1 0.000946713 -0.000337481 0.000617952 8 1 -0.000238606 0.000080010 -0.000360011 9 1 -0.000614292 -0.000180591 -0.000244722 10 1 0.001178655 -0.000127336 0.000264903 11 6 0.000428824 -0.000142206 0.000596358 12 6 0.000660079 0.000590878 0.000299263 13 1 -0.000055009 -0.000041392 -0.000020460 14 1 0.000137465 0.000014112 0.000150694 15 1 0.000303678 0.000178518 0.000218290 16 1 -0.000103039 -0.000003301 -0.000094355 17 8 0.020853256 0.009384032 0.004428975 18 16 0.005239602 0.000403791 0.015450242 19 8 0.002174846 -0.000393870 -0.000345146 ------------------------------------------------------------------- Cartesian Forces: Max 0.020853256 RMS 0.005372983 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 = 0.000004326 at pt 26 Maximum DWI gradient std dev = 0.006972660 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 0.91520 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165285 1.297593 1.593758 2 6 0 -0.272646 -0.112584 1.412086 3 6 0 0.824056 -0.806228 0.699406 4 6 0 1.466541 -0.005418 -0.375942 5 6 0 0.857333 1.347617 -0.571683 6 6 0 0.427318 2.050780 0.610654 7 1 0 -0.648122 1.765598 2.451153 8 1 0 -0.789390 -0.697532 2.174356 9 1 0 1.198632 1.926362 -1.437135 10 1 0 0.445447 3.133255 0.633454 11 6 0 1.165930 -2.072012 0.977461 12 6 0 2.457022 -0.445632 -1.159805 13 1 0 0.690461 -2.657468 1.750289 14 1 0 1.934787 -2.615097 0.449685 15 1 0 2.892965 -1.432091 -1.066648 16 1 0 2.903760 0.142370 -1.948783 17 8 0 -0.668593 0.845756 -1.177129 18 16 0 -1.560542 -0.122982 -0.393042 19 8 0 -1.827546 -1.513432 -0.616863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425879 0.000000 3 C 2.490928 1.480476 0.000000 4 C 2.870612 2.496657 1.486760 0.000000 5 C 2.395284 2.710051 2.501164 1.496714 0.000000 6 C 1.372939 2.410888 2.885788 2.506253 1.441275 7 H 1.089627 2.179039 3.442414 3.949780 3.402741 8 H 2.169591 1.090983 2.188721 3.474516 3.799350 9 H 3.382592 3.800002 3.488862 2.220288 1.095645 10 H 2.159822 3.414292 3.958183 3.451489 2.193287 11 C 3.675078 2.469364 1.340300 2.488549 3.766821 12 C 4.182994 3.765187 2.500655 1.337641 2.473992 13 H 4.049607 2.741969 2.132908 3.486621 4.632506 14 H 4.585668 3.472973 2.137309 2.776930 4.231690 15 H 4.886904 4.231585 2.791243 2.132407 3.480742 16 H 4.827336 4.631414 3.498272 2.135713 2.745339 17 O 2.852243 2.789125 2.911775 2.434172 1.716648 18 S 2.812855 2.217492 2.710457 3.029413 2.835612 19 O 3.943580 2.914914 3.043632 3.630862 3.923801 6 7 8 9 10 6 C 0.000000 7 H 2.150660 0.000000 8 H 3.388031 2.482656 0.000000 9 H 2.191767 4.307566 4.886708 0.000000 10 H 1.082866 2.523967 4.309771 2.512213 0.000000 11 C 4.204463 4.493307 2.673019 4.671011 5.266141 12 C 3.672370 5.250760 4.660394 2.699410 4.480027 13 H 4.851352 4.674027 2.492216 5.606194 5.902527 14 H 4.905994 5.465142 3.751358 4.972612 5.940997 15 H 4.585101 5.927853 4.960183 3.779846 5.451887 16 H 4.040484 5.883041 5.598666 2.520293 4.653670 17 O 2.418527 3.743122 3.691717 2.172980 3.122811 18 S 3.111950 3.533934 2.741589 3.592072 3.959894 19 O 4.392586 4.642822 3.087776 4.654329 5.321793 11 12 13 14 15 11 C 0.000000 12 C 2.979923 0.000000 13 H 1.079858 4.059755 0.000000 14 H 1.079180 2.751321 1.800476 0.000000 15 H 2.751459 1.082509 3.779908 2.148691 0.000000 16 H 4.060351 1.080651 5.140129 3.780897 1.804774 17 O 4.064616 3.381931 4.763337 4.626187 4.229124 18 S 3.620863 4.102786 4.010549 4.374717 4.690548 19 O 3.437263 4.448877 3.640410 4.062799 4.742589 16 17 18 19 16 H 0.000000 17 O 3.721815 0.000000 18 S 4.735054 1.532585 0.000000 19 O 5.186612 2.687533 1.433436 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3025394 1.1217627 0.9464483 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.6703386995 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000252 -0.000041 0.000106 Rot= 1.000000 -0.000031 -0.000043 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) = 0.107227887531E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.37D-02 Max=9.38D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.87D-03 Max=6.83D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.24D-03 Max=9.47D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.17D-04 Max=4.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.85D-05 Max=9.06D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.74D-06 Max=6.34D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.91D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=6.17D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=1.14D-07 Max=1.16D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.49D-08 Max=2.48D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.12D-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 0.000298777 0.004067344 -0.001208862 2 6 -0.013067668 -0.003274578 -0.016022100 3 6 0.000571794 -0.000742038 0.000191316 4 6 0.000098472 -0.001496097 -0.000510059 5 6 -0.024139725 -0.010619677 -0.013142967 6 6 -0.003468326 -0.000081103 0.003602390 7 1 0.001271338 -0.000472208 0.000858634 8 1 -0.000358033 0.000087906 -0.000516233 9 1 -0.000707204 -0.000232499 -0.000264797 10 1 0.001598026 -0.000174563 0.000336530 11 6 0.000544465 -0.000172665 0.000851674 12 6 0.000908562 0.000776422 0.000423697 13 1 -0.000083769 -0.000062243 -0.000035600 14 1 0.000194258 0.000028925 0.000212889 15 1 0.000409082 0.000239636 0.000282541 16 1 -0.000144627 -0.000003075 -0.000128106 17 8 0.026653017 0.012279980 0.004640708 18 16 0.006468000 0.000456097 0.020968230 19 8 0.002953560 -0.000605563 -0.000539884 ------------------------------------------------------------------- Cartesian Forces: Max 0.026653017 RMS 0.006928421 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 = 0.000008479 at pt 27 Maximum DWI gradient std dev = 0.005790938 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.22028 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164971 1.301488 1.592510 2 6 0 -0.285534 -0.115782 1.396294 3 6 0 0.824618 -0.806950 0.699531 4 6 0 1.466627 -0.006861 -0.376434 5 6 0 0.833951 1.337310 -0.584397 6 6 0 0.423971 2.050548 0.614182 7 1 0 -0.633424 1.760287 2.462032 8 1 0 -0.793949 -0.696726 2.167997 9 1 0 1.190927 1.923793 -1.440254 10 1 0 0.464430 3.131950 0.637416 11 6 0 1.166462 -2.072172 0.978351 12 6 0 2.457933 -0.444836 -1.159360 13 1 0 0.689410 -2.658196 1.749786 14 1 0 1.937123 -2.614624 0.452400 15 1 0 2.897917 -1.429336 -1.063290 16 1 0 2.902030 0.142403 -1.950367 17 8 0 -0.649245 0.854743 -1.174116 18 16 0 -1.558197 -0.122801 -0.385144 19 8 0 -1.825296 -1.513881 -0.617303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435860 0.000000 3 C 2.494436 1.481765 0.000000 4 C 2.872391 2.494894 1.486613 0.000000 5 C 2.395424 2.699604 2.499282 1.500108 0.000000 6 C 1.365675 2.409997 2.886710 2.510255 1.453748 7 H 1.089043 2.185512 3.438459 3.948407 3.407761 8 H 2.172478 1.091562 2.188218 3.472786 3.789860 9 H 3.379849 3.792863 3.488527 2.221520 1.097217 10 H 2.158458 3.418495 3.955822 3.447379 2.202296 11 C 3.678517 2.471928 1.339919 2.488182 3.765277 12 C 4.183547 3.763809 2.500865 1.336968 2.478699 13 H 4.053863 2.745786 2.132705 3.486324 4.629619 14 H 4.588528 3.474961 2.136920 2.776466 4.231988 15 H 4.887940 4.231943 2.791679 2.131619 3.484770 16 H 4.827210 4.628970 3.498410 2.135399 2.751478 17 O 2.843998 2.771500 2.905864 2.419829 1.667486 18 S 2.807275 2.189347 2.705991 3.027057 2.809626 19 O 3.945410 2.894843 3.042343 3.628483 3.898970 6 7 8 9 10 6 C 0.000000 7 H 2.148695 0.000000 8 H 3.383073 2.479746 0.000000 9 H 2.196587 4.310780 4.881222 0.000000 10 H 1.082409 2.532976 4.311027 2.510807 0.000000 11 C 4.204845 4.486495 2.674008 4.670972 5.262316 12 C 3.675512 5.247242 4.659345 2.700854 4.471673 13 H 4.851012 4.666924 2.494517 5.605578 5.900320 14 H 4.907100 5.457672 3.752381 4.973548 5.935164 15 H 4.587364 5.922159 4.960626 3.781454 5.442388 16 H 4.044589 5.881008 5.596903 2.522190 4.644987 17 O 2.404111 3.747244 3.687508 2.144745 3.115702 18 S 3.106620 3.536614 2.726169 3.586012 3.966113 19 O 4.391004 4.650058 3.080474 4.646768 5.329251 11 12 13 14 15 11 C 0.000000 12 C 2.980928 0.000000 13 H 1.079869 4.060760 0.000000 14 H 1.079258 2.752634 1.800527 0.000000 15 H 2.753084 1.082615 3.781666 2.150663 0.000000 16 H 4.061272 1.080631 5.141029 3.782266 1.804795 17 O 4.061617 3.368038 4.762556 4.622917 4.220386 18 S 3.617033 4.102733 4.004734 4.373548 4.692959 19 O 3.436338 4.447779 3.638174 4.063459 4.744976 16 17 18 19 16 H 0.000000 17 O 3.704261 0.000000 18 S 4.734330 1.550568 0.000000 19 O 5.183431 2.702502 1.435390 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3039566 1.1261570 0.9485376 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9131132978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000276 -0.000051 0.000110 Rot= 1.000000 -0.000036 -0.000041 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) = -0.345246177005E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-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=1.36D-02 Max=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=4.86D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=9.63D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.93D-04 Max=4.67D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.09D-05 Max=7.67D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.96D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.87D-06 Max=4.40D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.55D-06 Max=1.75D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.08D-07 Max=5.44D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=1.14D-07 Max=9.82D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.43D-08 Max=2.55D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.32D-09 Max=3.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006410 0.003953519 -0.001028780 2 6 -0.015325528 -0.003490411 -0.018724534 3 6 0.000660910 -0.000880986 0.000025433 4 6 0.000037227 -0.001658162 -0.000608104 5 6 -0.026967088 -0.011729943 -0.014405607 6 6 -0.003514869 -0.000121279 0.003438080 7 1 0.001530176 -0.000606949 0.001032169 8 1 -0.000509250 0.000076849 -0.000694234 9 1 -0.000720404 -0.000269810 -0.000253921 10 1 0.001923297 -0.000244477 0.000376488 11 6 0.000614492 -0.000149172 0.001143827 12 6 0.001129535 0.000974192 0.000568630 13 1 -0.000117024 -0.000081907 -0.000052891 14 1 0.000260102 0.000057148 0.000289756 15 1 0.000510024 0.000302747 0.000341533 16 1 -0.000186904 0.000001515 -0.000157207 17 8 0.029649524 0.013894842 0.003930462 18 16 0.007306429 0.000605696 0.025560006 19 8 0.003712942 -0.000633411 -0.000781106 ------------------------------------------------------------------- Cartesian Forces: Max 0.029649524 RMS 0.007879270 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 = 0.000010607 at pt 28 Maximum DWI gradient std dev = 0.004919761 at pt 25 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.52536 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164970 1.304729 1.591543 2 6 0 -0.299025 -0.118776 1.379832 3 6 0 0.825141 -0.807730 0.699448 4 6 0 1.466612 -0.008282 -0.376986 5 6 0 0.811015 1.327327 -0.596631 6 6 0 0.421028 2.050250 0.617086 7 1 0 -0.617591 1.754038 2.473471 8 1 0 -0.799832 -0.696168 2.160242 9 1 0 1.184013 1.921126 -1.442883 10 1 0 0.484743 3.130020 0.641366 11 6 0 1.166994 -2.072266 0.979438 12 6 0 2.458950 -0.443923 -1.158816 13 1 0 0.688073 -2.659060 1.749160 14 1 0 1.940021 -2.613847 0.455756 15 1 0 2.903480 -1.426128 -1.059613 16 1 0 2.900011 0.142501 -1.952088 17 8 0 -0.630373 0.863640 -1.172036 18 16 0 -1.555814 -0.122562 -0.376534 19 8 0 -1.822731 -1.514244 -0.617877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445393 0.000000 3 C 2.497726 1.483687 0.000000 4 C 2.874224 2.493209 1.486375 0.000000 5 C 2.396072 2.688830 2.497696 1.503962 0.000000 6 C 1.359692 2.409343 2.887584 2.513759 1.465544 7 H 1.088366 2.192023 3.433844 3.946489 3.412993 8 H 2.174869 1.092349 2.187899 3.470948 3.780172 9 H 3.377491 3.785278 3.487840 2.222300 1.099031 10 H 2.157928 3.422617 3.952862 3.442390 2.211062 11 C 3.681426 2.475005 1.339518 2.487908 3.764033 12 C 4.184162 3.762563 2.500966 1.336329 2.483760 13 H 4.057604 2.750238 2.132630 3.486150 4.627000 14 H 4.590886 3.477444 2.136446 2.776066 4.232614 15 H 4.888925 4.232741 2.792168 2.130928 3.489165 16 H 4.827235 4.626423 3.498380 2.135021 2.757712 17 O 2.836993 2.754445 2.900767 2.406180 1.619783 18 S 2.800881 2.159712 2.701136 3.024586 2.784331 19 O 3.946684 2.873996 3.040680 3.625703 3.874480 6 7 8 9 10 6 C 0.000000 7 H 2.147704 0.000000 8 H 3.378556 2.476859 0.000000 9 H 2.200521 4.314108 4.875282 0.000000 10 H 1.081921 2.542652 4.312404 2.508884 0.000000 11 C 4.205105 4.478557 2.675135 4.670665 5.257712 12 C 3.678023 5.243056 4.658265 2.701780 4.462198 13 H 4.850826 4.658843 2.497158 5.604749 5.897627 14 H 4.907868 5.448942 3.753606 4.974169 5.928262 15 H 4.589019 5.915579 4.961333 3.782535 5.431583 16 H 4.047903 5.878447 5.594949 2.523380 4.635169 17 O 2.390491 3.752692 3.683177 2.117459 3.109404 18 S 3.101016 3.538986 2.708461 3.580561 3.972315 19 O 4.389215 4.657302 3.071402 4.639279 5.336602 11 12 13 14 15 11 C 0.000000 12 C 2.982077 0.000000 13 H 1.079892 4.061917 0.000000 14 H 1.079409 2.754033 1.800642 0.000000 15 H 2.755105 1.082670 3.783829 2.152968 0.000000 16 H 4.062313 1.080605 5.142048 3.783748 1.804749 17 O 4.059423 3.354670 4.762469 4.620557 4.212338 18 S 3.612989 4.102873 3.998428 4.372649 4.695868 19 O 3.435296 4.446458 3.635602 4.064494 4.747627 16 17 18 19 16 H 0.000000 17 O 3.686751 0.000000 18 S 4.733604 1.569031 0.000000 19 O 5.179692 2.717194 1.437452 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3055170 1.1304463 0.9505872 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1571714242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000303 -0.000063 0.000113 Rot= 1.000000 -0.000041 -0.000037 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) = -0.831426401794E-02 A.U. after 16 cycles NFock= 15 Conv=0.35D-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=1.35D-02 Max=8.45D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.72D-03 Max=4.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.07D-03 Max=8.53D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.72D-04 Max=4.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.55D-05 Max=6.61D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.98D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.16D-06 Max=3.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.43D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.01D-07 Max=5.03D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.10D-07 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.21D-08 Max=2.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.79D-09 Max=3.18D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000338001 0.003235254 -0.000827143 2 6 -0.016596240 -0.003339795 -0.020210607 3 6 0.000551729 -0.000978756 -0.000266790 4 6 -0.000133226 -0.001689420 -0.000714775 5 6 -0.026760685 -0.011525039 -0.014098933 6 6 -0.003132178 -0.000288965 0.002838601 7 1 0.001696042 -0.000732247 0.001112700 8 1 -0.000677022 0.000047324 -0.000875856 9 1 -0.000655899 -0.000282784 -0.000219680 10 1 0.002117742 -0.000331089 0.000389427 11 6 0.000640627 -0.000060281 0.001461202 12 6 0.001317207 0.001182828 0.000720354 13 1 -0.000152976 -0.000096027 -0.000069606 14 1 0.000332187 0.000097774 0.000381731 15 1 0.000598484 0.000363893 0.000393188 16 1 -0.000223490 0.000011158 -0.000178370 17 8 0.029256859 0.013918076 0.002329403 18 16 0.007715941 0.000897268 0.028892345 19 8 0.004442900 -0.000429172 -0.001057193 ------------------------------------------------------------------- Cartesian Forces: Max 0.029256859 RMS 0.008128788 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 = 0.000011148 at pt 19 Maximum DWI gradient std dev = 0.004632882 at pt 71 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.83040 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165269 1.307186 1.590711 2 6 0 -0.313448 -0.121571 1.362284 3 6 0 0.825488 -0.808596 0.699065 4 6 0 1.466421 -0.009706 -0.377641 5 6 0 0.789087 1.317868 -0.608216 6 6 0 0.418528 2.049746 0.619388 7 1 0 -0.600310 1.746500 2.485513 8 1 0 -0.807546 -0.695961 2.150546 9 1 0 1.177989 1.918420 -1.445088 10 1 0 0.506723 3.127240 0.645451 11 6 0 1.167540 -2.072249 0.980827 12 6 0 2.460134 -0.442812 -1.158130 13 1 0 0.686325 -2.660054 1.748384 14 1 0 1.943754 -2.612601 0.460168 15 1 0 2.909951 -1.422262 -1.055399 16 1 0 2.897636 0.142727 -1.953995 17 8 0 -0.612452 0.872219 -1.171192 18 16 0 -1.553330 -0.122201 -0.366896 19 8 0 -1.819653 -1.514410 -0.618649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454469 0.000000 3 C 2.500633 1.486283 0.000000 4 C 2.875939 2.491543 1.486040 0.000000 5 C 2.397121 2.677767 2.496428 1.508111 0.000000 6 C 1.354875 2.408797 2.888267 2.516643 1.476472 7 H 1.087624 2.198550 3.428237 3.943765 3.418377 8 H 2.176816 1.093349 2.187757 3.468947 3.770345 9 H 3.375504 3.777206 3.486870 2.222680 1.101029 10 H 2.158168 3.426559 3.949087 3.436302 2.219288 11 C 3.683601 2.478705 1.339108 2.487740 3.763134 12 C 4.184658 3.761441 2.501007 1.335743 2.488935 13 H 4.060673 2.755452 2.132683 3.486097 4.624714 14 H 4.592476 3.480518 2.135890 2.775758 4.233590 15 H 4.889659 4.234063 2.792797 2.130363 3.493758 16 H 4.827245 4.623702 3.498219 2.134597 2.763704 17 O 2.831480 2.737795 2.896665 2.393581 1.574756 18 S 2.793222 2.127763 2.695587 3.021865 2.760245 19 O 3.947108 2.851798 3.038308 3.622223 3.850640 6 7 8 9 10 6 C 0.000000 7 H 2.147653 0.000000 8 H 3.374405 2.474018 0.000000 9 H 2.203653 4.317584 4.868872 0.000000 10 H 1.081411 2.552997 4.313870 2.506431 0.000000 11 C 4.205057 4.469028 2.676448 4.670184 5.252033 12 C 3.679751 5.237894 4.657161 2.702158 4.451291 13 H 4.850626 4.649356 2.500209 5.603787 5.894192 14 H 4.908070 5.438386 3.755068 4.974591 5.919896 15 H 4.589874 5.907710 4.962396 3.783081 5.419074 16 H 4.050308 5.875112 5.592765 2.523739 4.623949 17 O 2.378165 3.759788 3.678477 2.091706 3.104491 18 S 3.094889 3.540696 2.687547 3.575855 3.978384 19 O 4.386958 4.664349 3.059846 4.631758 5.343678 11 12 13 14 15 11 C 0.000000 12 C 2.983455 0.000000 13 H 1.079919 4.063297 0.000000 14 H 1.079618 2.755635 1.800799 0.000000 15 H 2.757662 1.082687 3.786534 2.155780 0.000000 16 H 4.063562 1.080585 5.143256 3.785487 1.804665 17 O 4.058257 3.342194 4.763161 4.619469 4.205398 18 S 3.608626 4.103259 3.991386 4.372154 4.699476 19 O 3.434069 4.444765 3.632529 4.066092 4.750621 16 17 18 19 16 H 0.000000 17 O 3.669558 0.000000 18 S 4.732882 1.587771 0.000000 19 O 5.175139 2.731051 1.439637 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3073552 1.1346545 0.9526275 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4048664744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000337 -0.000077 0.000117 Rot= 1.000000 -0.000048 -0.000031 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) = -0.130790373763E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.34D-02 Max=8.50D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.66D-03 Max=4.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.22D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.56D-04 Max=3.60D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.22D-05 Max=5.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.73D-05 Max=1.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.70D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.73D-07 Max=4.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.02D-07 Max=7.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=2.00D-08 Max=1.74D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.35D-09 Max=4.55D-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 -0.000640651 0.002094087 -0.000737573 2 6 -0.016825978 -0.002935110 -0.020459115 3 6 0.000213916 -0.001031263 -0.000651631 4 6 -0.000360838 -0.001608567 -0.000809175 5 6 -0.023472508 -0.010058103 -0.012384145 6 6 -0.002419776 -0.000590024 0.002057562 7 1 0.001750350 -0.000838436 0.001087033 8 1 -0.000834102 0.000003156 -0.001031335 9 1 -0.000518612 -0.000261618 -0.000170177 10 1 0.002160651 -0.000422753 0.000388236 11 6 0.000627266 0.000100989 0.001789442 12 6 0.001471492 0.001389354 0.000864902 13 1 -0.000188951 -0.000100178 -0.000082460 14 1 0.000404374 0.000147863 0.000485861 15 1 0.000662823 0.000416128 0.000430937 16 1 -0.000245682 0.000026283 -0.000186576 17 8 0.025497376 0.012356405 -0.000026033 18 16 0.007583067 0.001317765 0.030785923 19 8 0.005135780 -0.000005978 -0.001351677 ------------------------------------------------------------------- Cartesian Forces: Max 0.030785923 RMS 0.007719173 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= -0.0008701965 Current lowest Hessian eigenvalue = 0.0001211996 Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010575 at pt 19 Maximum DWI gradient std dev = 0.005029115 at pt 36 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 = 0.30494 NET REACTION COORDINATE UP TO THIS POINT = 2.13533 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165855 1.308661 1.589807 2 6 0 -0.329160 -0.124211 1.343181 3 6 0 0.825450 -0.809590 0.698239 4 6 0 1.465994 -0.011156 -0.378445 5 6 0 0.769146 1.309280 -0.618896 6 6 0 0.416582 2.048852 0.621150 7 1 0 -0.581302 1.737182 2.498104 8 1 0 -0.817657 -0.696261 2.138316 9 1 0 1.173200 1.915854 -1.446885 10 1 0 0.530691 3.123335 0.649969 11 6 0 1.168113 -2.072037 0.982681 12 6 0 2.461582 -0.441396 -1.157241 13 1 0 0.683981 -2.661142 1.747439 14 1 0 1.948714 -2.610642 0.466257 15 1 0 2.917662 -1.417494 -1.050429 16 1 0 2.894882 0.143186 -1.956099 17 8 0 -0.596282 0.880122 -1.172112 18 16 0 -1.550742 -0.121627 -0.355812 19 8 0 -1.815761 -1.514233 -0.619718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463085 0.000000 3 C 2.502912 1.489570 0.000000 4 C 2.877302 2.489851 1.485611 0.000000 5 C 2.398457 2.666631 2.495521 1.512272 0.000000 6 C 1.351078 2.408249 2.888564 2.518747 1.486264 7 H 1.086844 2.205041 3.421186 3.939879 3.423813 8 H 2.178399 1.094582 2.187799 3.466773 3.760632 9 H 3.373907 3.768742 3.485761 2.222759 1.103067 10 H 2.159054 3.430225 3.944251 3.428916 2.226583 11 C 3.684725 2.483106 1.338693 2.487695 3.762650 12 C 4.184781 3.760446 2.501059 1.335224 2.493797 13 H 4.062808 2.761502 2.132857 3.486165 4.622883 14 H 4.592897 3.484256 2.135258 2.775583 4.234941 15 H 4.889872 4.236013 2.793696 2.129950 3.498234 16 H 4.826997 4.620736 3.497977 2.134136 2.768871 17 O 2.827916 2.721532 2.893901 2.382702 1.534476 18 S 2.783715 2.092569 2.688979 3.018844 2.738355 19 O 3.946254 2.827563 3.034720 3.617647 3.828050 6 7 8 9 10 6 C 0.000000 7 H 2.148457 0.000000 8 H 3.370576 2.471226 0.000000 9 H 2.206111 4.321243 4.862131 0.000000 10 H 1.080910 2.563894 4.315384 2.503523 0.000000 11 C 4.204430 4.457254 2.677972 4.669699 5.244893 12 C 3.680493 5.231337 4.656077 2.701933 4.438654 13 H 4.850162 4.637854 2.503689 5.602850 5.889662 14 H 4.907372 5.425215 3.756786 4.975006 5.909571 15 H 4.589676 5.898035 4.963958 3.783058 5.404453 16 H 4.051635 5.870657 5.590336 2.523062 4.611104 17 O 2.368039 3.768987 3.673271 2.068649 3.101943 18 S 3.088008 3.541161 2.662384 3.572342 3.984186 19 O 4.383911 4.670803 3.045002 4.624239 5.350232 11 12 13 14 15 11 C 0.000000 12 C 2.985183 0.000000 13 H 1.079946 4.065009 0.000000 14 H 1.079873 2.757608 1.800980 0.000000 15 H 2.760957 1.082675 3.789994 2.159351 0.000000 16 H 4.065141 1.080583 5.144758 3.787692 1.804571 17 O 4.058506 3.331240 4.764809 4.620248 4.200196 18 S 3.603865 4.104057 3.983314 4.372321 4.704084 19 O 3.432540 4.442473 3.628710 4.068504 4.753963 16 17 18 19 16 H 0.000000 17 O 3.653210 0.000000 18 S 4.732296 1.606500 0.000000 19 O 5.169440 2.743210 1.441955 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3096286 1.1387565 0.9546740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.6546302241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000381 -0.000091 0.000126 Rot= 1.000000 -0.000057 -0.000022 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) = -0.173803011044E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.33D-02 Max=8.66D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.60D-03 Max=4.85D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.84D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=5.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.60D-05 Max=1.67D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.43D-06 Max=3.27D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.27D-06 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.28D-07 Max=4.08D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=9.41D-08 Max=7.40D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.82D-08 Max=1.39D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.05D-09 Max=4.41D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000833542 0.000735949 -0.000828402 2 6 -0.015974147 -0.002423554 -0.019442092 3 6 -0.000335927 -0.001043673 -0.001092895 4 6 -0.000568108 -0.001435502 -0.000871188 5 6 -0.017753161 -0.007632219 -0.009700139 6 6 -0.001475399 -0.000983447 0.001320589 7 1 0.001676631 -0.000912480 0.000951166 8 1 -0.000943057 -0.000049697 -0.001120707 9 1 -0.000328181 -0.000204656 -0.000114041 10 1 0.002041511 -0.000503149 0.000387615 11 6 0.000578142 0.000334807 0.002111956 12 6 0.001597072 0.001566648 0.000989933 13 1 -0.000220965 -0.000090292 -0.000087332 14 1 0.000467184 0.000203151 0.000595386 15 1 0.000688653 0.000449561 0.000444163 16 1 -0.000242773 0.000047207 -0.000174909 17 8 0.019118390 0.009522321 -0.002778031 18 16 0.006734441 0.001842796 0.031057275 19 8 0.005773236 0.000576231 -0.001648348 ------------------------------------------------------------------- Cartesian Forces: Max 0.031057275 RMS 0.006826757 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 = 0.000008963 at pt 33 Maximum DWI gradient std dev = 0.005887280 at pt 36 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 = 0.30470 NET REACTION COORDINATE UP TO THIS POINT = 2.44003 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166698 1.308818 1.588543 2 6 0 -0.346271 -0.126781 1.322350 3 6 0 0.824706 -0.810771 0.696741 4 6 0 1.465295 -0.012633 -0.379451 5 6 0 0.752623 1.302101 -0.628307 6 6 0 0.415442 2.047319 0.622455 7 1 0 -0.560718 1.725570 2.510816 8 1 0 -0.830553 -0.697295 2.123204 9 1 0 1.170185 1.913738 -1.448261 10 1 0 0.556561 3.118026 0.655394 11 6 0 1.168719 -2.071483 0.985237 12 6 0 2.463434 -0.439545 -1.156058 13 1 0 0.680801 -2.662205 1.746368 14 1 0 1.955391 -2.607619 0.474890 15 1 0 2.926860 -1.411612 -1.044571 16 1 0 2.891889 0.144064 -1.958274 17 8 0 -0.583063 0.886776 -1.175483 18 16 0 -1.548205 -0.120694 -0.342899 19 8 0 -1.810628 -1.513500 -0.621241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471070 0.000000 3 C 2.504167 1.493458 0.000000 4 C 2.877957 2.488157 1.485116 0.000000 5 C 2.399921 2.655999 2.495030 1.516032 0.000000 6 C 1.348183 2.407648 2.888200 2.519803 1.494472 7 H 1.086058 2.211254 3.412228 3.934428 3.429036 8 H 2.179691 1.096076 2.188048 3.464529 3.751645 9 H 3.372738 3.760271 3.484729 2.222690 1.104890 10 H 2.160348 3.433468 3.938154 3.420193 2.232468 11 C 3.684257 2.488113 1.338271 2.487809 3.762676 12 C 4.184162 3.759623 2.501220 1.334787 2.497744 13 H 4.063519 2.768221 2.133127 3.486369 4.621684 14 H 4.591510 3.488610 2.134556 2.775617 4.236697 15 H 4.889185 4.238690 2.795036 2.129718 3.502116 16 H 4.826129 4.617523 3.497722 2.133637 2.772421 17 O 2.826893 2.706019 2.892871 2.374526 1.501984 18 S 2.771738 2.053712 2.681000 3.015658 2.720223 19 O 3.943492 2.800871 3.029173 3.611473 3.807613 6 7 8 9 10 6 C 0.000000 7 H 2.149958 0.000000 8 H 3.367144 2.468467 0.000000 9 H 2.208018 4.325011 4.855492 0.000000 10 H 1.080468 2.574847 4.316853 2.500441 0.000000 11 C 4.202805 4.442517 2.679636 4.669465 5.235889 12 C 3.679929 5.222949 4.655142 2.701078 4.424233 13 H 4.849043 4.623670 2.507403 5.602178 5.883598 14 H 4.905270 5.408542 3.758691 4.975714 5.896806 15 H 4.588072 5.886076 4.966205 3.782436 5.387561 16 H 4.051584 5.864676 5.587747 2.521136 4.596680 17 O 2.361452 3.780592 3.667679 2.050106 3.103116 18 S 3.080276 3.539422 2.632328 3.570767 3.989478 19 O 4.379681 4.675856 3.026337 4.616835 5.355783 11 12 13 14 15 11 C 0.000000 12 C 2.987416 0.000000 13 H 1.079970 4.067195 0.000000 14 H 1.080162 2.760189 1.801170 0.000000 15 H 2.765251 1.082638 3.794483 2.164012 0.000000 16 H 4.067213 1.080612 5.146690 3.790656 1.804495 17 O 4.060634 3.322748 4.767582 4.623666 4.197533 18 S 3.598777 4.105623 3.974013 4.373644 4.710097 19 O 3.430544 4.439258 3.623854 4.072039 4.757456 16 17 18 19 16 H 0.000000 17 O 3.638636 0.000000 18 S 4.732226 1.624713 0.000000 19 O 5.162252 2.752349 1.444385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3125013 1.1426284 0.9567240 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.8993971779 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000431 -0.000105 0.000143 Rot= 1.000000 -0.000067 -0.000006 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) = -0.210043147213E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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=1.32D-02 Max=8.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.56D-03 Max=4.97D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.82D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.36D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.01D-05 Max=4.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.47D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.23D-06 Max=2.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.36D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.03D-07 Max=3.65D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=8.36D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.64D-08 Max=1.35D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.77D-09 Max=3.67D-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 -0.000873975 -0.000609465 -0.001077666 2 6 -0.014019396 -0.001959607 -0.017109184 3 6 -0.001001267 -0.001028633 -0.001543525 4 6 -0.000685222 -0.001185982 -0.000898295 5 6 -0.011228455 -0.004893595 -0.006804161 6 6 -0.000420138 -0.001402791 0.000766563 7 1 0.001466083 -0.000933343 0.000719778 8 1 -0.000957181 -0.000103254 -0.001096060 9 1 -0.000134824 -0.000127034 -0.000064122 10 1 0.001770393 -0.000551688 0.000394288 11 6 0.000500390 0.000620162 0.002402167 12 6 0.001698174 0.001677386 0.001086164 13 1 -0.000242117 -0.000063481 -0.000078746 14 1 0.000505718 0.000256187 0.000696486 15 1 0.000662305 0.000452514 0.000422396 16 1 -0.000203680 0.000073675 -0.000136342 17 8 0.011846803 0.006105438 -0.005203551 18 16 0.005010675 0.002460455 0.029458602 19 8 0.006305714 0.001213055 -0.001934792 ------------------------------------------------------------------- Cartesian Forces: Max 0.029458602 RMS 0.005734745 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 = 0.000006614 at pt 33 Maximum DWI gradient std dev = 0.006678534 at pt 36 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 = 0.30431 NET REACTION COORDINATE UP TO THIS POINT = 2.74434 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167698 1.307246 1.586607 2 6 0 -0.364107 -0.129435 1.300614 3 6 0 0.822891 -0.812201 0.694284 4 6 0 1.464329 -0.014077 -0.380729 5 6 0 0.740657 1.296787 -0.636237 6 6 0 0.415495 2.044859 0.623390 7 1 0 -0.539748 1.711568 2.522556 8 1 0 -0.845678 -0.699322 2.105923 9 1 0 1.169203 1.912384 -1.449315 10 1 0 0.583310 3.111170 0.662210 11 6 0 1.169351 -2.070391 0.988778 12 6 0 2.465860 -0.437153 -1.154479 13 1 0 0.676625 -2.662959 1.745397 14 1 0 1.964146 -2.603201 0.486972 15 1 0 2.937425 -1.404630 -1.037950 16 1 0 2.889173 0.145645 -1.960097 17 8 0 -0.573855 0.891513 -1.181686 18 16 0 -1.546186 -0.119182 -0.328217 19 8 0 -1.803785 -1.511957 -0.623433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477979 0.000000 3 C 2.503910 1.497588 0.000000 4 C 2.877468 2.486645 1.484621 0.000000 5 C 2.401303 2.646886 2.494970 1.518996 0.000000 6 C 1.346096 2.407066 2.886831 2.519430 1.500668 7 H 1.085310 2.216593 3.401291 3.927244 3.433578 8 H 2.180748 1.097818 2.188513 3.462533 3.744376 9 H 3.371990 3.752622 3.484008 2.222663 1.106213 10 H 2.161634 3.436084 3.930810 3.410438 2.236674 11 C 3.681512 2.493199 1.337835 2.488170 3.763288 12 C 4.182358 3.759107 2.501586 1.334446 2.500289 13 H 4.062096 2.774833 2.133433 3.486756 4.621241 14 H 4.587543 3.493178 2.133804 2.776019 4.238918 15 H 4.887164 4.242066 2.796938 2.129692 3.504970 16 H 4.824198 4.614297 3.497532 2.133095 2.773779 17 O 2.828648 2.692238 2.893580 2.369772 1.479765 18 S 2.757077 2.012587 2.671761 3.012808 2.707305 19 O 3.938143 2.772364 3.020838 3.603210 3.789907 6 7 8 9 10 6 C 0.000000 7 H 2.151837 0.000000 8 H 3.364370 2.465678 0.000000 9 H 2.209464 4.328580 4.849791 0.000000 10 H 1.080133 2.584769 4.318119 2.497778 0.000000 11 C 4.199654 4.424558 2.681079 4.669775 5.224812 12 C 3.677663 5.212608 4.654594 2.699736 4.408509 13 H 4.846714 4.606521 2.510629 5.602016 5.875590 14 H 4.901162 5.387979 3.760434 4.977113 5.881449 15 H 4.584666 5.871851 4.969232 3.781325 5.368878 16 H 4.049754 5.856944 5.585302 2.518047 4.581248 17 O 2.359517 3.794083 3.662379 2.037659 3.108997 18 S 3.071941 3.534327 2.598521 3.571759 3.993854 19 O 4.373867 4.678264 3.004619 4.609431 5.359515 11 12 13 14 15 11 C 0.000000 12 C 2.990310 0.000000 13 H 1.079994 4.069995 0.000000 14 H 1.080461 2.763665 1.801365 0.000000 15 H 2.770732 1.082573 3.800215 2.170077 0.000000 16 H 4.069947 1.080679 5.149205 3.794730 1.804449 17 O 4.064794 3.317523 4.771351 4.630215 4.197859 18 S 3.593860 4.108568 3.963782 4.376907 4.717931 19 O 3.427916 4.434759 3.617816 4.076900 4.760506 16 17 18 19 16 H 0.000000 17 O 3.626955 0.000000 18 S 4.733453 1.641750 0.000000 19 O 5.153462 2.756999 1.446836 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3160573 1.1460240 0.9587714 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.1292597284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000472 -0.000112 0.000173 Rot= 1.000000 -0.000074 0.000017 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) = -0.239232175224E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.31D-02 Max=9.01D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.52D-03 Max=5.05D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.51D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.32D-04 Max=2.63D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.03D-05 Max=4.20D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.31D-06 Max=3.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.70D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=7.41D-08 Max=5.37D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.45D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=3.34D-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 -0.000743830 -0.001670388 -0.001345129 2 6 -0.011117482 -0.001664408 -0.013571318 3 6 -0.001566689 -0.001000945 -0.001919944 4 6 -0.000697028 -0.000896301 -0.000920236 5 6 -0.006045385 -0.002693575 -0.004552510 6 6 0.000541495 -0.001778249 0.000411574 7 1 0.001144106 -0.000874164 0.000447956 8 1 -0.000839535 -0.000147523 -0.000927062 9 1 -0.000010497 -0.000059174 -0.000039978 10 1 0.001403715 -0.000551728 0.000393301 11 6 0.000417571 0.000892411 0.002614056 12 6 0.001769370 0.001696338 0.001151059 13 1 -0.000241774 -0.000020649 -0.000050522 14 1 0.000500456 0.000293250 0.000764818 15 1 0.000582884 0.000418423 0.000367017 16 1 -0.000124732 0.000103605 -0.000070473 17 8 0.005931572 0.003035592 -0.006418381 18 16 0.002459425 0.003143246 0.025876496 19 8 0.006636359 0.001774238 -0.002210724 ------------------------------------------------------------------- Cartesian Forces: Max 0.025876496 RMS 0.004663070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004268 at pt 33 Maximum DWI gradient std dev = 0.006757883 at pt 36 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 = 0.30410 NET REACTION COORDINATE UP TO THIS POINT = 3.04844 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168626 1.303729 1.583852 2 6 0 -0.381201 -0.132463 1.279909 3 6 0 0.819838 -0.813948 0.690627 4 6 0 1.463112 -0.015432 -0.382430 5 6 0 0.732678 1.293105 -0.643142 6 6 0 0.417038 2.041157 0.624001 7 1 0 -0.520265 1.695899 2.532022 8 1 0 -0.861056 -0.702556 2.088659 9 1 0 1.169467 1.911754 -1.450532 10 1 0 0.609524 3.102766 0.670483 11 6 0 1.170032 -2.068600 0.993585 12 6 0 2.469063 -0.434134 -1.152375 13 1 0 0.671572 -2.662916 1.745096 14 1 0 1.974921 -2.597321 0.503083 15 1 0 2.948903 -1.396809 -1.030842 16 1 0 2.887712 0.148301 -1.960814 17 8 0 -0.568512 0.894004 -1.190252 18 16 0 -1.545494 -0.116782 -0.312428 19 8 0 -1.794792 -1.509351 -0.626622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483313 0.000000 3 C 2.501893 1.501390 0.000000 4 C 2.875591 2.485671 1.484210 0.000000 5 C 2.402492 2.640284 2.495237 1.521110 0.000000 6 C 1.344663 2.406663 2.884148 2.517287 1.504946 7 H 1.084653 2.220368 3.389092 3.918733 3.437117 8 H 2.181621 1.099702 2.189134 3.461240 3.739705 9 H 3.371599 3.746826 3.483713 2.222862 1.106973 10 H 2.162474 3.437970 3.922408 3.400058 2.239565 11 C 3.676007 2.497385 1.337375 2.488938 3.764468 12 C 4.179057 3.759125 2.502171 1.334190 2.501541 13 H 4.057857 2.779914 2.133675 3.487417 4.621420 14 H 4.580507 3.497184 2.133028 2.777090 4.241747 15 H 4.883495 4.245908 2.799304 2.129839 3.506794 16 H 4.820879 4.611606 3.497451 2.132507 2.773266 17 O 2.832567 2.681495 2.895224 2.367941 1.466870 18 S 2.740345 1.972652 2.662133 3.011126 2.699485 19 O 3.929889 2.743888 3.009156 3.592404 3.773876 6 7 8 9 10 6 C 0.000000 7 H 2.153668 0.000000 8 H 3.362546 2.462782 0.000000 9 H 2.210562 4.331573 4.845980 0.000000 10 H 1.079918 2.592493 4.319062 2.496148 0.000000 11 C 4.194484 4.404014 2.681526 4.670860 5.211678 12 C 3.673335 5.200760 4.654680 2.698340 4.392080 13 H 4.842514 4.586828 2.511970 5.602459 5.865298 14 H 4.894599 5.364166 3.761244 4.979671 5.863729 15 H 4.579133 5.856105 4.972833 3.780096 5.349148 16 H 4.045788 5.847644 5.583498 2.514462 4.565384 17 O 2.361945 3.807977 3.658667 2.030796 3.119092 18 S 3.063516 3.525308 2.564528 3.575088 3.996961 19 O 4.366046 4.677080 2.982539 4.601046 5.360488 11 12 13 14 15 11 C 0.000000 12 C 2.994012 0.000000 13 H 1.080019 4.073546 0.000000 14 H 1.080734 2.768410 1.801560 0.000000 15 H 2.777407 1.082478 3.807242 2.177796 0.000000 16 H 4.073518 1.080773 5.152474 3.800317 1.804427 17 O 4.070467 3.315456 4.775537 4.639589 4.200648 18 S 3.590173 4.113744 3.953680 4.383087 4.728022 19 O 3.424619 4.428653 3.610916 4.082971 4.762216 16 17 18 19 16 H 0.000000 17 O 3.618746 0.000000 18 S 4.737168 1.657334 0.000000 19 O 5.143318 2.756366 1.449178 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3202368 1.1486682 0.9608566 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.3412663040 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000498 -0.000110 0.000226 Rot= 1.000000 -0.000071 0.000042 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) = -0.262033910910E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.30D-02 Max=9.09D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.49D-03 Max=5.29D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.12D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.30D-04 Max=2.49D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.07D-05 Max=4.07D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.59D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.26D-06 Max=3.57D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.30D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.40D-07 Max=2.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=6.63D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.30D-08 Max=1.01D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.10D-09 Max=3.08D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000453573 -0.002222793 -0.001412544 2 6 -0.007736703 -0.001532803 -0.009328739 3 6 -0.001782744 -0.000966987 -0.002098731 4 6 -0.000657416 -0.000652641 -0.000976194 5 6 -0.003163951 -0.001472610 -0.003237708 6 6 0.001173540 -0.002045764 0.000158231 7 1 0.000787683 -0.000723971 0.000214632 8 1 -0.000604915 -0.000173099 -0.000646104 9 1 0.000011649 -0.000024752 -0.000052595 10 1 0.001029028 -0.000509501 0.000352025 11 6 0.000377223 0.001055609 0.002690489 12 6 0.001799295 0.001631356 0.001186953 13 1 -0.000209036 0.000031581 0.000001173 14 1 0.000437748 0.000296657 0.000771213 15 1 0.000472748 0.000355831 0.000298151 16 1 -0.000019493 0.000132241 0.000010073 17 8 0.002382193 0.000874250 -0.006122878 18 16 -0.000482061 0.003770170 0.020685054 19 8 0.006638786 0.002177226 -0.002492501 ------------------------------------------------------------------- Cartesian Forces: Max 0.020685054 RMS 0.003643917 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 = 0.000002934 at pt 28 Maximum DWI gradient std dev = 0.007040298 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 = 0.30415 NET REACTION COORDINATE UP TO THIS POINT = 3.35259 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169052 1.298390 1.580524 2 6 0 -0.395930 -0.136210 1.262529 3 6 0 0.815777 -0.816114 0.685707 4 6 0 1.461562 -0.016814 -0.384859 5 6 0 0.726781 1.290102 -0.649954 6 6 0 0.420084 2.035849 0.624160 7 1 0 -0.503499 1.680050 2.538564 8 1 0 -0.873964 -0.707150 2.074219 9 1 0 1.169247 1.911280 -1.452824 10 1 0 0.634392 3.092729 0.679431 11 6 0 1.170937 -2.066068 0.999979 12 6 0 2.473369 -0.430359 -1.149539 13 1 0 0.666275 -2.661388 1.746579 14 1 0 1.987162 -2.590412 0.523264 15 1 0 2.961059 -1.388335 -1.023236 16 1 0 2.888793 0.152503 -1.959463 17 8 0 -0.566112 0.894277 -1.200091 18 16 0 -1.547112 -0.113112 -0.296472 19 8 0 -1.783216 -1.505358 -0.631413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486832 0.000000 3 C 2.498342 1.504403 0.000000 4 C 2.872523 2.485643 1.483924 0.000000 5 C 2.403667 2.636747 2.495607 1.522566 0.000000 6 C 1.343711 2.406498 2.879940 2.513209 1.507835 7 H 1.084141 2.222304 3.377041 3.909887 3.439810 8 H 2.182390 1.101512 2.189764 3.460970 3.737983 9 H 3.371628 3.743680 3.483811 2.223408 1.107357 10 H 2.162671 3.439130 3.913054 3.389126 2.241710 11 C 3.667721 2.499672 1.336896 2.490318 3.766090 12 C 4.174231 3.759983 2.502908 1.333982 2.502027 13 H 4.050331 2.781925 2.133737 3.488450 4.621829 14 H 4.570540 3.499821 2.132291 2.779272 4.245397 15 H 4.878079 4.249932 2.801814 2.130044 3.507901 16 H 4.816116 4.610205 3.497504 2.131908 2.771866 17 O 2.837742 2.674951 2.896773 2.367731 1.459761 18 S 2.722957 1.938102 2.653702 3.011512 2.695282 19 O 3.919080 2.717746 2.994099 3.578426 3.756997 6 7 8 9 10 6 C 0.000000 7 H 2.155120 0.000000 8 H 3.361737 2.459997 0.000000 9 H 2.211476 4.333904 4.844680 0.000000 10 H 1.079805 2.597467 4.319682 2.495676 0.000000 11 C 4.186973 4.382281 2.679976 4.672852 5.196520 12 C 3.666628 5.188224 4.655520 2.697404 4.374827 13 H 4.835749 4.565490 2.509727 5.603433 5.852322 14 H 4.885509 5.338696 3.760077 4.983889 5.844011 15 H 4.571160 5.839912 4.976510 3.779233 5.328451 16 H 4.039383 5.837233 5.582825 2.511338 4.548737 17 O 2.367205 3.820851 3.657930 2.027225 3.131614 18 S 3.055398 3.513117 2.534993 3.579654 3.998595 19 O 4.355587 4.672607 2.963835 4.589681 5.357755 11 12 13 14 15 11 C 0.000000 12 C 2.998717 0.000000 13 H 1.080047 4.078061 0.000000 14 H 1.080933 2.774978 1.801743 0.000000 15 H 2.785185 1.082365 3.815570 2.187494 0.000000 16 H 4.078159 1.080871 5.156773 3.807947 1.804418 17 O 4.076922 3.315971 4.779581 4.651045 4.205061 18 S 3.589236 4.122213 3.945485 4.393185 4.741096 19 O 3.420944 4.420701 3.604339 4.089789 4.761866 16 17 18 19 16 H 0.000000 17 O 3.614311 0.000000 18 S 4.744823 1.671442 0.000000 19 O 5.132240 2.750088 1.451303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3248786 1.1502610 0.9630366 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.5370092044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000523 -0.000096 0.000305 Rot= 1.000000 -0.000051 0.000065 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) = -0.279178323154E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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=1.29D-02 Max=9.06D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=5.74D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.34D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.13D-05 Max=3.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.58D-05 Max=1.42D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.14D-06 Max=3.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.16D-07 Max=2.09D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=6.26D-08 Max=4.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.23D-08 Max=9.38D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.81D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033615 -0.002206407 -0.001147715 2 6 -0.004549027 -0.001416935 -0.005246290 3 6 -0.001558969 -0.000923370 -0.001962159 4 6 -0.000614497 -0.000555251 -0.001056988 5 6 -0.001938559 -0.001049881 -0.002501436 6 6 0.001359955 -0.002133585 -0.000092457 7 1 0.000489398 -0.000509101 0.000069301 8 1 -0.000332099 -0.000172232 -0.000348086 9 1 -0.000032641 -0.000026538 -0.000086387 10 1 0.000701553 -0.000441996 0.000254028 11 6 0.000427277 0.001044639 0.002585493 12 6 0.001782930 0.001497073 0.001192680 13 1 -0.000139042 0.000081484 0.000073465 14 1 0.000323696 0.000255946 0.000694163 15 1 0.000365608 0.000285092 0.000238831 16 1 0.000082811 0.000152158 0.000084318 17 8 0.000504944 -0.000393341 -0.004777740 18 16 -0.003028590 0.004095625 0.014810098 19 8 0.006188865 0.002416620 -0.002783120 ------------------------------------------------------------------- Cartesian Forces: Max 0.014810098 RMS 0.002716438 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 = 0.000001967 at pt 33 Maximum DWI gradient std dev = 0.008022699 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 = 0.30384 NET REACTION COORDINATE UP TO THIS POINT = 3.65643 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.168220 1.291871 1.577406 2 6 0 -0.406828 -0.140677 1.250508 3 6 0 0.811431 -0.818791 0.679990 4 6 0 1.459526 -0.018670 -0.388344 5 6 0 0.721303 1.286597 -0.657235 6 6 0 0.424217 2.028790 0.623487 7 1 0 -0.489331 1.666243 2.542473 8 1 0 -0.882070 -0.712862 2.064894 9 1 0 1.166789 1.909890 -1.457095 10 1 0 0.656900 3.081255 0.687027 11 6 0 1.172497 -2.063001 1.008113 12 6 0 2.479172 -0.425764 -1.145724 13 1 0 0.662372 -2.657669 1.751558 14 1 0 1.999514 -2.583667 0.546051 15 1 0 2.974124 -1.379256 -1.014756 16 1 0 2.893585 0.158630 -1.955162 17 8 0 -0.566379 0.892519 -1.209701 18 16 0 -1.551758 -0.107978 -0.281599 19 8 0 -1.769140 -1.499616 -0.638689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488619 0.000000 3 C 2.493985 1.506480 0.000000 4 C 2.869015 2.486764 1.483765 0.000000 5 C 2.405182 2.636147 2.495786 1.523482 0.000000 6 C 1.343128 2.406320 2.874342 2.507540 1.509755 7 H 1.083799 2.222822 3.366929 3.902136 3.442078 8 H 2.183158 1.102940 2.190234 3.461697 3.738800 9 H 3.372298 3.743288 3.484122 2.224245 1.107577 10 H 2.162288 3.439458 3.903112 3.377894 2.243209 11 C 3.657428 2.499671 1.336448 2.492341 3.767859 12 C 4.168260 3.761941 2.503810 1.333802 2.502180 13 H 4.039688 2.780196 2.133530 3.489835 4.622011 14 H 4.558789 3.500706 2.131730 2.782785 4.249784 15 H 4.871196 4.253978 2.804198 2.130163 3.508531 16 H 4.810189 4.610708 3.497820 2.131403 2.770511 17 O 2.843585 2.673121 2.897908 2.368371 1.455555 18 S 2.707334 1.912926 2.648503 3.014498 2.693093 19 O 3.907227 2.696605 2.976875 3.560921 3.737062 6 7 8 9 10 6 C 0.000000 7 H 2.156042 0.000000 8 H 3.361651 2.458142 0.000000 9 H 2.212322 4.335740 4.845725 0.000000 10 H 1.079751 2.599766 4.319984 2.495865 0.000000 11 C 4.177393 4.361558 2.675987 4.675590 5.179991 12 C 3.657565 5.176031 4.657085 2.697143 4.356471 13 H 4.826195 4.544027 2.503149 5.604684 5.836823 14 H 4.874661 5.314300 3.756371 4.989798 5.823558 15 H 4.560772 5.824471 4.979815 3.778969 5.306765 16 H 4.030472 5.826297 5.583540 2.509344 4.530526 17 O 2.373387 3.831892 3.660585 2.024875 3.143971 18 S 3.047857 3.500285 2.514040 3.583863 3.998451 19 O 4.342068 4.666944 2.952158 4.573204 5.350474 11 12 13 14 15 11 C 0.000000 12 C 3.004489 0.000000 13 H 1.080078 4.083675 0.000000 14 H 1.080995 2.783652 1.801852 0.000000 15 H 2.793808 1.082255 3.825053 2.199225 0.000000 16 H 4.083967 1.080946 5.162327 3.817804 1.804423 17 O 4.083808 3.319238 4.783588 4.663726 4.211190 18 S 3.592637 4.134743 3.941703 4.407445 4.757864 19 O 3.417980 4.411168 3.600919 4.096527 4.759671 16 17 18 19 16 H 0.000000 17 O 3.614644 0.000000 18 S 4.757411 1.683253 0.000000 19 O 5.120926 2.737700 1.453074 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3296799 1.1504141 0.9652294 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.7074001603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000563 -0.000070 0.000399 Rot= 1.000000 -0.000011 0.000078 -0.000007 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) = -0.291716386340E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-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=1.28D-02 Max=8.90D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.41D-03 Max=6.18D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.04D-03 Max=8.43D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.28D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.17D-05 Max=3.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.56D-05 Max=1.48D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=3.56D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.18D-06 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 26 RMS=5.98D-08 Max=4.18D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.17D-08 Max=8.83D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.69D-09 Max=2.54D-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 0.000434504 -0.001769723 -0.000666546 2 6 -0.002225928 -0.001173090 -0.002300028 3 6 -0.001063259 -0.000865394 -0.001507063 4 6 -0.000558704 -0.000628812 -0.001084848 5 6 -0.001457320 -0.001040872 -0.001958609 6 6 0.001176795 -0.001972731 -0.000343665 7 1 0.000309697 -0.000296240 0.000016584 8 1 -0.000124080 -0.000140065 -0.000136110 9 1 -0.000082734 -0.000052185 -0.000113183 10 1 0.000441532 -0.000348986 0.000124337 11 6 0.000558460 0.000881634 0.002302117 12 6 0.001702293 0.001296597 0.001174707 13 1 -0.000044615 0.000112413 0.000148686 14 1 0.000200748 0.000181198 0.000538954 15 1 0.000287867 0.000226046 0.000200528 16 1 0.000145920 0.000154212 0.000132371 17 8 -0.000626935 -0.000912574 -0.003091193 18 16 -0.004314618 0.003851781 0.009586097 19 8 0.005240375 0.002496794 -0.003023136 ------------------------------------------------------------------- Cartesian Forces: Max 0.009586097 RMS 0.001992960 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 = 0.000000999 at pt 33 Maximum DWI gradient std dev = 0.008720261 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 = 0.30335 NET REACTION COORDINATE UP TO THIS POINT = 3.95977 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.165308 1.285335 1.575346 2 6 0 -0.413528 -0.145222 1.244029 3 6 0 0.807704 -0.821968 0.674621 4 6 0 1.456950 -0.021616 -0.392784 5 6 0 0.715418 1.281711 -0.664841 6 6 0 0.428624 2.020658 0.621559 7 1 0 -0.475911 1.656128 2.545005 8 1 0 -0.885315 -0.718575 2.060757 9 1 0 1.161480 1.906362 -1.463562 10 1 0 0.675491 3.069498 0.690765 11 6 0 1.175247 -2.059879 1.017598 12 6 0 2.486519 -0.420628 -1.140756 13 1 0 0.662187 -2.651793 1.761269 14 1 0 2.010366 -2.578437 0.568090 15 1 0 2.988623 -1.369582 -1.004839 16 1 0 2.901901 0.166374 -1.947872 17 8 0 -0.569730 0.889540 -1.217404 18 16 0 -1.558897 -0.101926 -0.268904 19 8 0 -1.754001 -1.492095 -0.649098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489255 0.000000 3 C 2.489736 1.507852 0.000000 4 C 2.865900 2.488599 1.483724 0.000000 5 C 2.407100 2.637127 2.495624 1.523990 0.000000 6 C 1.342820 2.405769 2.868281 2.501446 1.510999 7 H 1.083605 2.222902 3.359608 3.896330 3.444208 8 H 2.183962 1.103794 2.190520 3.462922 3.740639 9 H 3.373574 3.744422 3.484360 2.225077 1.107753 10 H 2.161634 3.438966 3.893744 3.367454 2.243980 11 C 3.646728 2.498277 1.336093 2.494604 3.769385 12 C 4.161695 3.764747 2.505012 1.333673 2.502250 13 H 4.027443 2.776256 2.133129 3.491336 4.621829 14 H 4.547181 3.500385 2.131415 2.786912 4.254145 15 H 4.863457 4.258062 2.806577 2.130174 3.508905 16 H 4.803427 4.612743 3.498564 2.131085 2.769631 17 O 2.849502 2.674655 2.899369 2.370155 1.452834 18 S 2.695894 1.898081 2.647546 3.019459 2.691417 19 O 3.896950 2.682324 2.960344 3.540934 3.713795 6 7 8 9 10 6 C 0.000000 7 H 2.156551 0.000000 8 H 3.361715 2.457910 0.000000 9 H 2.213113 4.337313 4.847731 0.000000 10 H 1.079721 2.600298 4.320010 2.496036 0.000000 11 C 4.167142 4.343731 2.670805 4.678398 5.164017 12 C 3.646994 5.164663 4.659155 2.697186 4.337657 13 H 4.815111 4.524123 2.494351 5.605855 5.820595 14 H 4.863789 5.293516 3.751282 4.996162 5.804835 15 H 4.548900 5.810276 4.982879 3.778979 5.284986 16 H 4.019633 5.815061 5.585271 2.508223 4.510814 17 O 2.378638 3.840857 3.664965 2.022773 3.153395 18 S 3.041140 3.490230 2.502257 3.586208 3.996422 19 O 4.326413 4.663380 2.948943 4.551142 5.339082 11 12 13 14 15 11 C 0.000000 12 C 3.010825 0.000000 13 H 1.080112 4.089992 0.000000 14 H 1.080918 2.793387 1.801846 0.000000 15 H 2.802693 1.082171 3.835065 2.211881 0.000000 16 H 4.090421 1.080995 5.168764 3.828692 1.804437 17 O 4.091363 3.326120 4.788649 4.676724 4.220271 18 S 3.600585 4.150553 3.944191 4.424173 4.777917 19 O 3.417711 4.401338 3.604544 4.102700 4.757525 16 17 18 19 16 H 0.000000 17 O 3.620604 0.000000 18 S 4.773850 1.691482 0.000000 19 O 5.110260 2.719863 1.454366 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3342708 1.1490162 0.9671757 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8377139120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000610 -0.000035 0.000463 Rot= 1.000000 0.000042 0.000076 -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) = -0.301013842421E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.64D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.36D-03 Max=6.53D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.60D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.29D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.24D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.54D-05 Max=1.50D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=3.35D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.13D-06 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.83D-07 Max=1.82D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 25 RMS=5.75D-08 Max=4.42D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.10D-08 Max=8.44D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-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 0.000797081 -0.001225919 -0.000273030 2 6 -0.000963368 -0.000835368 -0.000817877 3 6 -0.000603636 -0.000788599 -0.000940248 4 6 -0.000478150 -0.000750612 -0.000990143 5 6 -0.001217918 -0.001098455 -0.001507740 6 6 0.000865422 -0.001597492 -0.000530569 7 1 0.000239317 -0.000154207 0.000011728 8 1 -0.000025143 -0.000090342 -0.000036328 9 1 -0.000103748 -0.000080645 -0.000119733 10 1 0.000263346 -0.000241084 0.000015517 11 6 0.000684081 0.000666727 0.001928883 12 6 0.001517310 0.001052900 0.001156026 13 1 0.000040006 0.000115936 0.000192664 14 1 0.000124316 0.000105839 0.000363013 15 1 0.000238682 0.000187802 0.000182608 16 1 0.000152820 0.000134831 0.000147902 17 8 -0.001328231 -0.000829852 -0.001665384 18 16 -0.004170254 0.003035871 0.005989174 19 8 0.003968067 0.002392669 -0.003106461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005989174 RMS 0.001484133 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 = 0.000000398 at pt 27 Maximum DWI gradient std dev = 0.008812882 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 = 0.30355 NET REACTION COORDINATE UP TO THIS POINT = 4.26333 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160068 1.279613 1.574270 2 6 0 -0.417124 -0.149222 1.241143 3 6 0 0.804940 -0.825582 0.670530 4 6 0 1.453862 -0.025833 -0.397592 5 6 0 0.708956 1.275399 -0.672512 6 6 0 0.432824 2.012597 0.618242 7 1 0 -0.460936 1.649245 2.547309 8 1 0 -0.885742 -0.723037 2.059916 9 1 0 1.154162 1.900221 -1.471809 10 1 0 0.689995 3.058784 0.689835 11 6 0 1.179467 -2.057066 1.027817 12 6 0 2.494894 -0.415401 -1.134473 13 1 0 0.666774 -2.644757 1.775124 14 1 0 2.019632 -2.574818 0.587126 15 1 0 3.004823 -1.359256 -0.992749 16 1 0 2.912056 0.174711 -1.938438 17 8 0 -0.576204 0.886821 -1.222401 18 16 0 -1.566985 -0.096063 -0.258349 19 8 0 -1.739860 -1.483245 -0.662632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489504 0.000000 3 C 2.485927 1.508809 0.000000 4 C 2.863075 2.490234 1.483773 0.000000 5 C 2.408994 2.638120 2.495415 1.524359 0.000000 6 C 1.342674 2.404969 2.862947 2.495924 1.511872 7 H 1.083492 2.223167 3.354029 3.891630 3.446108 8 H 2.184735 1.104199 2.190734 3.463984 3.742055 9 H 3.375048 3.745566 3.484476 2.225634 1.107920 10 H 2.161083 3.438162 3.886114 3.358698 2.244284 11 C 3.636811 2.496895 1.335843 2.496596 3.770653 12 C 4.154417 3.767526 2.506437 1.333605 2.502356 13 H 4.015556 2.772664 2.132748 3.492701 4.621723 14 H 4.536759 3.499862 2.131257 2.790536 4.257785 15 H 4.854869 4.261945 2.809054 2.130190 3.509268 16 H 4.795610 4.614988 3.499606 2.130905 2.769067 17 O 2.854615 2.677264 2.902253 2.373692 1.450865 18 S 2.688939 1.890365 2.649725 3.024869 2.689302 19 O 3.890098 2.674623 2.947177 3.520533 3.688755 6 7 8 9 10 6 C 0.000000 7 H 2.156880 0.000000 8 H 3.361656 2.458808 0.000000 9 H 2.213881 4.338761 4.849307 0.000000 10 H 1.079708 2.600318 4.319982 2.496081 0.000000 11 C 4.157810 4.328570 2.666449 4.680693 5.150315 12 C 3.635838 5.153175 4.661272 2.696935 4.319226 13 H 4.804586 4.506268 2.486849 5.606865 5.805925 14 H 4.854205 5.276196 3.746919 5.001422 5.789296 15 H 4.536503 5.796083 4.985983 3.778708 5.263895 16 H 4.007622 5.802866 5.587134 2.507054 4.490351 17 O 2.381906 3.847765 3.668932 2.020731 3.158691 18 S 3.035472 3.484417 2.496305 3.586402 3.993253 19 O 4.310696 4.663889 2.952914 4.525259 5.325729 11 12 13 14 15 11 C 0.000000 12 C 3.016771 0.000000 13 H 1.080140 4.096072 0.000000 14 H 1.080811 2.802295 1.801792 0.000000 15 H 2.810969 1.082117 3.844490 2.223554 0.000000 16 H 4.096506 1.081026 5.175059 3.838594 1.804436 17 O 4.100285 3.336938 4.796060 4.689957 4.233362 18 S 3.611475 4.167544 3.952281 4.441044 4.799627 19 O 3.421894 4.392728 3.617133 4.109405 4.757768 16 17 18 19 16 H 0.000000 17 O 3.631497 0.000000 18 S 4.791433 1.696203 0.000000 19 O 5.100669 2.699008 1.455199 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3384920 1.1464678 0.9686430 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9251714300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000662 -0.000002 0.000486 Rot= 1.000000 0.000090 0.000065 -0.000054 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) = -0.308119231070E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.60D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.32D-03 Max=6.75D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.03D-03 Max=8.71D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.43D-05 Max=4.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.52D-05 Max=1.49D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.75D-06 Max=3.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.74D-07 Max=1.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 24 RMS=5.82D-08 Max=4.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=8.23D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.39D-09 Max=1.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000956001 -0.000794380 -0.000117645 2 6 -0.000386543 -0.000547368 -0.000256949 3 6 -0.000313755 -0.000693842 -0.000490983 4 6 -0.000392772 -0.000773099 -0.000804653 5 6 -0.001018901 -0.001031279 -0.001165806 6 6 0.000631742 -0.001165979 -0.000610165 7 1 0.000213117 -0.000084617 0.000007445 8 1 0.000005404 -0.000047535 0.000000746 9 1 -0.000098106 -0.000094460 -0.000111716 10 1 0.000160717 -0.000153347 -0.000043476 11 6 0.000737676 0.000483321 0.001561276 12 6 0.001229622 0.000808713 0.001133743 13 1 0.000089990 0.000102937 0.000188090 14 1 0.000093100 0.000059121 0.000232145 15 1 0.000194082 0.000164291 0.000174724 16 1 0.000125988 0.000102789 0.000139891 17 8 -0.001608096 -0.000434535 -0.000731424 18 16 -0.003305711 0.001986880 0.003862739 19 8 0.002686443 0.002112388 -0.002967982 ------------------------------------------------------------------- Cartesian Forces: Max 0.003862739 RMS 0.001112490 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 = 0.000000221 at pt 26 Maximum DWI gradient std dev = 0.009951702 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.30406 NET REACTION COORDINATE UP TO THIS POINT = 4.56738 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152898 1.274820 1.573409 2 6 0 -0.418824 -0.152632 1.239978 3 6 0 0.803007 -0.829538 0.667855 4 6 0 1.450284 -0.030907 -0.402229 5 6 0 0.702132 1.268283 -0.680250 6 6 0 0.437038 2.005289 0.613723 7 1 0 -0.443762 1.644337 2.549435 8 1 0 -0.884919 -0.725840 2.060841 9 1 0 1.146013 1.891956 -1.481394 10 1 0 0.701889 3.049546 0.685324 11 6 0 1.185135 -2.054574 1.038407 12 6 0 2.503590 -0.410391 -1.126761 13 1 0 0.675415 -2.637523 1.791445 14 1 0 2.028472 -2.571929 0.603509 15 1 0 3.022142 -1.348399 -0.977914 16 1 0 2.922590 0.182598 -1.927674 17 8 0 -0.585186 0.885598 -1.224879 18 16 0 -1.574862 -0.091277 -0.249279 19 8 0 -1.728146 -1.473698 -0.678791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489803 0.000000 3 C 2.482359 1.509437 0.000000 4 C 2.859765 2.491030 1.483867 0.000000 5 C 2.410414 2.638716 2.495680 1.524769 0.000000 6 C 1.342611 2.404437 2.858865 2.490967 1.512554 7 H 1.083408 2.223600 3.348856 3.886666 3.447514 8 H 2.185426 1.104367 2.190949 3.464508 3.742838 9 H 3.376365 3.746321 3.484746 2.225888 1.108075 10 H 2.160789 3.437672 3.880441 3.351426 2.244480 11 C 3.627867 2.496137 1.335681 2.498193 3.772063 12 C 4.145815 3.769403 2.507651 1.333570 2.502513 13 H 4.005006 2.770588 2.132497 3.493863 4.622263 14 H 4.527312 3.499621 2.131157 2.793315 4.260803 15 H 4.844729 4.264874 2.811108 2.130243 3.509712 16 H 4.786351 4.616433 3.500546 2.130786 2.768612 17 O 2.858108 2.679761 2.907097 2.379048 1.449226 18 S 2.685217 1.886286 2.653380 3.029611 2.686790 19 O 3.886922 2.672305 2.938560 3.501507 3.663975 6 7 8 9 10 6 C 0.000000 7 H 2.157099 0.000000 8 H 3.361664 2.459894 0.000000 9 H 2.214724 4.340078 4.850254 0.000000 10 H 1.079697 2.600393 4.320133 2.496382 0.000000 11 C 4.149999 4.314910 2.663837 4.682524 5.139089 12 C 3.624284 5.140351 4.662864 2.696217 4.301272 13 H 4.795785 4.490148 2.482287 5.607952 5.793700 14 H 4.845997 5.260747 3.744289 5.005180 5.776460 15 H 4.523637 5.780237 4.988660 3.777996 5.243267 16 H 3.994856 5.789086 5.588437 2.505454 4.469749 17 O 2.383088 3.852419 3.671856 2.018814 3.160397 18 S 3.031188 3.482031 2.493059 3.585314 3.990219 19 O 4.296739 4.668321 2.962415 4.498065 5.312778 11 12 13 14 15 11 C 0.000000 12 C 3.021525 0.000000 13 H 1.080144 4.101008 0.000000 14 H 1.080745 2.809238 1.801737 0.000000 15 H 2.817593 1.082086 3.852053 2.232780 0.000000 16 H 4.101381 1.081045 5.180224 3.846265 1.804413 17 O 4.111096 3.351083 4.806216 4.704116 4.250241 18 S 3.623570 4.183967 3.963795 4.457005 4.821173 19 O 3.431238 4.386216 3.637810 4.118566 4.761346 16 17 18 19 16 H 0.000000 17 O 3.645905 0.000000 18 S 4.808231 1.698687 0.000000 19 O 5.092384 2.677843 1.455701 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3423719 1.1432472 0.9695198 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9745983218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000715 0.000019 0.000493 Rot= 1.000000 0.000126 0.000054 -0.000066 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) = -0.313600679561E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.71D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.28D-03 Max=6.84D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.70D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.60D-05 Max=4.41D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.50D-05 Max=1.46D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.66D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.68D-07 Max=1.79D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.74D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.00D-08 Max=8.02D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.27D-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 0.000922496 -0.000506869 -0.000113471 2 6 -0.000131346 -0.000361178 -0.000075206 3 6 -0.000147369 -0.000582696 -0.000217561 4 6 -0.000303339 -0.000680586 -0.000609308 5 6 -0.000806504 -0.000845888 -0.000901769 6 6 0.000508300 -0.000803541 -0.000584117 7 1 0.000184033 -0.000052464 -0.000004787 8 1 0.000012779 -0.000020448 0.000012994 9 1 -0.000081348 -0.000090880 -0.000095909 10 1 0.000107791 -0.000098424 -0.000060488 11 6 0.000713659 0.000363632 0.001229115 12 6 0.000906729 0.000590545 0.001063430 13 1 0.000105343 0.000086251 0.000153760 14 1 0.000078424 0.000039693 0.000154834 15 1 0.000142315 0.000144706 0.000162752 16 1 0.000094069 0.000069888 0.000120224 17 8 -0.001551376 -0.000037740 -0.000201282 18 16 -0.002374421 0.001052153 0.002574231 19 8 0.001619768 0.001733845 -0.002607442 ------------------------------------------------------------------- Cartesian Forces: Max 0.002607442 RMS 0.000827093 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 = 0.000000154 at pt 25 Maximum DWI gradient std dev = 0.012708001 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 = 0.30438 NET REACTION COORDINATE UP TO THIS POINT = 4.87177 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144507 1.270730 1.572133 2 6 0 -0.419415 -0.155695 1.239461 3 6 0 0.801733 -0.833658 0.666267 4 6 0 1.446344 -0.036291 -0.406514 5 6 0 0.695285 1.261018 -0.688066 6 6 0 0.441744 1.998813 0.608417 7 1 0 -0.425268 1.640525 2.550929 8 1 0 -0.883462 -0.727272 2.062701 9 1 0 1.137736 1.882428 -1.491934 10 1 0 0.712968 3.041482 0.678881 11 6 0 1.192130 -2.052137 1.049256 12 6 0 2.512145 -0.405750 -1.117770 13 1 0 0.686924 -2.630367 1.808910 14 1 0 2.037944 -2.568885 0.618540 15 1 0 3.039588 -1.337378 -0.960431 16 1 0 2.933029 0.189437 -1.916073 17 8 0 -0.595843 0.886318 -1.225283 18 16 0 -1.582137 -0.087915 -0.241232 19 8 0 -1.719461 -1.463970 -0.696782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490280 0.000000 3 C 2.478792 1.509764 0.000000 4 C 2.855548 2.490893 1.483974 0.000000 5 C 2.411192 2.639128 2.496642 1.525245 0.000000 6 C 1.342589 2.404520 2.855842 2.486152 1.513107 7 H 1.083336 2.224048 3.343511 3.880865 3.448297 8 H 2.186029 1.104429 2.191170 3.464458 3.743322 9 H 3.377400 3.746890 3.485378 2.225951 1.108204 10 H 2.160723 3.437802 3.876177 3.344938 2.244751 11 C 3.619591 2.495946 1.335582 2.499505 3.773876 12 C 4.135693 3.770027 2.508267 1.333535 2.502746 13 H 3.995735 2.769884 2.132364 3.494861 4.623618 14 H 4.518304 3.499663 2.131081 2.795489 4.263580 15 H 4.832656 4.266216 2.812095 2.130276 3.510214 16 H 4.775772 4.616859 3.501090 2.130717 2.768354 17 O 2.859547 2.681768 2.913674 2.385815 1.447762 18 S 2.683466 1.883870 2.657540 3.033427 2.684387 19 O 3.886778 2.674087 2.934555 3.484946 3.640967 6 7 8 9 10 6 C 0.000000 7 H 2.157182 0.000000 8 H 3.361941 2.460645 0.000000 9 H 2.215722 4.341226 4.850897 0.000000 10 H 1.079669 2.600543 4.320538 2.497253 0.000000 11 C 4.143381 4.301947 2.662784 4.684165 5.129496 12 C 3.612229 5.125913 4.663573 2.695321 4.283503 13 H 4.788591 4.475275 2.480382 5.609289 5.783383 14 H 4.838576 5.246015 3.743227 5.007860 5.765017 15 H 4.510016 5.762185 4.990178 3.777126 5.222539 16 H 3.981632 5.773900 5.588971 2.503835 4.449339 17 O 2.382580 3.854569 3.673858 2.017086 3.159677 18 S 3.028602 3.481669 2.490990 3.583883 3.988388 19 O 4.285466 4.675517 2.975964 4.471490 5.301722 11 12 13 14 15 11 C 0.000000 12 C 3.024737 0.000000 13 H 1.080119 4.104365 0.000000 14 H 1.080716 2.814035 1.801670 0.000000 15 H 2.821847 1.082073 3.856955 2.238984 0.000000 16 H 4.104699 1.081054 5.183800 3.851464 1.804375 17 O 4.123698 3.367578 4.818598 4.719633 4.269815 18 S 3.635943 4.199104 3.976906 4.472069 4.841357 19 O 3.445570 4.382186 3.664650 4.131464 4.768027 16 17 18 19 16 H 0.000000 17 O 3.662755 0.000000 18 S 4.823768 1.700077 0.000000 19 O 5.085872 2.658136 1.455991 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3460329 1.1396148 0.9697792 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9918257849 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000763 0.000033 0.000501 Rot= 1.000000 0.000152 0.000050 -0.000071 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) = -0.317750959973E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.81D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.24D-03 Max=6.82D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.55D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.27D-04 Max=2.18D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.77D-05 Max=4.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.49D-05 Max=1.41D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.60D-06 Max=2.90D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.03D-06 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=2.65D-07 Max=1.83D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 22 RMS=5.65D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=7.68D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000757612 -0.000325783 -0.000136229 2 6 -0.000027076 -0.000244494 -0.000032974 3 6 -0.000048414 -0.000461003 -0.000077882 4 6 -0.000197903 -0.000534899 -0.000449361 5 6 -0.000589589 -0.000622173 -0.000667580 6 6 0.000433620 -0.000539477 -0.000479929 7 1 0.000143252 -0.000035967 -0.000016085 8 1 0.000013072 -0.000006665 0.000013196 9 1 -0.000063307 -0.000076231 -0.000074568 10 1 0.000079389 -0.000066582 -0.000053910 11 6 0.000627698 0.000303094 0.000929120 12 6 0.000611409 0.000407702 0.000911121 13 1 0.000098123 0.000071671 0.000112354 14 1 0.000065926 0.000033554 0.000108389 15 1 0.000089470 0.000123317 0.000138269 16 1 0.000067037 0.000042916 0.000095735 17 8 -0.001284651 0.000199730 0.000070802 18 16 -0.001618355 0.000396851 0.001679203 19 8 0.000842688 0.001334441 -0.002069670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069670 RMS 0.000597323 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 = 0.000000113 at pt 24 Maximum DWI gradient std dev = 0.017035458 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 = 0.30462 NET REACTION COORDINATE UP TO THIS POINT = 5.17638 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135592 1.267003 1.570251 2 6 0 -0.419448 -0.158660 1.238948 3 6 0 0.801005 -0.837746 0.665329 4 6 0 1.442294 -0.041675 -0.410554 5 6 0 0.688706 1.253938 -0.695837 6 6 0 0.447286 1.992887 0.602834 7 1 0 -0.406616 1.637176 2.551575 8 1 0 -0.881710 -0.727929 2.064812 9 1 0 1.129585 1.872361 -1.502999 10 1 0 0.724576 3.034001 0.671923 11 6 0 1.200447 -2.049329 1.060477 12 6 0 2.520437 -0.401504 -1.107936 13 1 0 0.700600 -2.622961 1.827074 14 1 0 2.048771 -2.564985 0.633426 15 1 0 3.056500 -1.326534 -0.941069 16 1 0 2.943433 0.195165 -1.904007 17 8 0 -0.607409 0.888781 -1.224012 18 16 0 -1.588904 -0.085861 -0.234064 19 8 0 -1.713897 -1.454346 -0.715727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490922 0.000000 3 C 2.475089 1.509868 0.000000 4 C 2.850605 2.490105 1.484083 0.000000 5 C 2.411388 2.639475 2.498104 1.525744 0.000000 6 C 1.342591 2.405208 2.853332 2.481217 1.513564 7 H 1.083273 2.224451 3.337890 3.874431 3.448520 8 H 2.186558 1.104448 2.191379 3.464011 3.743686 9 H 3.378165 3.747375 3.486301 2.225929 1.108301 10 H 2.160825 3.438516 3.872506 3.338661 2.245145 11 C 3.611499 2.496105 1.335526 2.500620 3.775989 12 C 4.124450 3.769583 2.508230 1.333496 2.503108 13 H 3.987103 2.770050 2.132305 3.495730 4.625534 14 H 4.509236 3.499880 2.131031 2.797285 4.266250 15 H 4.818985 4.265983 2.811883 2.130251 3.510758 16 H 4.764420 4.616527 3.501198 2.130708 2.768478 17 O 2.858945 2.683027 2.921324 2.393479 1.446452 18 S 2.682892 1.882204 2.661937 3.036654 2.682500 19 O 3.888763 2.678648 2.934663 3.471356 3.620456 6 7 8 9 10 6 C 0.000000 7 H 2.157144 0.000000 8 H 3.362507 2.460970 0.000000 9 H 2.216888 4.342211 4.851401 0.000000 10 H 1.079620 2.600732 4.321159 2.498745 0.000000 11 C 4.137174 4.289096 2.662736 4.685733 5.120319 12 C 3.599694 5.110369 4.663420 2.694626 4.265643 13 H 4.782153 4.460896 2.480195 5.610823 5.773748 14 H 4.831138 5.231288 3.743175 5.009916 5.753574 15 H 4.495575 5.742413 4.990305 3.776466 5.201334 16 H 3.968225 5.757989 5.588859 2.502767 4.429191 17 O 2.380924 3.854280 3.674964 2.015542 3.157645 18 S 3.027815 3.482305 2.489418 3.582599 3.988301 19 O 4.277000 4.684203 2.991925 4.446590 5.293107 11 12 13 14 15 11 C 0.000000 12 C 3.026502 0.000000 13 H 1.080079 4.106210 0.000000 14 H 1.080707 2.816994 1.801589 0.000000 15 H 2.823749 1.082076 3.859224 2.242390 0.000000 16 H 4.106571 1.081050 5.185856 3.854531 1.804328 17 O 4.137599 3.385518 4.832427 4.736440 4.290910 18 S 3.648496 4.213071 3.990864 4.486789 4.859929 19 O 3.464434 4.380855 3.696119 4.148662 4.777426 16 17 18 19 16 H 0.000000 17 O 3.681301 0.000000 18 S 4.838365 1.700958 0.000000 19 O 5.081694 2.640628 1.456150 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3496681 1.1355944 0.9694458 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9823961978 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000807 0.000042 0.000514 Rot= 1.000000 0.000170 0.000049 -0.000074 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) = -0.320720953972E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=8.92D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.21D-03 Max=6.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=8.26D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.29D-04 Max=2.14D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.93D-05 Max=4.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.34D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.59D-06 Max=3.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.64D-07 Max=1.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.56D-08 Max=5.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.62D-09 Max=7.31D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000527198 -0.000212625 -0.000127177 2 6 0.000001643 -0.000164145 -0.000038082 3 6 0.000012112 -0.000345094 -0.000014927 4 6 -0.000080255 -0.000383625 -0.000324755 5 6 -0.000384430 -0.000409077 -0.000441740 6 6 0.000347845 -0.000352024 -0.000333043 7 1 0.000097137 -0.000026756 -0.000020953 8 1 0.000009750 -0.000001912 0.000007093 9 1 -0.000046072 -0.000056258 -0.000049260 10 1 0.000058229 -0.000047127 -0.000037630 11 6 0.000495331 0.000276232 0.000653039 12 6 0.000357263 0.000261373 0.000682291 13 1 0.000079299 0.000060171 0.000072214 14 1 0.000051141 0.000031847 0.000075692 15 1 0.000042169 0.000099760 0.000101119 16 1 0.000043263 0.000023704 0.000068909 17 8 -0.000902546 0.000261691 0.000172084 18 16 -0.001040135 0.000031637 0.000977775 19 8 0.000331058 0.000952228 -0.001422649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422649 RMS 0.000399406 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 = 0.000000082 at pt 24 Maximum DWI gradient std dev = 0.024185113 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 = 0.30478 NET REACTION COORDINATE UP TO THIS POINT = 5.48116 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126731 1.263127 1.567906 2 6 0 -0.419385 -0.161856 1.237927 3 6 0 0.800818 -0.841683 0.664683 4 6 0 1.438422 -0.046989 -0.414555 5 6 0 0.682630 1.247128 -0.703315 6 6 0 0.453738 1.987040 0.597539 7 1 0 -0.388713 1.633500 2.551540 8 1 0 -0.880087 -0.728656 2.066367 9 1 0 1.121727 1.862336 -1.513987 10 1 0 0.737404 3.026431 0.665625 11 6 0 1.210505 -2.045567 1.072575 12 6 0 2.528448 -0.397611 -1.097943 13 1 0 0.716598 -2.614597 1.846354 14 1 0 2.061962 -2.559383 0.649550 15 1 0 3.072572 -1.316076 -0.921136 16 1 0 2.953765 0.200085 -1.891987 17 8 0 -0.619143 0.892499 -1.221515 18 16 0 -1.595436 -0.084684 -0.227897 19 8 0 -1.711640 -1.444881 -0.734782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491680 0.000000 3 C 2.471110 1.509857 0.000000 4 C 2.845393 2.489044 1.484194 0.000000 5 C 2.411175 2.639715 2.499703 1.526218 0.000000 6 C 1.342612 2.406282 2.850726 2.476128 1.513962 7 H 1.083211 2.224820 3.331928 3.867839 3.448353 8 H 2.187055 1.104455 2.191561 3.463399 3.743922 9 H 3.378722 3.747721 3.487306 2.225886 1.108366 10 H 2.161037 3.439602 3.868633 3.332285 2.245643 11 C 3.602917 2.496448 1.335499 2.501563 3.778132 12 C 4.112758 3.768500 2.507739 1.333459 2.503586 13 H 3.978125 2.770664 2.132291 3.496477 4.627622 14 H 4.499482 3.500200 2.131011 2.798793 4.268762 15 H 4.804494 4.264686 2.810825 2.130177 3.511308 16 H 4.752933 4.615788 3.501002 2.130754 2.768988 17 O 2.856694 2.683360 2.929405 2.401540 1.445305 18 S 2.683020 1.880875 2.666792 3.039828 2.681293 19 O 3.891994 2.684708 2.938502 3.461146 3.602836 6 7 8 9 10 6 C 0.000000 7 H 2.157042 0.000000 8 H 3.363265 2.461021 0.000000 9 H 2.218175 4.343075 4.851746 0.000000 10 H 1.079554 2.600974 4.321925 2.500706 0.000000 11 C 4.130408 4.275555 2.663166 4.687205 5.110244 12 C 3.586871 5.094503 4.662678 2.694312 4.247597 13 H 4.775321 4.445821 2.480843 5.612393 5.763310 14 H 4.822763 5.215711 3.743606 5.011640 5.740734 15 H 4.480540 5.721885 4.989364 3.776185 5.179593 16 H 3.954880 5.742104 5.588340 2.502464 4.409293 17 O 2.378665 3.852028 3.675106 2.014138 3.155183 18 S 3.028613 3.483332 2.487985 3.581604 3.989932 19 O 4.271067 4.693237 3.008471 4.424117 5.286926 11 12 13 14 15 11 C 0.000000 12 C 3.027191 0.000000 13 H 1.080034 4.106911 0.000000 14 H 1.080710 2.818616 1.801497 0.000000 15 H 2.823887 1.082086 3.859504 2.243702 0.000000 16 H 4.107376 1.081036 5.186766 3.856084 1.804275 17 O 4.152432 3.403966 4.847241 4.754439 4.312400 18 S 3.661912 4.226266 4.006055 4.502289 4.877213 19 O 3.488022 4.382580 3.731868 4.171158 4.789573 16 17 18 19 16 H 0.000000 17 O 3.700627 0.000000 18 S 4.852372 1.701562 0.000000 19 O 5.080456 2.625605 1.456218 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3534977 1.1309960 0.9685630 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.9490260220 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000853 0.000050 0.000539 Rot= 1.000000 0.000181 0.000050 -0.000081 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) = -0.322588181698E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.02D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.18D-03 Max=6.49D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.87D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.11D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=4.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.29D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.00D-06 Max=1.03D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.93D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.47D-08 Max=5.11D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-09 Max=7.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278898 -0.000136850 -0.000079814 2 6 -0.000000848 -0.000104085 -0.000046822 3 6 0.000053638 -0.000254936 0.000019497 4 6 0.000031545 -0.000242162 -0.000215025 5 6 -0.000201038 -0.000217428 -0.000224630 6 6 0.000219394 -0.000207286 -0.000174688 7 1 0.000052055 -0.000021109 -0.000019645 8 1 0.000004449 -0.000002454 -0.000000480 9 1 -0.000028692 -0.000033843 -0.000022441 10 1 0.000034677 -0.000033180 -0.000019601 11 6 0.000324521 0.000258350 0.000388221 12 6 0.000130801 0.000142676 0.000404684 13 1 0.000054657 0.000050618 0.000033259 14 1 0.000031726 0.000031203 0.000048323 15 1 0.000002250 0.000074243 0.000055769 16 1 0.000019746 0.000010593 0.000040536 17 8 -0.000469757 0.000194153 0.000147580 18 16 -0.000565911 -0.000105297 0.000408871 19 8 0.000027890 0.000596797 -0.000743594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000743594 RMS 0.000221352 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 = 0.000000060 at pt 46 Maximum DWI gradient std dev = 0.039935256 at pt 73 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 = 0.30468 NET REACTION COORDINATE UP TO THIS POINT = 5.78583 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119084 1.257926 1.565706 2 6 0 -0.419742 -0.166214 1.235682 3 6 0 0.801717 -0.845344 0.664354 4 6 0 1.435203 -0.052204 -0.418593 5 6 0 0.677652 1.240843 -0.709613 6 6 0 0.460373 1.980580 0.593756 7 1 0 -0.373418 1.627679 2.551498 8 1 0 -0.879504 -0.731411 2.065758 9 1 0 1.115129 1.853594 -1.523070 10 1 0 0.750589 3.018075 0.662010 11 6 0 1.224413 -2.039512 1.087316 12 6 0 2.535325 -0.394551 -1.089797 13 1 0 0.737207 -2.603794 1.868727 14 1 0 2.080844 -2.549819 0.670079 15 1 0 3.086373 -1.307147 -0.904286 16 1 0 2.962509 0.204028 -1.882151 17 8 0 -0.629382 0.896645 -1.218798 18 16 0 -1.601789 -0.083478 -0.223522 19 8 0 -1.714593 -1.435359 -0.752783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492476 0.000000 3 C 2.466587 1.509832 0.000000 4 C 2.840720 2.488061 1.484301 0.000000 5 C 2.410841 2.639745 2.501070 1.526612 0.000000 6 C 1.342642 2.407363 2.847340 2.471306 1.514328 7 H 1.083139 2.225213 3.325372 3.861937 3.448077 8 H 2.187636 1.104471 2.191670 3.462831 3.743956 9 H 3.379148 3.747822 3.488168 2.225844 1.108406 10 H 2.161278 3.440708 3.863758 3.326110 2.246158 11 C 3.592623 2.496899 1.335518 2.502317 3.780031 12 C 4.102227 3.767282 2.507121 1.333411 2.503997 13 H 3.967107 2.771475 2.132328 3.497091 4.629537 14 H 4.487845 3.500630 2.131064 2.800025 4.271020 15 H 4.791181 4.263102 2.809546 2.130057 3.511707 16 H 4.742851 4.614931 3.500699 2.130803 2.769549 17 O 2.853838 2.682926 2.937487 2.408974 1.444327 18 S 2.683116 1.879722 2.673126 3.043411 2.680664 19 O 3.895488 2.690978 2.947577 3.456301 3.589813 6 7 8 9 10 6 C 0.000000 7 H 2.156966 0.000000 8 H 3.364069 2.461173 0.000000 9 H 2.219410 4.343837 4.851855 0.000000 10 H 1.079481 2.601299 4.322772 2.502695 0.000000 11 C 4.121711 4.259717 2.663634 4.688533 5.097508 12 C 3.575056 5.080279 4.661766 2.694223 4.230855 13 H 4.766411 4.427757 2.481611 5.613859 5.749935 14 H 4.812096 5.197560 3.744087 5.013238 5.724604 15 H 4.466448 5.703140 4.988068 3.776107 5.159140 16 H 3.942960 5.728214 5.587674 2.502563 4.391378 17 O 2.376517 3.849034 3.674431 2.012871 3.153130 18 S 3.029982 3.483919 2.486426 3.580882 3.992178 19 O 4.267586 4.700982 3.022763 4.406572 5.283166 11 12 13 14 15 11 C 0.000000 12 C 3.027245 0.000000 13 H 1.079993 4.106927 0.000000 14 H 1.080728 2.819379 1.801397 0.000000 15 H 2.823072 1.082081 3.858689 2.243646 0.000000 16 H 4.107577 1.081022 5.186995 3.856798 1.804221 17 O 4.168422 3.420409 4.863482 4.774023 4.331565 18 S 3.678557 4.238267 4.024972 4.521409 4.892818 19 O 3.519762 4.388469 3.774769 4.203796 4.805067 16 17 18 19 16 H 0.000000 17 O 3.717720 0.000000 18 S 4.864825 1.701997 0.000000 19 O 5.083144 2.614020 1.456168 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.3576539 1.1251742 0.9671998 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8825089190 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000900 0.000047 0.000589 Rot= 1.000000 0.000182 0.000045 -0.000106 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) = -0.323428988240E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9991 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=9.11D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.16D-03 Max=6.30D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.02D-03 Max=7.48D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.33D-04 Max=2.09D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=4.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.48D-05 Max=1.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.62D-06 Max=3.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.63D-07 Max=1.96D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 23 RMS=5.49D-08 Max=5.09D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.35D-09 Max=6.95D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049382 -0.000065091 -0.000012769 2 6 -0.000001076 -0.000053659 -0.000031266 3 6 0.000095585 -0.000227873 0.000067244 4 6 0.000091239 -0.000109506 -0.000090433 5 6 -0.000049140 -0.000050797 -0.000033332 6 6 0.000051845 -0.000073404 -0.000034726 7 1 0.000012099 -0.000014253 -0.000013259 8 1 -0.000000430 -0.000004401 -0.000004249 9 1 -0.000009876 -0.000010487 0.000000097 10 1 0.000006627 -0.000019071 -0.000004803 11 6 0.000103724 0.000252235 0.000108767 12 6 -0.000051749 0.000031676 0.000110357 13 1 0.000026131 0.000043848 -0.000007546 14 1 0.000000013 0.000034431 0.000021676 15 1 -0.000023555 0.000040369 0.000010150 16 1 -0.000001666 0.000000266 0.000010880 17 8 -0.000065996 0.000058982 0.000045704 18 16 -0.000145879 -0.000099351 0.000005027 19 8 -0.000087277 0.000266085 -0.000147520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266085 RMS 0.000080725 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 = 0.000000067 at pt 15 Maximum DWI gradient std dev = 0.103771206 at pt 149 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 = 0.30109 NET REACTION COORDINATE UP TO THIS POINT = 6.08692 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001285 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.170064 1.276692 1.604914 2 6 0 -0.209560 -0.097174 1.488561 3 6 0 0.824143 -0.802254 0.699004 4 6 0 1.468844 0.003156 -0.371997 5 6 0 0.976022 1.398937 -0.506223 6 6 0 0.446651 2.054285 0.590677 7 1 0 -0.710626 1.784601 2.404382 8 1 0 -0.767658 -0.702392 2.203833 9 1 0 1.260682 1.942693 -1.408454 10 1 0 0.364520 3.135973 0.613548 11 6 0 1.162954 -2.071009 0.973410 12 6 0 2.452628 -0.450016 -1.161668 13 1 0 0.694181 -2.655226 1.751597 14 1 0 1.923697 -2.617142 0.435887 15 1 0 2.867118 -1.445883 -1.086297 16 1 0 2.911487 0.141762 -1.940759 17 8 0 -0.765666 0.806137 -1.205611 18 16 0 -1.575725 -0.125743 -0.427686 19 8 0 -1.838318 -1.513377 -0.615162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379349 0.000000 3 C 2.476114 1.479554 0.000000 4 C 2.866373 2.507744 1.487066 0.000000 5 C 2.405277 2.760998 2.514136 1.486302 0.000000 6 C 1.419037 2.421896 2.883410 2.485709 1.383077 7 H 1.090563 2.151946 3.457695 3.953722 3.386021 8 H 2.152346 1.090585 2.192787 3.483480 3.847129 9 H 3.401614 3.836061 3.488077 2.208932 1.091203 10 H 2.173824 3.398301 3.965878 3.464877 2.155253 11 C 3.658257 2.458700 1.341578 2.491154 3.776875 12 C 4.184975 3.772991 2.497626 1.340439 2.455321 13 H 4.028451 2.725723 2.135029 3.489520 4.649024 14 H 4.573008 3.465422 2.138239 2.779484 4.232558 15 H 4.886666 4.232595 2.788423 2.136611 3.464929 16 H 4.832786 4.643087 3.495213 2.135754 2.717426 17 O 2.911222 2.895476 2.956682 2.516491 1.968256 18 S 2.841509 2.353556 2.736140 3.047805 2.973589 19 O 3.936533 3.013990 3.053101 3.646412 4.051413 6 7 8 9 10 6 C 0.000000 7 H 2.168305 0.000000 8 H 3.417029 2.495717 0.000000 9 H 2.161393 4.295203 4.915206 0.000000 10 H 1.085043 2.487816 4.306260 2.513069 0.000000 11 C 4.204477 4.519261 2.667268 4.668258 5.280119 12 C 3.655979 5.264637 4.664819 2.684529 4.513414 13 H 4.856799 4.702305 2.480937 5.607826 5.911160 14 H 4.901821 5.494540 3.746370 4.963193 5.963298 15 H 4.574066 5.951565 4.958763 3.763890 5.490526 16 H 4.017627 5.890575 5.605920 2.500371 4.687945 17 O 2.500847 3.740651 3.728266 2.332165 3.164616 18 S 3.143182 3.523978 2.812541 3.644934 3.935417 19 O 4.404922 4.611506 3.122618 4.709303 5.289487 11 12 13 14 15 11 C 0.000000 12 C 2.974800 0.000000 13 H 1.080108 4.054899 0.000000 14 H 1.079778 2.743790 1.801181 0.000000 15 H 2.745423 1.081311 3.773302 2.139845 0.000000 16 H 4.055379 1.080618 5.135473 3.773026 1.803522 17 O 4.092148 3.455035 4.780927 4.652529 4.275856 18 S 3.639711 4.107495 4.037330 4.381642 4.681388 19 O 3.441242 4.454394 3.649509 4.059034 4.729445 16 17 18 19 16 H 0.000000 17 O 3.808318 0.000000 18 S 4.742997 1.459371 0.000000 19 O 5.201666 2.622852 1.424650 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2931954 1.0958536 0.9333234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.2220004092 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= -0.009999 0.000689 -0.005711 Rot= 1.000000 -0.000136 -0.000189 -0.000392 Ang= -0.05 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) = 0.917638703493E-02 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0003 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.21D-03 Max=1.05D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.22D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.73D-05 Max=9.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.15D-05 Max=2.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.15D-06 Max=9.04D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.36D-06 Max=2.84D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.96D-07 Max=6.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.53D-07 Max=1.56D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.41D-08 Max=2.32D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.11D-09 Max=5.10D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119781 0.000055258 0.000395954 2 6 0.002212336 -0.000029122 0.002516142 3 6 0.000183513 0.000199355 0.000164118 4 6 0.000424119 0.000421973 0.000262532 5 6 0.004093729 0.001286152 0.001785006 6 6 0.000354337 0.000391356 0.000034101 7 1 -0.000107269 0.000003738 -0.000158738 8 1 0.000141091 -0.000001624 0.000143313 9 1 0.000370274 0.000111061 0.000152941 10 1 -0.000175187 -0.000069338 -0.000054607 11 6 -0.000129151 0.000055276 -0.000194487 12 6 -0.000224315 -0.000201705 -0.000057795 13 1 0.000014892 0.000008569 0.000004879 14 1 -0.000055497 -0.000014614 -0.000063503 15 1 -0.000115275 -0.000046497 -0.000090590 16 1 0.000031700 -0.000006516 0.000037983 17 8 -0.004023755 -0.000939656 -0.002281884 18 16 -0.002269440 -0.001003002 -0.002719872 19 8 -0.000606321 -0.000220664 0.000124506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004093729 RMS 0.001112506 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 = 0.000006812 at pt 18 Maximum DWI gradient std dev = 0.039906328 at pt 21 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 = 0.30501 NET REACTION COORDINATE UP TO THIS POINT = 0.30501 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171063 1.274408 1.607553 2 6 0 -0.196293 -0.094933 1.503619 3 6 0 0.825638 -0.800929 0.699995 4 6 0 1.471136 0.005428 -0.370026 5 6 0 0.999587 1.407982 -0.493624 6 6 0 0.449875 2.055730 0.588535 7 1 0 -0.721001 1.787452 2.397127 8 1 0 -0.758672 -0.702782 2.213386 9 1 0 1.282469 1.948569 -1.397881 10 1 0 0.351680 3.136480 0.610177 11 6 0 1.162290 -2.070940 0.972117 12 6 0 2.451567 -0.451476 -1.162304 13 1 0 0.695025 -2.654918 1.751490 14 1 0 1.919867 -2.618392 0.431170 15 1 0 2.859394 -1.450252 -1.092491 16 1 0 2.913648 0.141063 -1.938910 17 8 0 -0.784398 0.800826 -1.214884 18 16 0 -1.580350 -0.127281 -0.434279 19 8 0 -1.841127 -1.514666 -0.614630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373511 0.000000 3 C 2.474691 1.479387 0.000000 4 C 2.866696 2.510167 1.487220 0.000000 5 C 2.408985 2.770896 2.516798 1.484854 0.000000 6 C 1.426333 2.424925 2.883422 2.483053 1.375802 7 H 1.090446 2.148732 3.460067 3.954517 3.385389 8 H 2.149790 1.090651 2.193177 3.485344 3.856774 9 H 3.405861 3.844651 3.488484 2.206327 1.090843 10 H 2.176082 3.397137 3.966849 3.466622 2.150783 11 C 3.656905 2.456185 1.341758 2.491594 3.778593 12 C 4.186761 3.774312 2.496782 1.340788 2.452134 13 H 4.026217 2.722023 2.135411 3.490075 4.651930 14 H 4.572718 3.463543 2.138405 2.779876 4.232476 15 H 4.888525 4.232482 2.787614 2.137340 3.462228 16 H 4.835009 4.645259 3.494417 2.135564 2.712483 17 O 2.926878 2.922073 2.970622 2.536508 2.017785 18 S 2.849543 2.381618 2.743931 3.055045 3.002770 19 O 3.937784 3.034485 3.057662 3.652616 4.077521 6 7 8 9 10 6 C 0.000000 7 H 2.171158 0.000000 8 H 3.422004 2.497288 0.000000 9 H 2.156513 4.294408 4.923126 0.000000 10 H 1.085417 2.482681 4.306169 2.511932 0.000000 11 C 4.205244 4.523785 2.665089 4.667739 5.282548 12 C 3.654900 5.267593 4.665198 2.680019 4.519363 13 H 4.858268 4.707083 2.477382 5.608540 5.912763 14 H 4.902352 5.500058 3.744386 4.960730 5.967395 15 H 4.574226 5.956458 4.957615 3.759247 5.497801 16 H 4.015483 5.892578 5.607100 2.494100 4.694044 17 O 2.520027 3.744873 3.743599 2.371232 3.174398 18 S 3.151745 3.524420 2.831339 3.665162 3.933924 19 O 4.409538 4.607532 3.135050 4.729095 5.285993 11 12 13 14 15 11 C 0.000000 12 C 2.973324 0.000000 13 H 1.080180 4.053492 0.000000 14 H 1.079931 2.741786 1.801338 0.000000 15 H 2.743725 1.081087 3.771465 2.137477 0.000000 16 H 4.053922 1.080619 5.134087 3.770871 1.803233 17 O 4.101171 3.470229 4.788552 4.659785 4.284805 18 S 3.643875 4.109924 4.042754 4.382482 4.679190 19 O 3.442051 4.456180 3.651132 4.056721 4.725188 16 17 18 19 16 H 0.000000 17 O 3.825577 0.000000 18 S 4.746781 1.450609 0.000000 19 O 5.206058 2.615050 1.423155 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2901330 1.0893916 0.9296727 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.8261562365 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= -0.000011 0.000031 -0.000004 Rot= 1.000000 -0.000009 0.000028 0.000006 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) = 0.827783224122E-02 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.39D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.24D-03 Max=1.09D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.95D-04 Max=4.33D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.20D-05 Max=9.30D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.98D-05 Max=2.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.59D-06 Max=8.66D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=5.47D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=1.34D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.08D-09 Max=4.13D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166755 -0.000109751 0.000587763 2 6 0.003547205 0.000275876 0.003936601 3 6 0.000456952 0.000385534 0.000372968 4 6 0.000790302 0.000662834 0.000567739 5 6 0.006250357 0.002116191 0.003075247 6 6 0.000614705 0.000482184 -0.000071357 7 1 -0.000193641 0.000033233 -0.000194181 8 1 0.000244735 -0.000004366 0.000249839 9 1 0.000584801 0.000175521 0.000251481 10 1 -0.000264075 -0.000050088 -0.000076361 11 6 -0.000189257 0.000033159 -0.000380446 12 6 -0.000337540 -0.000403490 -0.000158111 13 1 0.000022104 0.000009598 -0.000003297 14 1 -0.000101275 -0.000028758 -0.000113457 15 1 -0.000196861 -0.000087468 -0.000151739 16 1 0.000051652 -0.000020794 0.000049410 17 8 -0.006456543 -0.001533974 -0.003603992 18 16 -0.003613403 -0.001434871 -0.004566384 19 8 -0.001043462 -0.000500569 0.000228275 ------------------------------------------------------------------- Cartesian Forces: Max 0.006456543 RMS 0.001775688 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 = 0.000005548 at pt 14 Maximum DWI gradient std dev = 0.025500615 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 = 0.30499 NET REACTION COORDINATE UP TO THIS POINT = 0.61000 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171922 1.272882 1.610065 2 6 0 -0.182851 -0.092818 1.518402 3 6 0 0.827770 -0.799344 0.701542 4 6 0 1.474199 0.007879 -0.367511 5 6 0 1.022579 1.416442 -0.481223 6 6 0 0.452723 2.057284 0.587204 7 1 0 -0.730651 1.790067 2.390571 8 1 0 -0.747551 -0.702779 2.224596 9 1 0 1.307297 1.955425 -1.385605 10 1 0 0.340116 3.137024 0.607153 11 6 0 1.161607 -2.070950 0.970556 12 6 0 2.450409 -0.453180 -1.163097 13 1 0 0.695874 -2.654721 1.751089 14 1 0 1.915322 -2.619981 0.425584 15 1 0 2.850644 -1.455227 -1.099440 16 1 0 2.915955 0.139976 -1.937161 17 8 0 -0.802798 0.796348 -1.224952 18 16 0 -1.585421 -0.129110 -0.440954 19 8 0 -1.844222 -1.516391 -0.613952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368816 0.000000 3 C 2.473644 1.479119 0.000000 4 C 2.867186 2.512494 1.487399 0.000000 5 C 2.412660 2.780185 2.519245 1.483557 0.000000 6 C 1.432380 2.427761 2.883411 2.480918 1.370019 7 H 1.090343 2.146164 3.462159 3.955322 3.385353 8 H 2.147611 1.090710 2.193320 3.487152 3.865995 9 H 3.409984 3.853453 3.489253 2.203930 1.090630 10 H 2.177852 3.396431 3.967582 3.468092 2.147259 11 C 3.656293 2.453713 1.341938 2.491920 3.780066 12 C 4.188835 3.775494 2.495930 1.341089 2.449314 13 H 4.024801 2.718391 2.135736 3.490515 4.654495 14 H 4.573179 3.461667 2.138608 2.780151 4.232258 15 H 4.890797 4.232180 2.786708 2.137990 3.459841 16 H 4.837486 4.647333 3.493651 2.135394 2.708134 17 O 2.943197 2.949736 2.986028 2.557656 2.066314 18 S 2.858363 2.409895 2.752817 3.063566 3.031835 19 O 3.939908 3.055101 3.063367 3.660061 4.103374 6 7 8 9 10 6 C 0.000000 7 H 2.173456 0.000000 8 H 3.426319 2.498423 0.000000 9 H 2.152358 4.294191 4.931734 0.000000 10 H 1.085779 2.478187 4.306185 2.510518 0.000000 11 C 4.206161 4.528193 2.662591 4.667378 5.284874 12 C 3.654687 5.270660 4.665374 2.675369 4.525117 13 H 4.859706 4.711693 2.473411 5.609468 5.914343 14 H 4.903277 5.505531 3.742058 4.958271 5.971377 15 H 4.575208 5.961357 4.956046 3.754512 5.504905 16 H 4.014474 5.894896 5.608184 2.487539 4.700082 17 O 2.539725 3.750292 3.761624 2.412834 3.184591 18 S 3.160927 3.525820 2.852417 3.688559 3.933681 19 O 4.414735 4.604331 3.149921 4.751950 5.283625 11 12 13 14 15 11 C 0.000000 12 C 2.971643 0.000000 13 H 1.080244 4.051870 0.000000 14 H 1.080054 2.739572 1.801450 0.000000 15 H 2.741686 1.080897 3.769261 2.134755 0.000000 16 H 4.052252 1.080621 5.132473 3.768447 1.802974 17 O 4.111027 3.485471 4.797157 4.667307 4.293365 18 S 3.648187 4.112717 4.048218 4.382982 4.676630 19 O 3.442848 4.458232 3.652574 4.053728 4.720297 16 17 18 19 16 H 0.000000 17 O 3.842810 0.000000 18 S 4.751150 1.443477 0.000000 19 O 5.210923 2.608956 1.421779 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2867955 1.0826331 0.9257334 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.4042519552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000048 0.000031 0.000023 Rot= 1.000000 -0.000018 0.000020 0.000019 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) = 0.707671180902E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.43D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.27D-03 Max=1.13D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.68D-04 Max=3.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.71D-05 Max=9.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.82D-05 Max=2.21D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.06D-06 Max=7.99D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.88D-06 Max=2.00D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.20D-07 Max=4.67D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=1.16D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.28D-08 Max=1.97D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=3.82D-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 -0.000178038 -0.000042870 0.000680028 2 6 0.004267462 0.000442959 0.004577255 3 6 0.000787792 0.000549007 0.000632871 4 6 0.001189462 0.000826947 0.000880443 5 6 0.007169324 0.002406688 0.003708712 6 6 0.000674958 0.000560830 0.000027083 7 1 -0.000219736 0.000042592 -0.000192741 8 1 0.000344249 0.000004922 0.000337203 9 1 0.000750912 0.000220860 0.000349380 10 1 -0.000276442 -0.000037244 -0.000078499 11 6 -0.000224082 -0.000002202 -0.000551238 12 6 -0.000419862 -0.000578347 -0.000256431 13 1 0.000024683 0.000006117 -0.000015553 14 1 -0.000141222 -0.000043103 -0.000159101 15 1 -0.000261795 -0.000121031 -0.000199735 16 1 0.000063660 -0.000037997 0.000050984 17 8 -0.007569203 -0.001530953 -0.004560598 18 16 -0.004605016 -0.001854981 -0.005562471 19 8 -0.001377106 -0.000812194 0.000332408 ------------------------------------------------------------------- Cartesian Forces: Max 0.007569203 RMS 0.002122173 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 = 0.000003914 at pt 67 Maximum DWI gradient std dev = 0.014400494 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 = 0.30502 NET REACTION COORDINATE UP TO THIS POINT = 0.91502 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172659 1.272082 1.612466 2 6 0 -0.169275 -0.090702 1.532789 3 6 0 0.830684 -0.797466 0.703745 4 6 0 1.478141 0.010503 -0.364355 5 6 0 1.044752 1.424269 -0.468968 6 6 0 0.455203 2.058939 0.586638 7 1 0 -0.739457 1.792434 2.384868 8 1 0 -0.734247 -0.702313 2.237404 9 1 0 1.334890 1.963133 -1.371562 10 1 0 0.330073 3.137657 0.604572 11 6 0 1.160903 -2.071065 0.968678 12 6 0 2.449135 -0.455169 -1.164084 13 1 0 0.696633 -2.654737 1.750230 14 1 0 1.910018 -2.621920 0.419028 15 1 0 2.840822 -1.460831 -1.107146 16 1 0 2.918272 0.138372 -1.935683 17 8 0 -0.820818 0.792719 -1.235755 18 16 0 -1.590912 -0.131215 -0.447753 19 8 0 -1.847643 -1.518580 -0.613104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365116 0.000000 3 C 2.472953 1.478765 0.000000 4 C 2.867847 2.514633 1.487566 0.000000 5 C 2.416116 2.788553 2.521347 1.482399 0.000000 6 C 1.437246 2.430253 2.883357 2.479291 1.365532 7 H 1.090244 2.144143 3.463972 3.956166 3.385753 8 H 2.145732 1.090754 2.193211 3.488828 3.874486 9 H 3.413894 3.862124 3.490276 2.201761 1.090518 10 H 2.179211 3.396063 3.968078 3.469290 2.144516 11 C 3.656431 2.451415 1.342121 2.492096 3.781228 12 C 4.191232 3.776510 2.495062 1.341360 2.446992 13 H 4.024246 2.715024 2.136015 3.490807 4.656643 14 H 4.574394 3.459911 2.138845 2.780262 4.231887 15 H 4.893482 4.231689 2.785683 2.138565 3.457882 16 H 4.840302 4.649271 3.492907 2.135275 2.704601 17 O 2.960112 2.978217 3.002967 2.580003 2.113568 18 S 2.867959 2.438286 2.762963 3.073456 3.060507 19 O 3.942908 3.075810 3.070429 3.668898 4.128812 6 7 8 9 10 6 C 0.000000 7 H 2.175285 0.000000 8 H 3.429917 2.499107 0.000000 9 H 2.148854 4.294510 4.940705 0.000000 10 H 1.086099 2.474464 4.306308 2.508838 0.000000 11 C 4.207244 4.532504 2.659839 4.667092 5.287121 12 C 3.655344 5.273888 4.665311 2.670726 4.530670 13 H 4.861171 4.716191 2.469153 5.610498 5.915973 14 H 4.904592 5.510967 3.739454 4.955774 5.975230 15 H 4.576993 5.966263 4.954037 3.749837 5.511799 16 H 4.014648 5.897633 5.609127 2.480945 4.706101 17 O 2.559817 3.756989 3.782255 2.456702 3.195323 18 S 3.170698 3.528335 2.875778 3.714839 3.934857 19 O 4.420534 4.602035 3.167229 4.777667 5.282587 11 12 13 14 15 11 C 0.000000 12 C 2.969736 0.000000 13 H 1.080298 4.050011 0.000000 14 H 1.080152 2.737097 1.801521 0.000000 15 H 2.739262 1.080748 3.766637 2.131603 0.000000 16 H 4.050342 1.080623 5.130604 3.765694 1.802754 17 O 4.121651 3.500708 4.806634 4.674990 4.301469 18 S 3.652641 4.115830 4.053661 4.383085 4.673643 19 O 3.443636 4.460575 3.653703 4.050022 4.714776 16 17 18 19 16 H 0.000000 17 O 3.859905 0.000000 18 S 4.755981 1.437931 0.000000 19 O 5.216192 2.604644 1.420575 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2832080 1.0756155 0.9215171 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.9585028095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000105 0.000028 0.000048 Rot= 1.000000 -0.000029 0.000011 0.000033 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) = 0.573529993903E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, 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=1.46D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.29D-03 Max=1.16D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.44D-04 Max=3.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.30D-05 Max=8.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.66D-05 Max=1.91D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.76D-06 Max=7.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.74D-06 Max=1.64D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.48D-07 Max=3.94D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.04D-07 Max=8.84D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=2.17D-08 Max=1.73D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.65D-09 Max=3.66D-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 -0.000164295 0.000072689 0.000701082 2 6 0.004551147 0.000573278 0.004709653 3 6 0.001109269 0.000672787 0.000885875 4 6 0.001541400 0.000915822 0.001148287 5 6 0.007278871 0.002403989 0.003957156 6 6 0.000653857 0.000593305 0.000161969 7 1 -0.000215662 0.000043687 -0.000171586 8 1 0.000418610 0.000018722 0.000395191 9 1 0.000847653 0.000243491 0.000425788 10 1 -0.000251253 -0.000023715 -0.000070064 11 6 -0.000241915 -0.000040655 -0.000692478 12 6 -0.000479789 -0.000709601 -0.000340523 13 1 0.000021675 -0.000001323 -0.000031751 14 1 -0.000170641 -0.000052660 -0.000193487 15 1 -0.000305967 -0.000139839 -0.000229033 16 1 0.000064504 -0.000056405 0.000042570 17 8 -0.007893512 -0.001330410 -0.005064019 18 16 -0.005162934 -0.002126214 -0.006061661 19 8 -0.001601018 -0.001056948 0.000427030 ------------------------------------------------------------------- Cartesian Forces: Max 0.007893512 RMS 0.002257737 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 = 0.000002579 at pt 45 Maximum DWI gradient std dev = 0.009816805 at pt 47 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 = 0.30504 NET REACTION COORDINATE UP TO THIS POINT = 1.22006 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173278 1.271876 1.614768 2 6 0 -0.155644 -0.088486 1.546710 3 6 0 0.834400 -0.795312 0.706606 4 6 0 1.482931 0.013267 -0.360569 5 6 0 1.065996 1.431500 -0.456803 6 6 0 0.457393 2.060666 0.586705 7 1 0 -0.747451 1.794579 2.379973 8 1 0 -0.719093 -0.701371 2.251491 9 1 0 1.364525 1.971433 -1.355968 10 1 0 0.321513 3.138402 0.602436 11 6 0 1.160173 -2.071287 0.966488 12 6 0 2.447729 -0.457410 -1.165268 13 1 0 0.697187 -2.655048 1.748797 14 1 0 1.904061 -2.624119 0.411594 15 1 0 2.830098 -1.466906 -1.115426 16 1 0 2.920394 0.136205 -1.934649 17 8 0 -0.838494 0.789781 -1.247065 18 16 0 -1.596722 -0.133540 -0.454724 19 8 0 -1.851372 -1.521151 -0.612076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362178 0.000000 3 C 2.472537 1.478365 0.000000 4 C 2.868638 2.516544 1.487701 0.000000 5 C 2.419233 2.795859 2.523063 1.481378 0.000000 6 C 1.441128 2.432340 2.883248 2.478083 1.362041 7 H 1.090152 2.142545 3.465537 3.957050 3.386402 8 H 2.144070 1.090789 2.192906 3.490341 3.882080 9 H 3.417527 3.870364 3.491436 2.199831 1.090479 10 H 2.180264 3.395900 3.968376 3.470265 2.142372 11 C 3.657198 2.449394 1.342304 2.492111 3.782082 12 C 4.193890 3.777364 2.494178 1.341608 2.445218 13 H 4.024476 2.712084 2.136260 3.490949 4.658387 14 H 4.576215 3.458367 2.139098 2.780178 4.231372 15 H 4.896443 4.231036 2.784538 2.139061 3.456385 16 H 4.843441 4.651060 3.492181 2.135215 2.701964 17 O 2.977417 3.007127 3.021245 2.603432 2.159490 18 S 2.878226 2.466672 2.774344 3.084587 3.088595 19 O 3.946623 3.096510 3.078821 3.679031 4.153708 6 7 8 9 10 6 C 0.000000 7 H 2.176755 0.000000 8 H 3.432853 2.499416 0.000000 9 H 2.145886 4.295227 4.949657 0.000000 10 H 1.086382 2.471474 4.306519 2.506997 0.000000 11 C 4.208464 4.536727 2.656980 4.666814 5.289305 12 C 3.656713 5.277250 4.665032 2.666267 4.536016 13 H 4.862707 4.720651 2.464834 5.611527 5.917714 14 H 4.906191 5.516332 3.736725 4.953229 5.978923 15 H 4.579382 5.971093 4.951660 3.745390 5.518416 16 H 4.015862 5.900785 5.609918 2.474604 4.712130 17 O 2.580151 3.764746 3.804955 2.502289 3.206600 18 S 3.180959 3.531913 2.901080 3.743279 3.937362 19 O 4.426836 4.600550 3.186552 4.805571 5.282793 11 12 13 14 15 11 C 0.000000 12 C 2.967623 0.000000 13 H 1.080342 4.047936 0.000000 14 H 1.080231 2.734354 1.801558 0.000000 15 H 2.736475 1.080635 3.763610 2.128022 0.000000 16 H 4.048210 1.080620 5.128501 3.762603 1.802567 17 O 4.132819 3.515884 4.816674 4.682677 4.309122 18 S 3.657209 4.119144 4.059006 4.382804 4.670238 19 O 3.444404 4.463164 3.654395 4.045703 4.708765 16 17 18 19 16 H 0.000000 17 O 3.876748 0.000000 18 S 4.761017 1.433610 0.000000 19 O 5.221665 2.601834 1.419531 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2794625 1.0684183 0.9170785 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.4964696096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000149 0.000024 0.000067 Rot= 1.000000 -0.000038 0.000002 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) = 0.435626157622E-02 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.48D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.30D-03 Max=1.18D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.35D-04 Max=3.26D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.98D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.50D-05 Max=1.82D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.48D-06 Max=7.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.68D-06 Max=1.50D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.27D-07 Max=3.55D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=9.92D-08 Max=8.41D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=2.07D-08 Max=1.41D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.42D-09 Max=3.46D-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 -0.000136032 0.000184008 0.000683334 2 6 0.004556749 0.000671129 0.004553436 3 6 0.001381776 0.000752892 0.001099916 4 6 0.001812455 0.000947839 0.001351063 5 6 0.006954225 0.002255891 0.003972268 6 6 0.000605933 0.000595844 0.000285762 7 1 -0.000197654 0.000040816 -0.000144940 8 1 0.000463757 0.000033398 0.000423190 9 1 0.000881857 0.000246028 0.000477025 10 1 -0.000212002 -0.000012039 -0.000057684 11 6 -0.000250600 -0.000073825 -0.000795708 12 6 -0.000524676 -0.000789315 -0.000404074 13 1 0.000013923 -0.000010834 -0.000049598 14 1 -0.000188558 -0.000056570 -0.000214954 15 1 -0.000329739 -0.000145861 -0.000241143 16 1 0.000055622 -0.000072746 0.000027078 17 8 -0.007773242 -0.001088798 -0.005219949 18 16 -0.005381645 -0.002267562 -0.006251211 19 8 -0.001732149 -0.001210296 0.000506189 ------------------------------------------------------------------- Cartesian Forces: Max 0.007773242 RMS 0.002265585 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= -0.0004314755 Current lowest Hessian eigenvalue = 0.0000522702 Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000001594 at pt 45 Maximum DWI gradient std dev = 0.007485319 at pt 47 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 = 0.30506 NET REACTION COORDINATE UP TO THIS POINT = 1.52512 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173778 1.272142 1.616988 2 6 0 -0.142022 -0.086118 1.560141 3 6 0 0.838892 -0.792916 0.710098 4 6 0 1.488500 0.016139 -0.356193 5 6 0 1.086315 1.438194 -0.444693 6 6 0 0.459385 2.062445 0.587283 7 1 0 -0.754722 1.796534 2.375779 8 1 0 -0.702504 -0.699973 2.266489 9 1 0 1.395448 1.980062 -1.339108 10 1 0 0.314296 3.139262 0.600709 11 6 0 1.159407 -2.071607 0.964016 12 6 0 2.446179 -0.459847 -1.166638 13 1 0 0.697421 -2.655705 1.746711 14 1 0 1.897588 -2.626476 0.403434 15 1 0 2.818686 -1.473266 -1.124079 16 1 0 2.922116 0.133491 -1.934200 17 8 0 -0.855877 0.787380 -1.258695 18 16 0 -1.602766 -0.136042 -0.461894 19 8 0 -1.855380 -1.524014 -0.610868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359820 0.000000 3 C 2.472330 1.477947 0.000000 4 C 2.869522 2.518213 1.487796 0.000000 5 C 2.421970 2.802088 2.524404 1.480482 0.000000 6 C 1.444219 2.434023 2.883088 2.477215 1.359304 7 H 1.090067 2.141272 3.466893 3.957970 3.387166 8 H 2.142578 1.090819 2.192463 3.491673 3.888720 9 H 3.420837 3.877958 3.492622 2.198130 1.090487 10 H 2.181095 3.395852 3.968525 3.471069 2.140681 11 C 3.658472 2.447703 1.342481 2.491974 3.782659 12 C 4.196729 3.778066 2.493280 1.341839 2.443971 13 H 4.025395 2.709659 2.136484 3.490954 4.659775 14 H 4.578482 3.457080 2.139351 2.779892 4.230724 15 H 4.899547 4.230249 2.783284 2.139479 3.455326 16 H 4.846857 4.652697 3.491471 2.135212 2.700194 17 O 2.994963 3.036185 3.040678 2.627818 2.204148 18 S 2.889072 2.494972 2.786887 3.096814 3.116035 19 O 3.950900 3.117117 3.088455 3.690321 4.178021 6 7 8 9 10 6 C 0.000000 7 H 2.177954 0.000000 8 H 3.435211 2.499443 0.000000 9 H 2.143358 4.296196 4.958258 0.000000 10 H 1.086631 2.469128 4.306789 2.505100 0.000000 11 C 4.209792 4.540868 2.654154 4.666489 5.291442 12 C 3.658627 5.280695 4.664571 2.662131 4.541149 13 H 4.864348 4.725133 2.460661 5.612474 5.919608 14 H 4.907974 5.521586 3.734016 4.950636 5.982430 15 H 4.582174 5.975772 4.949012 3.741300 5.524698 16 H 4.017933 5.904301 5.610555 2.468740 4.718173 17 O 2.600643 3.773331 3.829186 2.549005 3.218391 18 S 3.191643 3.536441 2.927893 3.773154 3.941049 19 O 4.433553 4.599733 3.207389 4.834953 5.284085 11 12 13 14 15 11 C 0.000000 12 C 2.965339 0.000000 13 H 1.080376 4.045682 0.000000 14 H 1.080298 2.731365 1.801568 0.000000 15 H 2.733378 1.080551 3.760234 2.124055 0.000000 16 H 4.045893 1.080610 5.126206 3.759203 1.802405 17 O 4.144348 3.530952 4.827011 4.690272 4.316371 18 S 3.661861 4.122556 4.064172 4.382183 4.666465 19 O 3.445150 4.465954 3.654545 4.040916 4.702431 16 17 18 19 16 H 0.000000 17 O 3.893213 0.000000 18 S 4.766014 1.430190 0.000000 19 O 5.227141 2.600236 1.418616 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2756375 1.0611029 0.9124660 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.0244286682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000179 0.000020 0.000079 Rot= 1.000000 -0.000046 -0.000006 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) = 0.300003917209E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.51D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.32D-03 Max=1.20D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.31D-04 Max=2.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.71D-05 Max=8.31D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.35D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.21D-06 Max=7.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.63D-06 Max=1.46D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.09D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.50D-08 Max=8.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 11 RMS=1.98D-08 Max=1.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.21D-09 Max=3.25D-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 -0.000098212 0.000266831 0.000647194 2 6 0.004396337 0.000737752 0.004253747 3 6 0.001585916 0.000791186 0.001259661 4 6 0.001994135 0.000939560 0.001484625 5 6 0.006436669 0.002052363 0.003854725 6 6 0.000562629 0.000579599 0.000379727 7 1 -0.000175338 0.000036376 -0.000119928 8 1 0.000482033 0.000046451 0.000426523 9 1 0.000868666 0.000234408 0.000503818 10 1 -0.000171632 -0.000003053 -0.000045262 11 6 -0.000254462 -0.000096818 -0.000857591 12 6 -0.000557463 -0.000817645 -0.000444899 13 1 0.000003150 -0.000020329 -0.000066633 14 1 -0.000196012 -0.000055484 -0.000224137 15 1 -0.000336264 -0.000141871 -0.000239717 16 1 0.000040108 -0.000084662 0.000008291 17 8 -0.007425530 -0.000874625 -0.005143338 18 16 -0.005364525 -0.002310571 -0.006242637 19 8 -0.001790204 -0.001279470 0.000565831 ------------------------------------------------------------------- Cartesian Forces: Max 0.007425530 RMS 0.002200492 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 = 0.000000934 at pt 45 Maximum DWI gradient std dev = 0.005972042 at pt 47 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 1.83019 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174143 1.272769 1.619142 2 6 0 -0.128463 -0.083585 1.573089 3 6 0 0.844098 -0.790322 0.714168 4 6 0 1.494760 0.019089 -0.351288 5 6 0 1.105788 1.444426 -0.432616 6 6 0 0.461277 2.064264 0.588277 7 1 0 -0.761374 1.798325 2.372152 8 1 0 -0.684900 -0.698155 2.282050 9 1 0 1.427001 1.988797 -1.321280 10 1 0 0.308245 3.140228 0.599341 11 6 0 1.158601 -2.072008 0.961308 12 6 0 2.444480 -0.462405 -1.168172 13 1 0 0.697245 -2.656720 1.743951 14 1 0 1.890748 -2.628892 0.394733 15 1 0 2.806807 -1.479724 -1.132921 16 1 0 2.923275 0.130306 -1.934418 17 8 0 -0.873030 0.785375 -1.270519 18 16 0 -1.608980 -0.138687 -0.469269 19 8 0 -1.859636 -1.527087 -0.609486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357904 0.000000 3 C 2.472274 1.477531 0.000000 4 C 2.870461 2.519647 1.487852 0.000000 5 C 2.424335 2.807319 2.525410 1.479695 0.000000 6 C 1.446689 2.435345 2.882892 2.476612 1.357135 7 H 1.089988 2.140249 3.468076 3.958907 3.387958 8 H 2.141229 1.090846 2.191936 3.492825 3.894435 9 H 3.423805 3.884791 3.493756 2.196639 1.090524 10 H 2.181765 3.395860 3.968570 3.471746 2.139335 11 C 3.660121 2.446351 1.342649 2.491706 3.783004 12 C 4.199659 3.778631 2.492379 1.342053 2.443183 13 H 4.026882 2.707769 2.136694 3.490847 4.660874 14 H 4.581038 3.456056 2.139592 2.779417 4.229963 15 H 4.902666 4.229362 2.781948 2.139827 3.454641 16 H 4.850465 4.654187 3.490779 2.135257 2.699181 17 O 3.012662 3.065220 3.061100 2.653037 2.247699 18 S 2.900418 2.523131 2.800490 3.109986 3.142858 19 O 3.955611 3.137561 3.099203 3.702607 4.201775 6 7 8 9 10 6 C 0.000000 7 H 2.178947 0.000000 8 H 3.437085 2.499276 0.000000 9 H 2.141197 4.297290 4.966268 0.000000 10 H 1.086848 2.467316 4.307091 2.503236 0.000000 11 C 4.211194 4.544916 2.651476 4.666089 5.293536 12 C 3.660910 5.284156 4.663971 2.658401 4.546050 13 H 4.866103 4.729655 2.456797 5.613289 5.921660 14 H 4.909843 5.526680 3.731444 4.948011 5.985727 15 H 4.585181 5.980223 4.946200 3.737644 5.530597 16 H 4.020648 5.908085 5.611049 2.463486 4.724187 17 O 2.621269 3.782537 3.854478 2.596332 3.230652 18 S 3.202712 3.541769 2.955788 3.803852 3.945752 19 O 4.440617 4.599425 3.229259 4.865190 5.286284 11 12 13 14 15 11 C 0.000000 12 C 2.962937 0.000000 13 H 1.080402 4.043305 0.000000 14 H 1.080355 2.728178 1.801559 0.000000 15 H 2.730051 1.080491 3.756589 2.119782 0.000000 16 H 4.043450 1.080594 5.123780 3.755560 1.802265 17 O 4.156105 3.545885 4.837439 4.697739 4.323287 18 S 3.666576 4.125991 4.069092 4.381292 4.662401 19 O 3.445880 4.468903 3.654091 4.035816 4.695947 16 17 18 19 16 H 0.000000 17 O 3.909195 0.000000 18 S 4.770781 1.427416 0.000000 19 O 5.232460 2.599585 1.417795 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2717971 1.0537101 0.9077184 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.5470833540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000196 0.000016 0.000084 Rot= 1.000000 -0.000052 -0.000013 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) = 0.170033022783E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.34D-03 Max=1.21D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.28D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.49D-05 Max=8.16D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.25D-05 Max=1.66D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.96D-06 Max=7.13D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.58D-06 Max=1.42D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.92D-07 Max=3.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=9.16D-08 Max=8.05D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.89D-08 Max=1.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.01D-09 Max=3.06D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052704 0.000316940 0.000603513 2 6 0.004143510 0.000773767 0.003896011 3 6 0.001717508 0.000793949 0.001362180 4 6 0.002093117 0.000904649 0.001555081 5 6 0.005862293 0.001839719 0.003665050 6 6 0.000536957 0.000551614 0.000443781 7 1 -0.000152985 0.000031437 -0.000099205 8 1 0.000479113 0.000056634 0.000412477 9 1 0.000824754 0.000214832 0.000509934 10 1 -0.000135360 0.000003116 -0.000034340 11 6 -0.000255102 -0.000107707 -0.000879335 12 6 -0.000578273 -0.000800415 -0.000463800 13 1 -0.000008685 -0.000028120 -0.000080665 14 1 -0.000195079 -0.000050888 -0.000223017 15 1 -0.000329821 -0.000131035 -0.000229162 16 1 0.000021594 -0.000090983 -0.000010197 17 8 -0.006976123 -0.000706198 -0.004931794 18 16 -0.005200958 -0.002286330 -0.006100922 19 8 -0.001793757 -0.001284980 0.000604408 ------------------------------------------------------------------- Cartesian Forces: Max 0.006976123 RMS 0.002096065 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 = 0.000000516 at pt 34 Maximum DWI gradient std dev = 0.005107205 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 2.13528 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174346 1.273660 1.621245 2 6 0 -0.115012 -0.080900 1.585576 3 6 0 0.849935 -0.787581 0.718746 4 6 0 1.501611 0.022092 -0.345921 5 6 0 1.124527 1.450268 -0.420560 6 6 0 0.463171 2.066108 0.589615 7 1 0 -0.767494 1.799974 2.368962 8 1 0 -0.666651 -0.695967 2.297885 9 1 0 1.458680 1.997475 -1.302750 10 1 0 0.303203 3.141278 0.598285 11 6 0 1.157750 -2.072466 0.958429 12 6 0 2.442639 -0.464999 -1.169841 13 1 0 0.696604 -2.658062 1.740559 14 1 0 1.883678 -2.631283 0.385689 15 1 0 2.794658 -1.486110 -1.141810 16 1 0 2.923774 0.126776 -1.935314 17 8 0 -0.890019 0.783654 -1.282465 18 16 0 -1.615323 -0.141451 -0.476840 19 8 0 -1.864109 -1.530306 -0.607947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356328 0.000000 3 C 2.472321 1.477131 0.000000 4 C 2.871411 2.520865 1.487874 0.000000 5 C 2.426361 2.811674 2.526140 1.479003 0.000000 6 C 1.448676 2.436366 2.882673 2.476204 1.355398 7 H 1.089913 2.139419 3.469111 3.959835 3.388727 8 H 2.140008 1.090869 2.191371 3.493806 3.899305 9 H 3.426431 3.890833 3.494790 2.195337 1.090575 10 H 2.182314 3.395891 3.968546 3.472323 2.138254 11 C 3.662017 2.445316 1.342806 2.491334 3.783169 12 C 4.202583 3.779079 2.491491 1.342249 2.442762 13 H 4.028800 2.706382 2.136893 3.490654 4.661751 14 H 4.583737 3.455278 2.139811 2.778782 4.229114 15 H 4.905690 4.228408 2.780568 2.140113 3.454252 16 H 4.854153 4.655536 3.490113 2.135339 2.698777 17 O 3.030483 3.094148 3.082380 2.678990 2.290338 18 S 2.912202 2.551110 2.815033 3.123967 3.169150 19 O 3.960659 3.157793 3.110915 3.715733 4.225030 6 7 8 9 10 6 C 0.000000 7 H 2.179780 0.000000 8 H 3.438566 2.498988 0.000000 9 H 2.139345 4.298410 4.973553 0.000000 10 H 1.087039 2.465925 4.307401 2.501469 0.000000 11 C 4.212631 4.548842 2.649024 4.665610 5.295572 12 C 3.663397 5.287550 4.663277 2.655111 4.550679 13 H 4.867951 4.734191 2.453343 5.613958 5.923841 14 H 4.911712 5.531557 3.729090 4.945388 5.988786 15 H 4.588237 5.984380 4.943327 3.734448 5.536063 16 H 4.023784 5.912008 5.611419 2.458892 4.730088 17 O 2.642063 3.792208 3.880474 2.643891 3.243361 18 S 3.214154 3.547751 2.984387 3.834923 3.951322 19 O 4.447986 4.599490 3.251751 4.895806 5.289227 11 12 13 14 15 11 C 0.000000 12 C 2.960477 0.000000 13 H 1.080419 4.040866 0.000000 14 H 1.080407 2.724868 1.801536 0.000000 15 H 2.726589 1.080450 3.752780 2.115316 0.000000 16 H 4.040948 1.080573 5.121294 3.751766 1.802143 17 O 4.168020 3.560678 4.847830 4.705096 4.329949 18 S 3.671342 4.129406 4.073721 4.380209 4.658136 19 O 3.446607 4.471989 3.653021 4.030554 4.689464 16 17 18 19 16 H 0.000000 17 O 3.924629 0.000000 18 S 4.775196 1.425103 0.000000 19 O 5.237523 2.599661 1.417039 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2679909 1.0462619 0.9028645 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.0675696090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000203 0.000014 0.000085 Rot= 1.000000 -0.000057 -0.000019 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) = 0.474610167430E-03 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.35D-03 Max=1.23D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.41D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.26D-04 Max=2.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.17D-05 Max=1.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.72D-06 Max=6.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.53D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.78D-07 Max=3.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.88D-08 Max=7.99D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.82D-08 Max=1.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.82D-09 Max=2.89D-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 -0.000000568 0.000338470 0.000558171 2 6 0.003844289 0.000782266 0.003526056 3 6 0.001781991 0.000769234 0.001411627 4 6 0.002122628 0.000853271 0.001572709 5 6 0.005298499 0.001638554 0.003439005 6 6 0.000531889 0.000516203 0.000484343 7 1 -0.000131961 0.000026500 -0.000082878 8 1 0.000461224 0.000063619 0.000387655 9 1 0.000764022 0.000192011 0.000500415 10 1 -0.000104190 0.000006894 -0.000025008 11 6 -0.000252380 -0.000106757 -0.000865164 12 6 -0.000586002 -0.000746829 -0.000463228 13 1 -0.000019851 -0.000033176 -0.000090389 14 1 -0.000188079 -0.000044322 -0.000213990 15 1 -0.000314584 -0.000116104 -0.000213401 16 1 0.000003260 -0.000091637 -0.000025760 17 8 -0.006495409 -0.000582125 -0.004654687 18 16 -0.004956602 -0.002217997 -0.005867868 19 8 -0.001758175 -0.001248073 0.000622388 ------------------------------------------------------------------- Cartesian Forces: Max 0.006495409 RMS 0.001972223 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 = 0.000000257 at pt 34 Maximum DWI gradient std dev = 0.004733557 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 2.44038 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174348 1.274737 1.623311 2 6 0 -0.101706 -0.078091 1.597629 3 6 0 0.856307 -0.784739 0.723754 4 6 0 1.508958 0.025125 -0.340166 5 6 0 1.142651 1.455785 -0.408523 6 6 0 0.465168 2.067963 0.591252 7 1 0 -0.773132 1.801493 2.366106 8 1 0 -0.648066 -0.693460 2.313766 9 1 0 1.490141 2.005992 -1.283740 10 1 0 0.299066 3.142389 0.597521 11 6 0 1.156859 -2.072954 0.955453 12 6 0 2.440673 -0.467542 -1.171611 13 1 0 0.695484 -2.659667 1.736625 14 1 0 1.876494 -2.633590 0.376495 15 1 0 2.782405 -1.492282 -1.150652 16 1 0 2.923588 0.123057 -1.936836 17 8 0 -0.906916 0.782123 -1.294512 18 16 0 -1.621775 -0.144314 -0.484586 19 8 0 -1.868769 -1.533621 -0.606273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355020 0.000000 3 C 2.472427 1.476753 0.000000 4 C 2.872332 2.521892 1.487870 0.000000 5 C 2.428089 2.815288 2.526657 1.478392 0.000000 6 C 1.450288 2.437147 2.882439 2.475929 1.353993 7 H 1.089843 2.138739 3.470013 3.960722 3.389440 8 H 2.138909 1.090889 2.190801 3.494634 3.903432 9 H 3.428732 3.896109 3.495706 2.194202 1.090633 10 H 2.182771 3.395927 3.968474 3.472813 2.137380 11 C 3.664038 2.444556 1.342949 2.490890 3.783204 12 C 4.205408 3.779425 2.490630 1.342429 2.442612 13 H 4.031002 2.705433 2.137084 3.490402 4.662464 14 H 4.586449 3.454710 2.140004 2.778030 4.228211 15 H 4.908528 4.227420 2.779184 2.140346 3.454077 16 H 4.857800 4.656749 3.489481 2.135445 2.698822 17 O 3.048445 3.122949 3.104417 2.705599 2.332278 18 S 2.924377 2.578878 2.830392 3.138639 3.195020 19 O 3.965978 3.177776 3.123433 3.729550 4.247859 6 7 8 9 10 6 C 0.000000 7 H 2.180481 0.000000 8 H 3.439738 2.498634 0.000000 9 H 2.137757 4.299488 4.980062 0.000000 10 H 1.087207 2.464853 4.307701 2.499840 0.000000 11 C 4.214056 4.552597 2.646841 4.665068 5.297520 12 C 3.665937 5.290794 4.662531 2.652255 4.554987 13 H 4.869847 4.738673 2.450344 5.614487 5.926091 14 H 4.913508 5.536156 3.726999 4.942810 5.991582 15 H 4.591205 5.988187 4.940489 3.731699 5.541052 16 H 4.027123 5.915927 5.611686 2.454944 4.735763 17 O 2.663101 3.802254 3.906919 2.691441 3.256537 18 S 3.225977 3.554266 3.013377 3.866069 3.957651 19 O 4.455641 4.599831 3.274540 4.926470 5.292796 11 12 13 14 15 11 C 0.000000 12 C 2.958027 0.000000 13 H 1.080430 4.038432 0.000000 14 H 1.080454 2.721524 1.801505 0.000000 15 H 2.723097 1.080422 3.748919 2.110791 0.000000 16 H 4.038456 1.080548 5.118820 3.747934 1.802037 17 O 4.180068 3.575349 4.858126 4.712402 4.336439 18 S 3.676162 4.132792 4.078047 4.379023 4.653758 19 O 3.447360 4.475201 3.651375 4.025266 4.683106 16 17 18 19 16 H 0.000000 17 O 3.939506 0.000000 18 S 4.779210 1.423127 0.000000 19 O 5.242296 2.600289 1.416329 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2642568 1.0387648 0.8979233 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.5877417182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000204 0.000014 0.000085 Rot= 1.000000 -0.000061 -0.000024 0.000072 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) = -0.669267847002E-03 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.59D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=1.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.24D-04 Max=2.22D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.09D-05 Max=1.52D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.50D-06 Max=6.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.49D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.66D-07 Max=3.31D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=8.63D-08 Max=7.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.75D-08 Max=1.16D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.64D-09 Max=2.86D-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 0.000056913 0.000338433 0.000514877 2 6 0.003526702 0.000768125 0.003166301 3 6 0.001789544 0.000725170 0.001415542 4 6 0.002097305 0.000792469 0.001548409 5 6 0.004773732 0.001455976 0.003197607 6 6 0.000545532 0.000476590 0.000509047 7 1 -0.000112355 0.000021836 -0.000070013 8 1 0.000433704 0.000067586 0.000356982 9 1 0.000696285 0.000168882 0.000480185 10 1 -0.000077388 0.000008944 -0.000016763 11 6 -0.000245281 -0.000095734 -0.000821115 12 6 -0.000579561 -0.000667369 -0.000446357 13 1 -0.000029123 -0.000035171 -0.000095302 14 1 -0.000177042 -0.000036988 -0.000199377 15 1 -0.000293978 -0.000099158 -0.000195327 16 1 -0.000012606 -0.000087375 -0.000036950 17 8 -0.006021674 -0.000495373 -0.004355832 18 16 -0.004675372 -0.002121316 -0.005573634 19 8 -0.001695338 -0.001185528 0.000621718 ------------------------------------------------------------------- Cartesian Forces: Max 0.006021674 RMS 0.001840665 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 = 0.000000100 at pt 33 Maximum DWI gradient std dev = 0.004683530 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 2.74549 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174104 1.275933 1.625357 2 6 0 -0.088581 -0.075190 1.609267 3 6 0 0.863115 -0.781842 0.729107 4 6 0 1.516705 0.028167 -0.334093 5 6 0 1.160270 1.461033 -0.396510 6 6 0 0.467365 2.069817 0.593164 7 1 0 -0.778298 1.802892 2.363517 8 1 0 -0.629395 -0.690686 2.329516 9 1 0 1.521165 2.014287 -1.264423 10 1 0 0.295786 3.143543 0.597057 11 6 0 1.155939 -2.073439 0.952459 12 6 0 2.438615 -0.469955 -1.173442 13 1 0 0.693909 -2.661446 1.732279 14 1 0 1.869300 -2.635769 0.367332 15 1 0 2.770183 -1.498128 -1.159387 16 1 0 2.922759 0.119312 -1.938879 17 8 0 -0.923798 0.780703 -1.306669 18 16 0 -1.628331 -0.147261 -0.492479 19 8 0 -1.873590 -1.537000 -0.604490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353923 0.000000 3 C 2.472555 1.476403 0.000000 4 C 2.873187 2.522752 1.487847 0.000000 5 C 2.429560 2.818289 2.527014 1.477852 0.000000 6 C 1.451605 2.437744 2.882196 2.475733 1.352844 7 H 1.089777 2.138175 3.470789 3.961538 3.390083 8 H 2.137925 1.090905 2.190252 3.495327 3.906919 9 H 3.430733 3.900678 3.496502 2.193218 1.090691 10 H 2.183154 3.395960 3.968368 3.473219 2.136667 11 C 3.666075 2.444019 1.343077 2.490405 3.783151 12 C 4.208052 3.779686 2.489812 1.342591 2.442643 13 H 4.033341 2.704837 2.137264 3.490115 4.663054 14 H 4.589068 3.454312 2.140172 2.777207 4.227289 15 H 4.911114 4.226432 2.777838 2.140536 3.454046 16 H 4.861288 4.657826 3.488891 2.135564 2.699164 17 O 3.066606 3.151638 3.127137 2.732813 2.373727 18 S 2.936918 2.606408 2.846448 3.153904 3.220577 19 O 3.971531 3.197478 3.136606 3.743923 4.270335 6 7 8 9 10 6 C 0.000000 7 H 2.181072 0.000000 8 H 3.440665 2.498251 0.000000 9 H 2.136400 4.300484 4.985798 0.000000 10 H 1.087355 2.464017 4.307979 2.498375 0.000000 11 C 4.215424 4.556128 2.644940 4.664489 5.299347 12 C 3.668400 5.293811 4.661772 2.649802 4.558919 13 H 4.871730 4.743012 2.447799 5.614895 5.928332 14 H 4.915177 5.540419 3.725183 4.940328 5.994094 15 H 4.593978 5.991602 4.937766 3.729361 5.545524 16 H 4.030467 5.919702 5.611871 2.451588 4.741089 17 O 2.684495 3.812651 3.933637 2.738861 3.270255 18 S 3.238208 3.561231 3.042506 3.897115 3.964681 19 O 4.463582 4.600392 3.297372 4.956966 5.296922 11 12 13 14 15 11 C 0.000000 12 C 2.955651 0.000000 13 H 1.080436 4.036068 0.000000 14 H 1.080497 2.718245 1.801467 0.000000 15 H 2.719680 1.080405 3.745124 2.106345 0.000000 16 H 4.036044 1.080521 5.116424 3.744177 1.801943 17 O 4.192265 3.589946 4.868322 4.719741 4.342839 18 S 3.681055 4.136168 4.082092 4.377828 4.649358 19 O 3.448174 4.478549 3.649235 4.020070 4.676970 16 17 18 19 16 H 0.000000 17 O 3.953875 0.000000 18 S 4.782839 1.421403 0.000000 19 O 5.246802 2.601327 1.415653 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2606230 1.0312138 0.8929058 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1084967509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000203 0.000017 0.000085 Rot= 1.000000 -0.000063 -0.000028 0.000074 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) = -0.172911768937E-02 A.U. after 14 cycles NFock= 13 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=1.43D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=1.25D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.42D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.23D-04 Max=2.04D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.02D-05 Max=7.84D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.07D-05 Max=1.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.29D-06 Max=6.68D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.45D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.55D-07 Max=3.28D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=8.42D-08 Max=7.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 7 RMS=1.69D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.46D-09 Max=2.86D-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 0.000118118 0.000324119 0.000476250 2 6 0.003207449 0.000736771 0.002826509 3 6 0.001751855 0.000668978 0.001382651 4 6 0.002030792 0.000727029 0.001492269 5 6 0.004296496 0.001292788 0.002953195 6 6 0.000574066 0.000435567 0.000524597 7 1 -0.000093930 0.000017646 -0.000059445 8 1 0.000400556 0.000068943 0.000323726 9 1 0.000627662 0.000146999 0.000453285 10 1 -0.000053876 0.000009942 -0.000009024 11 6 -0.000232585 -0.000077127 -0.000754071 12 6 -0.000558616 -0.000572311 -0.000416562 13 1 -0.000035813 -0.000034344 -0.000095594 14 1 -0.000163482 -0.000029732 -0.000181168 15 1 -0.000270482 -0.000081673 -0.000176740 16 1 -0.000024701 -0.000079382 -0.000043404 17 8 -0.005574410 -0.000438173 -0.004060331 18 16 -0.004384843 -0.002006875 -0.005241356 19 8 -0.001614257 -0.001109167 0.000605213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574410 RMS 0.001708296 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 = 0.000000007 at pt 19 Maximum DWI gradient std dev = 0.004814370 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.05061 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173566 1.277203 1.627406 2 6 0 -0.075670 -0.072230 1.620502 3 6 0 0.870261 -0.778927 0.734722 4 6 0 1.524766 0.031200 -0.327776 5 6 0 1.177476 1.466053 -0.384525 6 6 0 0.469860 2.071661 0.595346 7 1 0 -0.782967 1.804181 2.361166 8 1 0 -0.610846 -0.687699 2.344992 9 1 0 1.551618 2.022326 -1.244934 10 1 0 0.293370 3.144730 0.596930 11 6 0 1.155012 -2.073892 0.949528 12 6 0 2.436508 -0.472166 -1.175292 13 1 0 0.691938 -2.663301 1.727672 14 1 0 1.862188 -2.637795 0.358365 15 1 0 2.758103 -1.503560 -1.167981 16 1 0 2.921380 0.115701 -1.941308 17 8 0 -0.940744 0.779327 -1.318968 18 16 0 -1.634996 -0.150277 -0.500493 19 8 0 -1.878547 -1.540418 -0.602627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352996 0.000000 3 C 2.472677 1.476081 0.000000 4 C 2.873950 2.523466 1.487812 0.000000 5 C 2.430811 2.820784 2.527257 1.477374 0.000000 6 C 1.452690 2.438199 2.881944 2.475573 1.351898 7 H 1.089716 2.137701 3.471445 3.962259 3.390647 8 H 2.137049 1.090917 2.189742 3.495903 3.909859 9 H 3.432463 3.904607 3.497186 2.192369 1.090746 10 H 2.183476 3.395986 3.968233 3.473540 2.136083 11 C 3.668034 2.443653 1.343190 2.489907 3.783043 12 C 4.210450 3.779875 2.489053 1.342734 2.442779 13 H 4.035681 2.704507 2.137431 3.489815 4.663549 14 H 4.591510 3.454043 2.140316 2.776361 4.226380 15 H 4.913401 4.225472 2.776566 2.140691 3.454098 16 H 4.864514 4.658768 3.488350 2.135687 2.699672 17 O 3.085055 3.180249 3.150482 2.760596 2.414877 18 S 2.949819 2.633668 2.863088 3.169678 3.245915 19 O 3.977309 3.216868 3.150288 3.758731 4.292518 6 7 8 9 10 6 C 0.000000 7 H 2.181569 0.000000 8 H 3.441402 2.497869 0.000000 9 H 2.135244 4.301376 4.990797 0.000000 10 H 1.087487 2.463352 4.308229 2.497086 0.000000 11 C 4.216692 4.559379 2.643313 4.663900 5.301016 12 C 3.670684 5.296538 4.661032 2.647710 4.562427 13 H 4.873535 4.747110 2.445677 5.615206 5.930485 14 H 4.916677 5.544295 3.723635 4.937991 5.996307 15 H 4.596475 5.994598 4.935223 3.727386 5.549452 16 H 4.033652 5.923212 5.611990 2.448756 4.745957 17 O 2.706386 3.823428 3.960505 2.786108 3.284636 18 S 3.250890 3.568606 3.071562 3.927965 3.972405 19 O 4.471830 4.601163 3.320038 4.987157 5.301581 11 12 13 14 15 11 C 0.000000 12 C 2.953408 0.000000 13 H 1.080439 4.033832 0.000000 14 H 1.080536 2.715125 1.801426 0.000000 15 H 2.716436 1.080394 3.741503 2.102115 0.000000 16 H 4.033771 1.080494 5.114164 3.740605 1.801860 17 O 4.204655 3.604540 4.878458 4.727219 4.349234 18 S 3.686055 4.139579 4.085907 4.376720 4.645023 19 O 3.449095 4.482054 3.646718 4.015076 4.671135 16 17 18 19 16 H 0.000000 17 O 3.967834 0.000000 18 S 4.786152 1.419877 0.000000 19 O 5.251104 2.602659 1.415005 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2571101 1.0235969 0.8878162 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6300492087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000202 0.000023 0.000087 Rot= 1.000000 -0.000065 -0.000030 0.000075 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) = -0.270608777419E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.43D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.26D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.22D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.90D-05 Max=7.76D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.05D-05 Max=1.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=6.09D-06 Max=6.55D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.41D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.45D-07 Max=3.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.22D-08 Max=7.95D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.63D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.30D-09 Max=2.86D-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 0.000181248 0.000301967 0.000444089 2 6 0.002896273 0.000693284 0.002510114 3 6 0.001680287 0.000606605 0.001321678 4 6 0.001934814 0.000660261 0.001413159 5 6 0.003866101 0.001147273 0.002712920 6 6 0.000613129 0.000395574 0.000536124 7 1 -0.000076476 0.000014078 -0.000050236 8 1 0.000364550 0.000068137 0.000289913 9 1 0.000561562 0.000127024 0.000422661 10 1 -0.000032778 0.000010451 -0.000001368 11 6 -0.000213331 -0.000053671 -0.000671031 12 6 -0.000523858 -0.000470745 -0.000377092 13 1 -0.000039700 -0.000031288 -0.000091915 14 1 -0.000148426 -0.000023029 -0.000160962 15 1 -0.000245743 -0.000064660 -0.000158591 16 1 -0.000032568 -0.000068982 -0.000045527 17 8 -0.005162073 -0.000403527 -0.003780818 18 16 -0.004101211 -0.001881934 -0.004889193 19 8 -0.001521802 -0.001026819 0.000576075 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162073 RMS 0.001579230 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 = 0.000000048 at pt 70 Maximum DWI gradient std dev = 0.005027237 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 = 0.30512 NET REACTION COORDINATE UP TO THIS POINT = 3.35572 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172678 1.278510 1.629487 2 6 0 -0.063009 -0.069242 1.631333 3 6 0 0.877655 -0.776030 0.740516 4 6 0 1.533060 0.034207 -0.321285 5 6 0 1.194337 1.470875 -0.372579 6 6 0 0.472746 2.073492 0.597813 7 1 0 -0.787089 1.805372 2.359055 8 1 0 -0.592597 -0.684549 2.360065 9 1 0 1.581418 2.030093 -1.225384 10 1 0 0.291870 3.145950 0.597203 11 6 0 1.154111 -2.074283 0.946737 12 6 0 2.434408 -0.474117 -1.177118 13 1 0 0.689656 -2.665134 1.722963 14 1 0 1.855246 -2.639652 0.349743 15 1 0 2.746268 -1.508516 -1.176404 16 1 0 2.919583 0.112359 -1.943971 17 8 0 -0.957833 0.777938 -1.331455 18 16 0 -1.641786 -0.153349 -0.508601 19 8 0 -1.883616 -1.543859 -0.600715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352209 0.000000 3 C 2.472772 1.475789 0.000000 4 C 2.874603 2.524055 1.487770 0.000000 5 C 2.431872 2.822861 2.527419 1.476949 0.000000 6 C 1.453588 2.438547 2.881682 2.475417 1.351112 7 H 1.089658 2.137299 3.471984 3.962870 3.391130 8 H 2.136277 1.090924 2.189281 3.496379 3.912331 9 H 3.433950 3.907964 3.497766 2.191642 1.090794 10 H 2.183746 3.396002 3.968074 3.473776 2.135604 11 C 3.669842 2.443408 1.343286 2.489420 3.782904 12 C 4.212556 3.780002 2.488363 1.342860 2.442960 13 H 4.037907 2.704359 2.137583 3.489516 4.663965 14 H 4.593714 3.453864 2.140438 2.775537 4.225515 15 H 4.915362 4.224563 2.775398 2.140817 3.454185 16 H 4.867401 4.659575 3.487861 2.135806 2.700243 17 O 3.103903 3.208821 3.174413 2.788929 2.455899 18 S 2.963093 2.660625 2.880210 3.185892 3.271116 19 O 3.983325 3.235914 3.164345 3.773864 4.314448 6 7 8 9 10 6 C 0.000000 7 H 2.181982 0.000000 8 H 3.441988 2.497505 0.000000 9 H 2.134264 4.302154 4.995104 0.000000 10 H 1.087604 2.462808 4.308444 2.495976 0.000000 11 C 4.217825 4.562304 2.641940 4.663326 5.302497 12 C 3.672712 5.298928 4.660334 2.645939 4.565476 13 H 4.875202 4.750875 2.443929 5.615439 5.932476 14 H 4.917985 5.547747 3.722332 4.935841 5.998214 15 H 4.598645 5.997161 4.932906 3.725726 5.552820 16 H 4.036548 5.926360 5.612058 2.446377 4.750276 17 O 2.728936 3.834662 3.987428 2.833185 3.299842 18 S 3.264080 3.576387 3.100358 3.958565 3.980854 19 O 4.480417 4.602168 3.342359 5.016951 5.306793 11 12 13 14 15 11 C 0.000000 12 C 2.951348 0.000000 13 H 1.080440 4.031772 0.000000 14 H 1.080571 2.712246 1.801383 0.000000 15 H 2.713445 1.080388 3.738148 2.098217 0.000000 16 H 4.031686 1.080468 5.112088 3.737312 1.801786 17 O 4.217302 3.619221 4.888603 4.734951 4.355717 18 S 3.691211 4.143087 4.089568 4.375807 4.640846 19 O 3.450180 4.485746 3.643963 4.010389 4.665671 16 17 18 19 16 H 0.000000 17 O 3.981523 0.000000 18 S 4.789256 1.418512 0.000000 19 O 5.255294 2.604188 1.414385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2537322 1.0158976 0.8826532 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1521626167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000204 0.000031 0.000092 Rot= 1.000000 -0.000067 -0.000031 0.000075 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) = -0.360329313207E-02 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.44D-02 Max=1.71D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.41D-03 Max=1.27D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.21D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.80D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.04D-05 Max=1.65D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.91D-06 Max=6.41D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.37D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.37D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=8.05D-08 Max=7.93D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.58D-08 Max=1.09D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.15D-09 Max=2.84D-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 0.000244444 0.000277029 0.000419362 2 6 0.002598707 0.000641979 0.002217731 3 6 0.001584973 0.000542648 0.001240715 4 6 0.001819044 0.000594512 0.001318694 5 6 0.003478265 0.001017080 0.002480776 6 6 0.000658487 0.000358573 0.000547014 7 1 -0.000059916 0.000011234 -0.000041730 8 1 0.000327525 0.000065583 0.000256765 9 1 0.000499649 0.000109143 0.000390275 10 1 -0.000013547 0.000010879 0.000006414 11 6 -0.000187095 -0.000027951 -0.000578540 12 6 -0.000476957 -0.000370025 -0.000330922 13 1 -0.000040892 -0.000026747 -0.000085164 14 1 -0.000132535 -0.000017096 -0.000140009 15 1 -0.000220791 -0.000048810 -0.000141279 16 1 -0.000036363 -0.000057421 -0.000044146 17 8 -0.004786645 -0.000385471 -0.003522175 18 16 -0.003833108 -0.001751671 -0.004531340 19 8 -0.001423242 -0.000943468 0.000537560 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786645 RMS 0.001455921 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 = 0.000000077 at pt 69 Maximum DWI gradient std dev = 0.005258656 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.66084 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.171386 1.279837 1.631637 2 6 0 -0.050638 -0.066256 1.641749 3 6 0 0.885211 -0.773176 0.746411 4 6 0 1.541513 0.037171 -0.314686 5 6 0 1.210900 1.475519 -0.360690 6 6 0 0.476113 2.075314 0.600592 7 1 0 -0.790593 1.806483 2.357214 8 1 0 -0.574814 -0.681288 2.374617 9 1 0 1.610499 2.037576 -1.205871 10 1 0 0.291362 3.147214 0.597958 11 6 0 1.153279 -2.074586 0.944160 12 6 0 2.432377 -0.475766 -1.178874 13 1 0 0.687167 -2.666858 1.718306 14 1 0 1.848569 -2.641325 0.341601 15 1 0 2.734770 -1.512953 -1.184625 16 1 0 2.917518 0.109394 -1.946719 17 8 0 -0.975142 0.776485 -1.344176 18 16 0 -1.648721 -0.156464 -0.516779 19 8 0 -1.888778 -1.547311 -0.598783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351536 0.000000 3 C 2.472829 1.475526 0.000000 4 C 2.875137 2.524536 1.487724 0.000000 5 C 2.432770 2.824590 2.527523 1.476572 0.000000 6 C 1.454336 2.438811 2.881409 2.475245 1.350455 7 H 1.089604 2.136955 3.472412 3.963362 3.391535 8 H 2.135600 1.090927 2.188874 3.496767 3.914396 9 H 3.435220 3.910809 3.498253 2.191025 1.090834 10 H 2.183971 3.396006 3.967890 3.473926 2.135210 11 C 3.671446 2.443243 1.343367 2.488963 3.782750 12 C 4.214344 3.780076 2.487750 1.342968 2.443143 13 H 4.039929 2.704320 2.137717 3.489232 4.664312 14 H 4.595642 3.453745 2.140540 2.774768 4.224718 15 H 4.916986 4.223721 2.774355 2.140921 3.454275 16 H 4.869897 4.660247 3.487428 2.135916 2.700802 17 O 3.123276 3.237387 3.198893 2.817798 2.496932 18 S 2.976772 2.687239 2.897722 3.202489 3.296235 19 O 3.989608 3.254576 3.178655 3.789221 4.336149 6 7 8 9 10 6 C 0.000000 7 H 2.182323 0.000000 8 H 3.442451 2.497172 0.000000 9 H 2.133440 4.302816 4.998771 0.000000 10 H 1.087708 2.462351 4.308621 2.495039 0.000000 11 C 4.218799 4.564872 2.640794 4.662785 5.303768 12 C 3.674436 5.300954 4.659693 2.644448 4.568048 13 H 4.876682 4.754236 2.442505 5.615608 5.934247 14 H 4.919085 5.550754 3.721248 4.933910 5.999817 15 H 4.600456 5.999289 4.930844 3.724338 5.555628 16 H 4.039071 5.929084 5.612086 2.444390 4.753991 17 O 2.752312 3.846459 4.014323 2.880107 3.316063 18 S 3.277846 3.584603 3.128720 3.988882 3.990094 19 O 4.489390 4.603462 3.364164 5.046277 5.312605 11 12 13 14 15 11 C 0.000000 12 C 2.949506 0.000000 13 H 1.080439 4.029925 0.000000 14 H 1.080601 2.709671 1.801340 0.000000 15 H 2.710770 1.080385 3.735129 2.094742 0.000000 16 H 4.029825 1.080444 5.110230 3.734369 1.801719 17 O 4.230279 3.634095 4.898845 4.743059 4.362388 18 S 3.696585 4.146769 4.093172 4.375202 4.636926 19 O 3.451492 4.489665 3.641123 4.006114 4.660643 16 17 18 19 16 H 0.000000 17 O 3.995106 0.000000 18 S 4.792281 1.417283 0.000000 19 O 5.259476 2.605834 1.413792 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2504983 1.0080991 0.8774120 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6743428740 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000210 0.000042 0.000101 Rot= 1.000000 -0.000068 -0.000031 0.000074 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) = -0.442500484826E-02 A.U. after 14 cycles NFock= 13 Conv=0.44D-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=1.44D-02 Max=1.74D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.42D-03 Max=1.28D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.81D-05 Max=7.63D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.03D-05 Max=1.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.73D-06 Max=6.28D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.34D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.29D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.89D-08 Max=7.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 6 RMS=1.53D-08 Max=1.07D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.00D-09 Max=2.83D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305916 0.000252916 0.000402212 2 6 0.002317851 0.000586291 0.001948939 3 6 0.001474484 0.000480458 0.001146915 4 6 0.001691226 0.000531487 0.001215300 5 6 0.003127867 0.000899966 0.002258825 6 6 0.000706202 0.000325927 0.000559063 7 1 -0.000044290 0.000009168 -0.000033542 8 1 0.000290698 0.000061654 0.000225025 9 1 0.000442582 0.000093314 0.000357350 10 1 0.000004064 0.000011476 0.000014369 11 6 -0.000154102 -0.000002180 -0.000482350 12 6 -0.000420330 -0.000275610 -0.000280708 13 1 -0.000039711 -0.000021447 -0.000076310 14 1 -0.000116239 -0.000011996 -0.000119263 15 1 -0.000196263 -0.000034576 -0.000124905 16 1 -0.000036630 -0.000045739 -0.000040229 17 8 -0.004446353 -0.000379009 -0.003284753 18 16 -0.003584333 -0.001619938 -0.004178668 19 8 -0.001322638 -0.000862162 0.000492729 ------------------------------------------------------------------- Cartesian Forces: Max 0.004446353 RMS 0.001339793 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005465872 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 3.96595 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169635 1.281174 1.633900 2 6 0 -0.038598 -0.063297 1.651732 3 6 0 0.892850 -0.770387 0.752336 4 6 0 1.550058 0.040078 -0.308044 5 6 0 1.227185 1.479997 -0.348879 6 6 0 0.480043 2.077134 0.603720 7 1 0 -0.793400 1.807537 2.355693 8 1 0 -0.557655 -0.677970 2.388530 9 1 0 1.638800 2.044764 -1.186494 10 1 0 0.291943 3.148541 0.599288 11 6 0 1.152568 -2.074779 0.941858 12 6 0 2.430482 -0.477086 -1.180513 13 1 0 0.684589 -2.668402 1.713840 14 1 0 1.842259 -2.642804 0.334053 15 1 0 2.723708 -1.516845 -1.192600 16 1 0 2.915346 0.106882 -1.949410 17 8 0 -0.992736 0.774924 -1.357176 18 16 0 -1.655825 -0.159610 -0.525006 19 8 0 -1.894014 -1.550767 -0.596860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350959 0.000000 3 C 2.472839 1.475291 0.000000 4 C 2.875553 2.524923 1.487677 0.000000 5 C 2.433526 2.826023 2.527584 1.476238 0.000000 6 C 1.454959 2.439009 2.881124 2.475044 1.349904 7 H 1.089553 2.136657 3.472734 3.963735 3.391866 8 H 2.135011 1.090924 2.188523 3.497078 3.916106 9 H 3.436296 3.913197 3.498654 2.190505 1.090865 10 H 2.184156 3.395998 3.967683 3.473995 2.134886 11 C 3.672814 2.443125 1.343433 2.488549 3.782592 12 C 4.215805 3.780105 2.487217 1.343060 2.443299 13 H 4.041688 2.704336 2.137831 3.488971 4.664594 14 H 4.597273 3.453659 2.140627 2.774081 4.224002 15 H 4.918276 4.222956 2.773449 2.141005 3.454345 16 H 4.871979 4.660791 3.487051 2.136014 2.701301 17 O 3.143297 3.265964 3.223889 2.847188 2.538078 18 S 2.990902 2.713464 2.915543 3.219414 3.321306 19 O 3.996206 3.272813 3.193107 3.804712 4.357626 6 7 8 9 10 6 C 0.000000 7 H 2.182601 0.000000 8 H 3.442814 2.496878 0.000000 9 H 2.132752 4.303366 5.001849 0.000000 10 H 1.087802 2.461955 4.308758 2.494266 0.000000 11 C 4.219599 4.567067 2.639848 4.662289 5.304819 12 C 3.675832 5.302610 4.659119 2.643203 4.570144 13 H 4.877942 4.757147 2.441351 5.615727 5.935758 14 H 4.919977 5.553310 3.720354 4.932215 6.001125 15 H 4.601900 6.000995 4.929051 3.723186 5.557892 16 H 4.041172 5.931352 5.612081 2.442744 4.757078 17 O 2.776679 3.858940 4.041103 2.926877 3.333498 18 S 3.292261 3.593309 3.156481 4.018878 4.000213 19 O 4.498801 4.605119 3.385290 5.075065 5.319086 11 12 13 14 15 11 C 0.000000 12 C 2.947906 0.000000 13 H 1.080439 4.028311 0.000000 14 H 1.080626 2.707443 1.801296 0.000000 15 H 2.708447 1.080382 3.732491 2.091747 0.000000 16 H 4.028208 1.080423 5.108608 3.731821 1.801659 17 O 4.243666 3.649269 4.909283 4.751665 4.369353 18 S 3.702247 4.150709 4.096829 4.375023 4.633365 19 O 3.453101 4.493852 3.638357 4.002360 4.656115 16 17 18 19 16 H 0.000000 17 O 4.008757 0.000000 18 S 4.795367 1.416173 0.000000 19 O 5.263757 2.607532 1.413228 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2474128 1.0001860 0.8720852 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1960052953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000220 0.000054 0.000114 Rot= 1.000000 -0.000068 -0.000030 0.000073 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) = -0.517615334280E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-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=1.44D-02 Max=1.78D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.20D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.85D-05 Max=7.58D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.02D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.56D-06 Max=6.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.31D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.21D-07 Max=3.20D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.74D-08 Max=7.85D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.48D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.87D-09 Max=2.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363974 0.000231862 0.000392089 2 6 0.002055487 0.000528874 0.001703136 3 6 0.001355804 0.000422288 0.001046327 4 6 0.001557429 0.000472391 0.001108229 5 6 0.002810148 0.000794177 0.002048064 6 6 0.000752727 0.000298341 0.000572729 7 1 -0.000029704 0.000007877 -0.000025506 8 1 0.000254909 0.000056683 0.000195171 9 1 0.000390502 0.000079413 0.000324629 10 1 0.000020101 0.000012348 0.000022378 11 6 -0.000115230 0.000021904 -0.000387191 12 6 -0.000356843 -0.000191135 -0.000228792 13 1 -0.000036592 -0.000016009 -0.000066261 14 1 -0.000099859 -0.000007706 -0.000099432 15 1 -0.000172561 -0.000022237 -0.000109466 16 1 -0.000034106 -0.000034712 -0.000034700 17 8 -0.004137398 -0.000380031 -0.003066445 18 16 -0.003355689 -0.001489665 -0.003839260 19 8 -0.001223100 -0.000784665 0.000444301 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137398 RMS 0.001231591 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 = 0.000000093 at pt 69 Maximum DWI gradient std dev = 0.005617199 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 4.27105 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167374 1.282523 1.636322 2 6 0 -0.026936 -0.060386 1.661257 3 6 0 0.900500 -0.767681 0.758226 4 6 0 1.558629 0.042915 -0.301417 5 6 0 1.243195 1.484313 -0.337178 6 6 0 0.484610 2.078966 0.607239 7 1 0 -0.795425 1.808560 2.354555 8 1 0 -0.541269 -0.674648 2.401693 9 1 0 1.666253 2.051643 -1.167355 10 1 0 0.293711 3.149956 0.601290 11 6 0 1.152037 -2.074845 0.939887 12 6 0 2.428791 -0.478065 -1.181992 13 1 0 0.682047 -2.669713 1.709686 14 1 0 1.836425 -2.644075 0.327200 15 1 0 2.713175 -1.520183 -1.200274 16 1 0 2.913225 0.104866 -1.951919 17 8 0 -1.010669 0.773219 -1.370487 18 16 0 -1.663118 -0.162774 -0.533268 19 8 0 -1.899310 -1.554218 -0.594975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350463 0.000000 3 C 2.472801 1.475083 0.000000 4 C 2.875855 2.525228 1.487630 0.000000 5 C 2.434158 2.827202 2.527613 1.475942 0.000000 6 C 1.455478 2.439152 2.880827 2.474808 1.349439 7 H 1.089505 2.136398 3.472960 3.963995 3.392129 8 H 2.134504 1.090917 2.188227 3.497323 3.917504 9 H 3.437199 3.915176 3.498975 2.190073 1.090887 10 H 2.184307 3.395974 3.967455 3.473989 2.134621 11 C 3.673934 2.443031 1.343485 2.488185 3.782435 12 C 4.216946 3.780094 2.486763 1.343136 2.443414 13 H 4.043151 2.704365 2.137925 3.488737 4.664812 14 H 4.598607 3.453588 2.140699 2.773490 4.223376 15 H 4.919248 4.222272 2.772683 2.141074 3.454384 16 H 4.873647 4.661212 3.486729 2.136100 2.701714 17 O 3.164085 3.294557 3.249363 2.877073 2.579396 18 S 3.005537 2.739254 2.933599 3.236621 3.346341 19 O 4.003172 3.290577 3.207604 3.820255 4.378866 6 7 8 9 10 6 C 0.000000 7 H 2.182825 0.000000 8 H 3.443092 2.496626 0.000000 9 H 2.132184 4.303812 5.004389 0.000000 10 H 1.087886 2.461605 4.308855 2.493645 0.000000 11 C 4.220221 4.568888 2.639075 4.661844 5.305650 12 C 3.676900 5.303903 4.658615 2.642177 4.571782 13 H 4.878968 4.759592 2.440422 5.615801 5.936994 14 H 4.920665 5.555427 3.719623 4.930762 6.002157 15 H 4.602986 6.002301 4.927525 3.722239 5.559643 16 H 4.042836 5.933159 5.612050 2.441397 4.759548 17 O 2.802184 3.872234 4.067677 2.973473 3.352341 18 S 3.307399 3.602578 3.183481 4.048508 4.011306 19 O 4.508705 4.607229 3.405574 5.103243 5.326316 11 12 13 14 15 11 C 0.000000 12 C 2.946553 0.000000 13 H 1.080439 4.026939 0.000000 14 H 1.080646 2.705579 1.801254 0.000000 15 H 2.706491 1.080379 3.730251 2.089259 0.000000 16 H 4.026843 1.080404 5.107230 3.729686 1.801603 17 O 4.257534 3.664850 4.920014 4.760881 4.376720 18 S 3.708275 4.154993 4.100657 4.375393 4.630270 19 O 3.455079 4.498349 3.635821 3.999239 4.652157 16 17 18 19 16 H 0.000000 17 O 4.022648 0.000000 18 S 4.798658 1.415171 0.000000 19 O 5.268239 2.609227 1.412696 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2444763 0.9921472 0.8666654 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7166150022 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000236 0.000067 0.000130 Rot= 1.000000 -0.000068 -0.000029 0.000072 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) = -0.586200391672E-02 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.44D-02 Max=1.81D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.89D-05 Max=7.53D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.72D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.41D-06 Max=6.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.28D-06 Max=1.38D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.15D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.61D-08 Max=7.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.44D-08 Max=1.06D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.74D-09 Max=2.78D-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. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000417076 0.000214928 0.000387893 2 6 0.001812741 0.000471784 0.001479836 3 6 0.001234461 0.000369492 0.000943875 4 6 0.001422323 0.000418002 0.001001610 5 6 0.002521167 0.000698395 0.001848967 6 6 0.000794913 0.000275896 0.000587436 7 1 -0.000016290 0.000007301 -0.000017604 8 1 0.000220795 0.000050995 0.000167529 9 1 0.000343316 0.000067318 0.000292584 10 1 0.000034477 0.000013483 0.000030228 11 6 -0.000071933 0.000043070 -0.000296719 12 6 -0.000289524 -0.000118621 -0.000177213 13 1 -0.000032011 -0.000010893 -0.000055787 14 1 -0.000083691 -0.000004171 -0.000081020 15 1 -0.000149964 -0.000011926 -0.000094950 16 1 -0.000029576 -0.000024855 -0.000028341 17 8 -0.003855044 -0.000385195 -0.002864055 18 16 -0.003146284 -0.001363128 -0.003518820 19 8 -0.001126952 -0.000711874 0.000394552 ------------------------------------------------------------------- Cartesian Forces: Max 0.003855044 RMS 0.001131588 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 = 0.000000090 at pt 69 Maximum DWI gradient std dev = 0.005689127 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 4.57615 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164558 1.283893 1.638952 2 6 0 -0.015698 -0.057545 1.670300 3 6 0 0.908098 -0.765069 0.764023 4 6 0 1.567168 0.045672 -0.294859 5 6 0 1.258912 1.488468 -0.325626 6 6 0 0.489872 2.080826 0.611188 7 1 0 -0.796590 1.809586 2.353869 8 1 0 -0.525795 -0.671372 2.414001 9 1 0 1.692780 2.058198 -1.148565 10 1 0 0.296752 3.151487 0.604056 11 6 0 1.151749 -2.074772 0.938288 12 6 0 2.427368 -0.478703 -1.183266 13 1 0 0.679668 -2.670758 1.705941 14 1 0 1.831179 -2.645126 0.321119 15 1 0 2.703268 -1.522972 -1.207582 16 1 0 2.911300 0.103361 -1.954142 17 8 0 -1.028972 0.771341 -1.384126 18 16 0 -1.670622 -0.165943 -0.541550 19 8 0 -1.904652 -1.557658 -0.593151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350036 0.000000 3 C 2.472718 1.474899 0.000000 4 C 2.876055 2.525464 1.487583 0.000000 5 C 2.434683 2.828163 2.527614 1.475680 0.000000 6 C 1.455912 2.439251 2.880518 2.474538 1.349048 7 H 1.089461 2.136173 3.473099 3.964153 3.392329 8 H 2.134070 1.090906 2.187981 3.497510 3.918628 9 H 3.437950 3.916793 3.499222 2.189716 1.090900 10 H 2.184427 3.395936 3.967208 3.473916 2.134406 11 C 3.674809 2.442945 1.343524 2.487872 3.782280 12 C 4.217788 3.780051 2.486387 1.343198 2.443481 13 H 4.044313 2.704383 2.137999 3.488531 4.664970 14 H 4.599656 3.453522 2.140760 2.772998 4.222839 15 H 4.919926 4.221665 2.772053 2.141128 3.454386 16 H 4.874923 4.661522 3.486460 2.136174 2.702031 17 O 3.185737 3.323146 3.275263 2.907412 2.620899 18 S 3.020735 2.764563 2.951825 3.254063 3.371331 19 O 4.010563 3.307824 3.222062 3.835776 4.399840 6 7 8 9 10 6 C 0.000000 7 H 2.183001 0.000000 8 H 3.443299 2.496416 0.000000 9 H 2.131720 4.304163 5.006447 0.000000 10 H 1.087962 2.461289 4.308913 2.493162 0.000000 11 C 4.220671 4.570353 2.638450 4.661450 5.306271 12 C 3.677654 5.304856 4.658179 2.641343 4.572999 13 H 4.879759 4.761578 2.439680 5.615837 5.937955 14 H 4.921164 5.557130 3.719031 4.929541 6.002935 15 H 4.603738 6.003239 4.926250 3.721472 5.560928 16 H 4.044081 5.934527 5.611997 2.440314 4.761439 17 O 2.828943 3.886459 4.093945 3.019838 3.372760 18 S 3.323328 3.612493 3.209575 4.077713 4.023471 19 O 4.519153 4.609887 3.424867 5.130732 5.334372 11 12 13 14 15 11 C 0.000000 12 C 2.945443 0.000000 13 H 1.080440 4.025801 0.000000 14 H 1.080660 2.704071 1.801213 0.000000 15 H 2.704895 1.080375 3.728403 2.087270 0.000000 16 H 4.025722 1.080388 5.106087 3.727956 1.801552 17 O 4.271945 3.680930 4.931127 4.770804 4.384593 18 S 3.714745 4.159705 4.104775 4.376431 4.627747 19 O 3.457499 4.503196 3.633666 3.996862 4.648833 16 17 18 19 16 H 0.000000 17 O 4.036937 0.000000 18 S 4.802286 1.414267 0.000000 19 O 5.273013 2.610880 1.412198 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2416865 0.9839775 0.8611462 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.2357985210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000255 0.000080 0.000150 Rot= 1.000000 -0.000068 -0.000027 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) = -0.648792489909E-02 A.U. after 13 cycles NFock= 12 Conv=0.98D-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=1.45D-02 Max=1.84D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.30D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.19D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=7.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.01D-05 Max=1.73D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.26D-06 Max=5.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.26D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.08D-07 Max=3.16D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.48D-08 Max=7.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.40D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.63D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000463886 0.000202233 0.000388171 2 6 0.001590416 0.000416637 0.001278710 3 6 0.001114721 0.000322699 0.000843387 4 6 0.001289461 0.000368765 0.000898550 5 6 0.002257872 0.000611753 0.001661853 6 6 0.000830053 0.000258120 0.000601905 7 1 -0.000004178 0.000007334 -0.000009919 8 1 0.000188882 0.000044913 0.000142327 9 1 0.000300821 0.000056853 0.000261575 10 1 0.000047043 0.000014769 0.000037651 11 6 -0.000026083 0.000060584 -0.000213532 12 6 -0.000221322 -0.000058776 -0.000127748 13 1 -0.000026449 -0.000006396 -0.000045490 14 1 -0.000068044 -0.000001321 -0.000064356 15 1 -0.000128686 -0.000003653 -0.000081382 16 1 -0.000023790 -0.000016446 -0.000021771 17 8 -0.003594365 -0.000391859 -0.002674178 18 16 -0.002954385 -0.001242039 -0.003221029 19 8 -0.001035856 -0.000644169 0.000345278 ------------------------------------------------------------------- Cartesian Forces: Max 0.003594365 RMS 0.001039714 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 = 0.000000083 at pt 69 Maximum DWI gradient std dev = 0.005668333 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 4.88124 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161151 1.285295 1.641835 2 6 0 -0.004923 -0.054789 1.678840 3 6 0 0.915589 -0.762559 0.769680 4 6 0 1.575620 0.048339 -0.288419 5 6 0 1.274307 1.492460 -0.314265 6 6 0 0.495868 2.082729 0.615601 7 1 0 -0.796823 1.810645 2.353707 8 1 0 -0.511354 -0.668191 2.425371 9 1 0 1.718297 2.064414 -1.130241 10 1 0 0.301130 3.153161 0.607663 11 6 0 1.151763 -2.074552 0.937092 12 6 0 2.426273 -0.479014 -1.184298 13 1 0 0.677573 -2.671522 1.702680 14 1 0 1.826625 -2.645944 0.315866 15 1 0 2.694076 -1.525232 -1.214454 16 1 0 2.909701 0.102355 -1.955996 17 8 0 -1.047657 0.769270 -1.398092 18 16 0 -1.678354 -0.169107 -0.549846 19 8 0 -1.910031 -1.561079 -0.591414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349667 0.000000 3 C 2.472596 1.474738 0.000000 4 C 2.876163 2.525640 1.487538 0.000000 5 C 2.435115 2.828936 2.527594 1.475448 0.000000 6 C 1.456272 2.439313 2.880203 2.474239 1.348716 7 H 1.089419 2.135976 3.473165 3.964220 3.392476 8 H 2.133701 1.090891 2.187780 3.497646 3.919516 9 H 3.438568 3.918091 3.499402 2.189424 1.090905 10 H 2.184522 3.395884 3.966948 3.473789 2.134233 11 C 3.675457 2.442859 1.343551 2.487609 3.782128 12 C 4.218362 3.779979 2.486081 1.343247 2.443501 13 H 4.045190 2.704378 2.138054 3.488352 4.665073 14 H 4.600444 3.453455 2.140811 2.772602 4.222382 15 H 4.920343 4.221132 2.771548 2.141171 3.454353 16 H 4.875844 4.661733 3.486240 2.136235 2.702255 17 O 3.208321 3.351697 3.301525 2.938145 2.662555 18 S 3.036553 2.789351 2.970164 3.271693 3.396249 19 O 4.018436 3.324515 3.236408 3.851207 4.420512 6 7 8 9 10 6 C 0.000000 7 H 2.183138 0.000000 8 H 3.443446 2.496248 0.000000 9 H 2.131345 4.304430 5.008078 0.000000 10 H 1.088031 2.460999 4.308935 2.492798 0.000000 11 C 4.220964 4.571493 2.637951 4.661101 5.306702 12 C 3.678129 5.305504 4.657806 2.640678 4.573845 13 H 4.880333 4.763139 2.439091 5.615837 5.938661 14 H 4.921494 5.558458 3.718556 4.928532 6.003490 15 H 4.604194 6.003852 4.925204 3.720860 5.561804 16 H 4.044945 5.935496 5.611927 2.439464 4.762814 17 O 2.857027 3.901714 4.119803 3.065884 3.394881 18 S 3.340100 3.623138 3.234639 4.106423 4.036786 19 O 4.530184 4.613187 3.443042 5.157450 5.343321 11 12 13 14 15 11 C 0.000000 12 C 2.944556 0.000000 13 H 1.080442 4.024883 0.000000 14 H 1.080670 2.702898 1.801173 0.000000 15 H 2.703633 1.080370 3.726921 2.085749 0.000000 16 H 4.024826 1.080375 5.105163 3.726602 1.801505 17 O 4.286940 3.697582 4.942696 4.781509 4.393066 18 S 3.721729 4.164917 4.109300 4.378248 4.625897 19 O 3.460429 4.508426 3.632030 3.995332 4.646210 16 17 18 19 16 H 0.000000 17 O 4.051754 0.000000 18 S 4.806370 1.413453 0.000000 19 O 5.278154 2.612459 1.411733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2390385 0.9756782 0.8555238 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7534173384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000279 0.000093 0.000171 Rot= 1.000000 -0.000067 -0.000024 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) = -0.705920703706E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-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=1.45D-02 Max=1.87D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.46D-03 Max=1.31D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=2.00D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.98D-05 Max=7.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.00D-05 Max=1.74D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.12D-06 Max=5.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.24D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=3.03D-07 Max=3.19D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.36D-08 Max=7.65D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.36D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.53D-09 Max=2.73D-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 0.000503296 0.000193175 0.000391293 2 6 0.001389110 0.000364745 0.001099501 3 6 0.000999796 0.000281983 0.000747734 4 6 0.001161559 0.000324775 0.000801233 5 6 0.002017933 0.000533685 0.001487072 6 6 0.000855992 0.000244139 0.000614420 7 1 0.000006530 0.000007825 -0.000002583 8 1 0.000159624 0.000038760 0.000119708 9 1 0.000262786 0.000047906 0.000231915 10 1 0.000057649 0.000016038 0.000044354 11 6 0.000020212 0.000074159 -0.000139294 12 6 -0.000154935 -0.000011306 -0.000081850 13 1 -0.000020348 -0.000002665 -0.000035787 14 1 -0.000053238 0.000000920 -0.000049632 15 1 -0.000108913 0.000002676 -0.000068829 16 1 -0.000017398 -0.000009574 -0.000015431 17 8 -0.003350763 -0.000397996 -0.002493778 18 16 -0.002777999 -0.001127701 -0.002947819 19 8 -0.000950893 -0.000581543 0.000297774 ------------------------------------------------------------------- Cartesian Forces: Max 0.003350763 RMS 0.000955643 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 = 0.000000075 at pt 69 Maximum DWI gradient std dev = 0.005551688 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 5.18633 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157131 1.286746 1.645012 2 6 0 0.005358 -0.052131 1.686865 3 6 0 0.922927 -0.760156 0.775161 4 6 0 1.583936 0.050910 -0.282137 5 6 0 1.289341 1.496286 -0.303144 6 6 0 0.502613 2.084690 0.620501 7 1 0 -0.796073 1.811770 2.354131 8 1 0 -0.498030 -0.665146 2.435744 9 1 0 1.742726 2.070275 -1.112495 10 1 0 0.306873 3.154999 0.612163 11 6 0 1.152135 -2.074185 0.936315 12 6 0 2.425554 -0.479022 -1.185058 13 1 0 0.675872 -2.672004 1.699955 14 1 0 1.822854 -2.646523 0.311475 15 1 0 2.685678 -1.526993 -1.220824 16 1 0 2.908532 0.101817 -1.957421 17 8 0 -1.066706 0.766992 -1.412360 18 16 0 -1.686325 -0.172253 -0.558151 19 8 0 -1.915439 -1.564475 -0.589782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349350 0.000000 3 C 2.472442 1.474597 0.000000 4 C 2.876197 2.525767 1.487495 0.000000 5 C 2.435467 2.829549 2.527555 1.475242 0.000000 6 C 1.456571 2.439344 2.879884 2.473919 1.348436 7 H 1.089379 2.135804 3.473170 3.964212 3.392579 8 H 2.133390 1.090874 2.187619 3.497741 3.920203 9 H 3.439072 3.919117 3.499523 2.189189 1.090904 10 H 2.184593 3.395818 3.966678 3.473620 2.134095 11 C 3.675906 2.442770 1.343570 2.487389 3.781977 12 C 4.218707 3.779885 2.485837 1.343285 2.443480 13 H 4.045814 2.704347 2.138093 3.488198 4.665125 14 H 4.601006 3.453383 2.140853 2.772291 4.221996 15 H 4.920539 4.220663 2.771154 2.141202 3.454289 16 H 4.876460 4.661860 3.486062 2.136287 2.702398 17 O 3.231871 3.380160 3.328073 2.969189 2.704290 18 S 3.053038 2.813596 2.988570 3.289467 3.421058 19 O 4.026837 3.340624 3.250588 3.866490 4.440837 6 7 8 9 10 6 C 0.000000 7 H 2.183241 0.000000 8 H 3.443544 2.496118 0.000000 9 H 2.131047 4.304628 5.009343 0.000000 10 H 1.088093 2.460733 4.308925 2.492538 0.000000 11 C 4.221120 4.572347 2.637559 4.660791 5.306968 12 C 3.678364 5.305890 4.657488 2.640158 4.574377 13 H 4.880714 4.764325 2.438628 5.615805 5.939143 14 H 4.921677 5.559459 3.718181 4.927707 6.003854 15 H 4.604401 6.004185 4.924355 3.720381 5.562339 16 H 4.045480 5.936119 5.611844 2.438818 4.763750 17 O 2.886453 3.918067 4.145156 3.111491 3.418770 18 S 3.357746 3.634595 3.258589 4.134564 4.051306 19 O 4.541824 4.617211 3.460007 5.183321 5.353203 11 12 13 14 15 11 C 0.000000 12 C 2.943870 0.000000 13 H 1.080444 4.024159 0.000000 14 H 1.080675 2.702021 1.801136 0.000000 15 H 2.702670 1.080365 3.725765 2.084647 0.000000 16 H 4.024130 1.080364 5.104434 3.725581 1.801461 17 O 4.302536 3.714848 4.954773 4.793041 4.402209 18 S 3.729294 4.170692 4.114337 4.380936 4.624811 19 O 3.463927 4.514065 3.631034 3.994737 4.644341 16 17 18 19 16 H 0.000000 17 O 4.067194 0.000000 18 S 4.811006 1.412721 0.000000 19 O 5.283717 2.613948 1.411303 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2365257 0.9672575 0.8497981 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2695945118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000307 0.000106 0.000195 Rot= 1.000000 -0.000067 -0.000021 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) = -0.758091646281E-02 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.90D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.47D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.13D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.18D-04 Max=1.99D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.03D-05 Max=7.72D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.99D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.99D-06 Max=5.61D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.21D-06 Max=1.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.97D-07 Max=3.22D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.24D-08 Max=7.56D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.33D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.44D-09 Max=2.70D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534537 0.000186721 0.000395648 2 6 0.001209193 0.000317141 0.000941872 3 6 0.000892047 0.000247029 0.000658951 4 6 0.001040635 0.000285933 0.000711108 5 6 0.001799576 0.000463804 0.001325008 6 6 0.000871275 0.000232840 0.000623226 7 1 0.000015764 0.000008604 0.000004238 8 1 0.000133381 0.000032847 0.000099732 9 1 0.000228942 0.000040332 0.000203908 10 1 0.000066152 0.000017101 0.000050067 11 6 0.000064829 0.000083865 -0.000074886 12 6 -0.000092665 0.000024772 -0.000040665 13 1 -0.000014110 0.000000273 -0.000026956 14 1 -0.000039605 0.000002626 -0.000036908 15 1 -0.000090798 0.000007241 -0.000057369 16 1 -0.000010952 -0.000004181 -0.000009632 17 8 -0.003120327 -0.000402132 -0.002320539 18 16 -0.002615207 -0.001020963 -0.002699693 19 8 -0.000872666 -0.000523854 0.000252891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003120327 RMS 0.000878871 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 = 0.000000066 at pt 69 Maximum DWI gradient std dev = 0.005349004 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 = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.49141 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152488 1.288257 1.648516 2 6 0 0.015132 -0.049579 1.694380 3 6 0 0.930078 -0.757860 0.780440 4 6 0 1.592075 0.053382 -0.276046 5 6 0 1.303975 1.499942 -0.292308 6 6 0 0.510096 2.086720 0.625891 7 1 0 -0.794306 1.812988 2.355193 8 1 0 -0.485867 -0.662270 2.445097 9 1 0 1.765998 2.075774 -1.095432 10 1 0 0.313967 3.157016 0.617576 11 6 0 1.152907 -2.073673 0.935965 12 6 0 2.425246 -0.478755 -1.185525 13 1 0 0.674656 -2.672216 1.697796 14 1 0 1.819931 -2.646858 0.307951 15 1 0 2.678136 -1.528294 -1.226636 16 1 0 2.907871 0.101701 -1.958382 17 8 0 -1.086080 0.764506 -1.426889 18 16 0 -1.694546 -0.175372 -0.566467 19 8 0 -1.920875 -1.567836 -0.588275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349076 0.000000 3 C 2.472266 1.474474 0.000000 4 C 2.876171 2.525853 1.487453 0.000000 5 C 2.435753 2.830028 2.527500 1.475060 0.000000 6 C 1.456819 2.439350 2.879566 2.473587 1.348199 7 H 1.089342 2.135655 3.473126 3.964146 3.392645 8 H 2.133129 1.090855 2.187491 3.497802 3.920724 9 H 3.439480 3.919912 3.499591 2.188998 1.090897 10 H 2.184646 3.395742 3.966405 3.473423 2.133986 11 C 3.676189 2.442679 1.343580 2.487208 3.781825 12 C 4.218866 3.779774 2.485648 1.343314 2.443425 13 H 4.046226 2.704294 2.138117 3.488065 4.665132 14 H 4.601379 3.453309 2.140888 2.772051 4.221667 15 H 4.920558 4.220251 2.770853 2.141225 3.454200 16 H 4.876826 4.661920 3.485923 2.136330 2.702474 17 O 3.256382 3.408478 3.354816 3.000442 2.745998 18 S 3.070228 2.837297 3.007008 3.307348 3.445717 19 O 4.035802 3.356150 3.264563 3.881579 4.460775 6 7 8 9 10 6 C 0.000000 7 H 2.183318 0.000000 8 H 3.443602 2.496021 0.000000 9 H 2.130813 4.304768 5.010302 0.000000 10 H 1.088150 2.460486 4.308887 2.492363 0.000000 11 C 4.221163 4.572962 2.637256 4.660512 5.307099 12 C 3.678408 5.306061 4.657217 2.639762 4.574658 13 H 4.880935 4.765194 2.438269 5.615743 5.939437 14 H 4.921739 5.560186 3.717887 4.927033 6.004061 15 H 4.604408 6.004291 4.923670 3.720016 5.562601 16 H 4.045750 5.936460 5.611750 2.438344 4.764331 17 O 2.917179 3.935555 4.169918 3.156523 3.444426 18 S 3.376273 3.646931 3.281386 4.162070 4.067049 19 O 4.554075 4.622027 3.475722 5.208276 5.364031 11 12 13 14 15 11 C 0.000000 12 C 2.943353 0.000000 13 H 1.080447 4.023602 0.000000 14 H 1.080677 2.701397 1.801102 0.000000 15 H 2.701962 1.080359 3.724888 2.083904 0.000000 16 H 4.023605 1.080354 5.103872 3.724843 1.801420 17 O 4.318727 3.732742 4.967384 4.805411 4.412069 18 S 3.737491 4.177075 4.119980 4.384563 4.624561 19 O 3.468042 4.520129 3.630779 3.995139 4.643271 16 17 18 19 16 H 0.000000 17 O 4.083313 0.000000 18 S 4.816268 1.412064 0.000000 19 O 5.289739 2.615335 1.410907 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2341399 0.9587290 0.8439724 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7846928380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000336 0.000118 0.000219 Rot= 1.000000 -0.000065 -0.000019 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) = -0.805777886723E-02 A.U. after 13 cycles NFock= 12 Conv=0.85D-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=1.45D-02 Max=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.32D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.17D-04 Max=1.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.07D-05 Max=7.77D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.87D-06 Max=5.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.19D-06 Max=1.36D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.92D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.13D-08 Max=7.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.29D-08 Max=1.03D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.35D-09 Max=2.67D-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 0.000557184 0.000181668 0.000399764 2 6 0.001050709 0.000274570 0.000805274 3 6 0.000793100 0.000217272 0.000578340 4 6 0.000928185 0.000251923 0.000628977 5 6 0.001601397 0.000401798 0.001176045 6 6 0.000875136 0.000223068 0.000626739 7 1 0.000023503 0.000009492 0.000010396 8 1 0.000110419 0.000027436 0.000082407 9 1 0.000198999 0.000033997 0.000177842 10 1 0.000072498 0.000017793 0.000054558 11 6 0.000105851 0.000090059 -0.000020545 12 6 -0.000036362 0.000050894 -0.000004913 13 1 -0.000008075 0.000002463 -0.000019151 14 1 -0.000027422 0.000003885 -0.000026161 15 1 -0.000074470 0.000010283 -0.000047078 16 1 -0.000004878 -0.000000130 -0.000004565 17 8 -0.002900060 -0.000403295 -0.002153055 18 16 -0.002464363 -0.000922387 -0.002475944 19 8 -0.000801351 -0.000470790 0.000211070 ------------------------------------------------------------------- Cartesian Forces: Max 0.002900060 RMS 0.000808788 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 = 0.000000058 at pt 68 Maximum DWI gradient std dev = 0.005082352 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 5.79649 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147230 1.289840 1.652369 2 6 0 0.024407 -0.047136 1.701404 3 6 0 0.937023 -0.755667 0.785504 4 6 0 1.600008 0.055754 -0.270169 5 6 0 1.318173 1.503428 -0.281796 6 6 0 0.518280 2.088822 0.631762 7 1 0 -0.791515 1.814320 2.356929 8 1 0 -0.474857 -0.659580 2.453448 9 1 0 1.788065 2.080908 -1.079137 10 1 0 0.322352 3.159211 0.623886 11 6 0 1.154109 -2.073024 0.936034 12 6 0 2.425369 -0.478248 -1.185687 13 1 0 0.673995 -2.672178 1.696216 14 1 0 1.817890 -2.646956 0.305273 15 1 0 2.671486 -1.529180 -1.231849 16 1 0 2.907764 0.101952 -1.958868 17 8 0 -1.105718 0.761813 -1.441623 18 16 0 -1.703022 -0.178456 -0.574799 19 8 0 -1.926336 -1.571156 -0.586910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348840 0.000000 3 C 2.472076 1.474366 0.000000 4 C 2.876101 2.525906 1.487413 0.000000 5 C 2.435984 2.830399 2.527432 1.474898 0.000000 6 C 1.457023 2.439337 2.879254 2.473253 1.347999 7 H 1.089306 2.135524 3.473046 3.964036 3.392684 8 H 2.132910 1.090836 2.187390 3.497836 3.921112 9 H 3.439808 3.920519 3.499617 2.188845 1.090888 10 H 2.184682 3.395656 3.966133 3.473209 2.133901 11 C 3.676340 2.442589 1.343583 2.487056 3.781671 12 C 4.218881 3.779651 2.485503 1.343336 2.443347 13 H 4.046470 2.704225 2.138129 3.487949 4.665102 14 H 4.601600 3.453234 2.140916 2.771867 4.221380 15 H 4.920441 4.219887 2.770631 2.141240 3.454094 16 H 4.876997 4.661928 3.485816 2.136368 2.702501 17 O 3.281813 3.436597 3.381661 3.031794 2.787550 18 S 3.088147 2.860481 3.025464 3.325306 3.470187 19 O 4.045353 3.371114 3.278318 3.896442 4.480290 6 7 8 9 10 6 C 0.000000 7 H 2.183373 0.000000 8 H 3.443629 2.495950 0.000000 9 H 2.130632 4.304864 5.011013 0.000000 10 H 1.088201 2.460258 4.308829 2.492256 0.000000 11 C 4.221117 4.573384 2.637025 4.660254 5.307122 12 C 3.678309 5.306066 4.656983 2.639467 4.574751 13 H 4.881028 4.765808 2.437994 5.615653 5.939583 14 H 4.921705 5.560689 3.717662 4.926477 6.004142 15 H 4.604267 6.004223 4.923118 3.719742 5.562660 16 H 4.045819 5.936580 5.611648 2.438016 4.764642 17 O 2.949109 3.954174 4.194034 3.200841 3.471776 18 S 3.395662 3.660195 3.303051 4.188886 4.083994 19 O 4.566919 4.627683 3.490206 5.232268 5.375779 11 12 13 14 15 11 C 0.000000 12 C 2.942976 0.000000 13 H 1.080450 4.023183 0.000000 14 H 1.080676 2.700978 1.801070 0.000000 15 H 2.701466 1.080352 3.724242 2.083457 0.000000 16 H 4.023219 1.080346 5.103446 3.724333 1.801381 17 O 4.335478 3.751243 4.980533 4.818592 4.422660 18 S 3.746358 4.184097 4.126302 4.389173 4.625201 19 O 3.472805 4.526623 3.631341 3.996569 4.643024 16 17 18 19 16 H 0.000000 17 O 4.100122 0.000000 18 S 4.822201 1.411475 0.000000 19 O 5.296233 2.616618 1.410542 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2318721 0.9501103 0.8380537 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.2992501922 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000366 0.000128 0.000242 Rot= 1.000000 -0.000064 -0.000016 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) = -0.849410004457E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.95D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.11D-05 Max=7.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.75D-06 Max=5.36D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.17D-06 Max=1.35D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.87D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.03D-08 Max=7.36D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.26D-08 Max=1.05D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.28D-09 Max=2.64D-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 0.000571221 0.000176907 0.000402443 2 6 0.000913314 0.000237442 0.000688853 3 6 0.000703971 0.000192019 0.000506665 4 6 0.000825223 0.000222338 0.000555192 5 6 0.001422157 0.000347338 0.001040410 6 6 0.000867569 0.000213775 0.000623838 7 1 0.000029759 0.000010334 0.000015751 8 1 0.000090853 0.000022717 0.000067658 9 1 0.000172646 0.000028734 0.000153962 10 1 0.000076700 0.000018005 0.000057681 11 6 0.000141729 0.000093241 0.000023948 12 6 0.000012655 0.000068674 0.000025019 13 1 -0.000002507 0.000004013 -0.000012430 14 1 -0.000016904 0.000004774 -0.000017296 15 1 -0.000059998 0.000012085 -0.000037995 16 1 0.000000521 0.000002775 -0.000000319 17 8 -0.002687981 -0.000400950 -0.001990810 18 16 -0.002324121 -0.000832177 -0.002275025 19 8 -0.000736805 -0.000422044 0.000172454 ------------------------------------------------------------------- Cartesian Forces: Max 0.002687981 RMS 0.000744745 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 = 0.000000052 at pt 68 Maximum DWI gradient std dev = 0.004781504 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30508 NET REACTION COORDINATE UP TO THIS POINT = 6.10157 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141377 1.291500 1.656582 2 6 0 0.033213 -0.044800 1.707975 3 6 0 0.943758 -0.753571 0.790355 4 6 0 1.607714 0.058029 -0.264516 5 6 0 1.331906 1.506746 -0.271638 6 6 0 0.527104 2.090997 0.638082 7 1 0 -0.787717 1.815778 2.359355 8 1 0 -0.464940 -0.657081 2.460859 9 1 0 1.808903 2.085681 -1.063672 10 1 0 0.331925 3.161576 0.631042 11 6 0 1.155752 -2.072249 0.936507 12 6 0 2.425927 -0.477537 -1.185544 13 1 0 0.673933 -2.671914 1.695210 14 1 0 1.816728 -2.646828 0.303399 15 1 0 2.665743 -1.529699 -1.236442 16 1 0 2.908227 0.102513 -1.958888 17 8 0 -1.125543 0.758923 -1.456496 18 16 0 -1.711758 -0.181498 -0.583154 19 8 0 -1.931828 -1.574424 -0.585703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348636 0.000000 3 C 2.471879 1.474272 0.000000 4 C 2.876003 2.525936 1.487376 0.000000 5 C 2.436170 2.830683 2.527354 1.474755 0.000000 6 C 1.457191 2.439309 2.878950 2.472925 1.347830 7 H 1.089272 2.135409 3.472942 3.963897 3.392702 8 H 2.132727 1.090816 2.187310 3.497850 3.921396 9 H 3.440072 3.920976 3.499606 2.188721 1.090876 10 H 2.184704 3.395564 3.965867 3.472991 2.133836 11 C 3.676392 2.442501 1.343582 2.486929 3.781514 12 C 4.218794 3.779523 2.485396 1.343352 2.443253 13 H 4.046587 2.704148 2.138131 3.487845 4.665042 14 H 4.601706 3.453159 2.140939 2.771726 4.221124 15 H 4.920232 4.219566 2.770471 2.141249 3.453979 16 H 4.877028 4.661898 3.485736 2.136400 2.702494 17 O 3.308093 3.464472 3.408516 3.063130 2.828813 18 S 3.106805 2.883207 3.043939 3.343322 3.494439 19 O 4.055500 3.385572 3.291858 3.911064 4.499356 6 7 8 9 10 6 C 0.000000 7 H 2.183411 0.000000 8 H 3.443632 2.495902 0.000000 9 H 2.130493 4.304927 5.011529 0.000000 10 H 1.088248 2.460047 4.308755 2.492202 0.000000 11 C 4.221004 4.573656 2.636853 4.660012 5.307064 12 C 3.678112 5.305951 4.656781 2.639254 4.574711 13 H 4.881024 4.766224 2.437786 5.615540 5.939615 14 H 4.921597 5.561020 3.717490 4.926011 6.004127 15 H 4.604026 6.004029 4.922670 3.719543 5.562578 16 H 4.045747 5.936540 5.611542 2.437803 4.764760 17 O 2.982100 3.973889 4.217480 3.244313 3.500681 18 S 3.415868 3.674415 3.323666 4.214979 4.102079 19 O 4.580318 4.634202 3.503544 5.255272 5.388389 11 12 13 14 15 11 C 0.000000 12 C 2.942712 0.000000 13 H 1.080452 4.022874 0.000000 14 H 1.080673 2.700721 1.801041 0.000000 15 H 2.701137 1.080346 3.723781 2.083246 0.000000 16 H 4.022943 1.080339 5.103131 3.724001 1.801345 17 O 4.352736 3.770303 4.994197 4.832527 4.433967 18 S 3.755919 4.191772 4.133357 4.394774 4.626765 19 O 3.478233 4.533541 3.632772 3.999027 4.643610 16 17 18 19 16 H 0.000000 17 O 4.117592 0.000000 18 S 4.828827 1.410945 0.000000 19 O 5.303196 2.617802 1.410206 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2297126 0.9414209 0.8320512 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8138896170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000396 0.000136 0.000266 Rot= 1.000000 -0.000062 -0.000014 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) = -0.889372841755E-02 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=1.98D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.16D-04 Max=1.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.65D-06 Max=5.24D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.16D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.83D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 36 RMS=6.93D-08 Max=7.25D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=1.23D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.21D-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 0.000576995 0.000171575 0.000402812 2 6 0.000796197 0.000205821 0.000591398 3 6 0.000625125 0.000170571 0.000444148 4 6 0.000732296 0.000196679 0.000489729 5 6 0.001260708 0.000299992 0.000918092 6 6 0.000849218 0.000204181 0.000613991 7 1 0.000034606 0.000011006 0.000020225 8 1 0.000074660 0.000018789 0.000055384 9 1 0.000149554 0.000024387 0.000132431 10 1 0.000078854 0.000017703 0.000059379 11 6 0.000171408 0.000093983 0.000059188 12 6 0.000053648 0.000079760 0.000049148 13 1 0.000002411 0.000005032 -0.000006791 14 1 -0.000008165 0.000005368 -0.000010175 15 1 -0.000047416 0.000012925 -0.000030122 16 1 0.000005048 0.000004739 0.000003082 17 8 -0.002483100 -0.000394958 -0.001834078 18 16 -0.002193387 -0.000750224 -0.002094812 19 8 -0.000678659 -0.000377331 0.000136971 ------------------------------------------------------------------- Cartesian Forces: Max 0.002483100 RMS 0.000686107 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 = 0.000000047 at pt 68 Maximum DWI gradient std dev = 0.004475246 at pt 71 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.40666 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134960 1.293237 1.661158 2 6 0 0.041604 -0.042562 1.714151 3 6 0 0.950295 -0.751564 0.795005 4 6 0 1.615190 0.060211 -0.259089 5 6 0 1.345159 1.509901 -0.261853 6 6 0 0.536491 2.093235 0.644808 7 1 0 -0.782950 1.817368 2.362471 8 1 0 -0.456002 -0.654767 2.467430 9 1 0 1.828513 2.090108 -1.049070 10 1 0 0.342544 3.164089 0.638961 11 6 0 1.157835 -2.071361 0.937360 12 6 0 2.426910 -0.476657 -1.185107 13 1 0 0.674487 -2.671451 1.694757 14 1 0 1.816407 -2.646492 0.302261 15 1 0 2.660896 -1.529902 -1.240415 16 1 0 2.909244 0.103328 -1.958470 17 8 0 -1.145470 0.755849 -1.471442 18 16 0 -1.720760 -0.184492 -0.591546 19 8 0 -1.937355 -1.577636 -0.584670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348459 0.000000 3 C 2.471682 1.474189 0.000000 4 C 2.875887 2.525948 1.487340 0.000000 5 C 2.436322 2.830898 2.527269 1.474626 0.000000 6 C 1.457330 2.439269 2.878659 2.472611 1.347686 7 H 1.089240 2.135309 3.472823 3.963742 3.392707 8 H 2.132572 1.090796 2.187246 3.497847 3.921601 9 H 3.440286 3.921315 3.499568 2.188619 1.090863 10 H 2.184715 3.395468 3.965608 3.472777 2.133786 11 C 3.676374 2.442418 1.343578 2.486818 3.781354 12 C 4.218641 3.779395 2.485319 1.343364 2.443152 13 H 4.046614 2.704066 2.138127 3.487752 4.664956 14 H 4.601729 3.453088 2.140958 2.771614 4.220888 15 H 4.919964 4.219281 2.770361 2.141252 3.453859 16 H 4.876964 4.661844 3.485678 2.136430 2.702466 17 O 3.335132 3.492079 3.435304 3.094343 2.869658 18 S 3.126200 2.905566 3.062455 3.361394 3.518455 19 O 4.066237 3.399605 3.305211 3.925445 4.517963 6 7 8 9 10 6 C 0.000000 7 H 2.183436 0.000000 8 H 3.443618 2.495869 0.000000 9 H 2.130388 4.304966 5.011898 0.000000 10 H 1.088291 2.459853 4.308669 2.492186 0.000000 11 C 4.220843 4.573817 2.636726 4.659779 5.306946 12 C 3.677855 5.305757 4.656601 2.639103 4.574586 13 H 4.880949 4.766493 2.437631 5.615407 5.939563 14 H 4.921437 5.561220 3.717361 4.925608 6.004040 15 H 4.603725 6.003755 4.922299 3.719401 5.562406 16 H 4.045584 5.936393 5.611434 2.437680 4.764752 17 O 3.015976 3.994638 4.240274 3.286825 3.530950 18 S 3.436830 3.689600 3.343368 4.240339 4.121209 19 O 4.594217 4.641588 3.515880 5.277288 5.401774 11 12 13 14 15 11 C 0.000000 12 C 2.942533 0.000000 13 H 1.080454 4.022651 0.000000 14 H 1.080668 2.700586 1.801013 0.000000 15 H 2.700939 1.080340 3.723464 2.083215 0.000000 16 H 4.022753 1.080332 5.102901 3.723803 1.801310 17 O 4.370430 3.789850 5.008338 4.847130 4.445948 18 S 3.766184 4.200101 4.141178 4.401351 4.629262 19 O 3.484328 4.540869 3.635098 4.002478 4.645018 16 17 18 19 16 H 0.000000 17 O 4.135661 0.000000 18 S 4.836141 1.410467 0.000000 19 O 5.310602 2.618893 1.409897 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2276515 0.9326799 0.8259754 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3292256848 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000425 0.000144 0.000288 Rot= 1.000000 -0.000060 -0.000012 0.000054 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) = -0.926006030136E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.45D-02 Max=2.00D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.12D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.97D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.55D-06 Max=5.12D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.14D-06 Max=1.34D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.79D-07 Max=3.24D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=6.84D-08 Max=7.13D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.20D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.17D-09 Max=2.55D-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 0.000575192 0.000165175 0.000400394 2 6 0.000698128 0.000179436 0.000511399 3 6 0.000556516 0.000152256 0.000390626 4 6 0.000649508 0.000174448 0.000432278 5 6 0.001115869 0.000259209 0.000808771 6 6 0.000821282 0.000193815 0.000597266 7 1 0.000038146 0.000011435 0.000023781 8 1 0.000061666 0.000015658 0.000045430 9 1 0.000129394 0.000020808 0.000113309 10 1 0.000079132 0.000016930 0.000059695 11 6 0.000194390 0.000092821 0.000086000 12 6 0.000086407 0.000085676 0.000067787 13 1 0.000006569 0.000005641 -0.000002181 14 1 -0.000001216 0.000005725 -0.000004630 15 1 -0.000036673 0.000013069 -0.000023411 16 1 0.000008611 0.000005963 0.000005668 17 8 -0.002285289 -0.000385520 -0.001683643 18 16 -0.002071245 -0.000676176 -0.001932988 19 8 -0.000626388 -0.000336368 0.000104450 ------------------------------------------------------------------- Cartesian Forces: Max 0.002285289 RMS 0.000632308 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 = 0.000000043 at pt 68 Maximum DWI gradient std dev = 0.004186314 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 = 0.30509 NET REACTION COORDINATE UP TO THIS POINT = 6.71175 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128018 1.295049 1.666090 2 6 0 0.049654 -0.040410 1.720004 3 6 0 0.956658 -0.749635 0.799481 4 6 0 1.622439 0.062308 -0.253877 5 6 0 1.357925 1.512899 -0.252449 6 6 0 0.546348 2.095525 0.651885 7 1 0 -0.777269 1.819084 2.366259 8 1 0 -0.447888 -0.652616 2.473296 9 1 0 1.846920 2.094206 -1.035341 10 1 0 0.354043 3.166721 0.647535 11 6 0 1.160339 -2.070375 0.938562 12 6 0 2.428297 -0.475638 -1.184392 13 1 0 0.675655 -2.670816 1.694828 14 1 0 1.816861 -2.645974 0.301777 15 1 0 2.656911 -1.529834 -1.243782 16 1 0 2.910778 0.104343 -1.957657 17 8 0 -1.165414 0.752607 -1.486398 18 16 0 -1.730033 -0.187436 -0.599989 19 8 0 -1.942927 -1.580783 -0.583827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348305 0.000000 3 C 2.471490 1.474116 0.000000 4 C 2.875765 2.525947 1.487306 0.000000 5 C 2.436447 2.831062 2.527178 1.474511 0.000000 6 C 1.457444 2.439222 2.878380 2.472316 1.347564 7 H 1.089209 2.135221 3.472695 3.963581 3.392702 8 H 2.132439 1.090776 2.187194 3.497834 3.921747 9 H 3.440459 3.921566 3.499510 2.188535 1.090850 10 H 2.184718 3.395369 3.965360 3.472572 2.133747 11 C 3.676307 2.442341 1.343571 2.486721 3.781190 12 C 4.218451 3.779270 2.485266 1.343373 2.443050 13 H 4.046579 2.703987 2.138117 3.487666 4.664852 14 H 4.601692 3.453021 2.140972 2.771524 4.220665 15 H 4.919669 4.219028 2.770288 2.141252 3.453741 16 H 4.876843 4.661778 3.485638 2.136457 2.702428 17 O 3.362829 3.519416 3.461960 3.125339 2.909968 18 S 3.146320 2.927674 3.081054 3.379532 3.542232 19 O 4.077552 3.413322 3.318425 3.939600 4.536111 6 7 8 9 10 6 C 0.000000 7 H 2.183451 0.000000 8 H 3.443592 2.495847 0.000000 9 H 2.130309 4.304990 5.012156 0.000000 10 H 1.088330 2.459675 4.308577 2.492196 0.000000 11 C 4.220650 4.573897 2.636635 4.659551 5.306787 12 C 3.677570 5.305518 4.656441 2.638999 4.574414 13 H 4.880825 4.766656 2.437518 5.615257 5.939452 14 H 4.921239 5.561326 3.717265 4.925251 6.003900 15 H 4.603396 6.003435 4.921987 3.719301 5.562186 16 H 4.045372 5.936183 5.611325 2.437625 4.764670 17 O 3.050544 4.016341 4.262473 3.328288 3.562355 18 S 3.458469 3.705740 3.362346 4.264976 4.141263 19 O 4.608548 4.649824 3.527412 5.298335 5.415821 11 12 13 14 15 11 C 0.000000 12 C 2.942420 0.000000 13 H 1.080456 4.022495 0.000000 14 H 1.080663 2.700539 1.800988 0.000000 15 H 2.700840 1.080334 3.723257 2.083316 0.000000 16 H 4.022626 1.080326 5.102737 3.723700 1.801277 17 O 4.388483 3.809797 5.022903 4.862292 4.458539 18 S 3.777149 4.209073 4.149783 4.408860 4.632686 19 O 3.491079 4.548585 3.638326 4.006861 4.647220 16 17 18 19 16 H 0.000000 17 O 4.154235 0.000000 18 S 4.844122 1.410034 0.000000 19 O 5.318412 2.619899 1.409610 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2256786 0.9239047 0.8198372 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.8457894535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000452 0.000149 0.000308 Rot= 1.000000 -0.000057 -0.000010 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) = -0.959608097190E-02 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.02D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.15D-04 Max=1.94D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.21D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.96D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.45D-06 Max=5.01D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.12D-06 Max=1.33D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.74D-07 Max=3.23D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.75D-08 Max=7.01D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.18D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=2.53D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566816 0.000157565 0.000395095 2 6 0.000617451 0.000157758 0.000447042 3 6 0.000497708 0.000136505 0.000345593 4 6 0.000576572 0.000155165 0.000382360 5 6 0.000986430 0.000224305 0.000711803 6 6 0.000785283 0.000182509 0.000574304 7 1 0.000040517 0.000011590 0.000026446 8 1 0.000051582 0.000013253 0.000037615 9 1 0.000111832 0.000017862 0.000096554 10 1 0.000077770 0.000015784 0.000058748 11 6 0.000210684 0.000090218 0.000105383 12 6 0.000111194 0.000087754 0.000081464 13 1 0.000009935 0.000005939 0.000001486 14 1 0.000004025 0.000005893 -0.000000479 15 1 -0.000027669 0.000012733 -0.000017779 16 1 0.000011213 0.000006635 0.000007511 17 8 -0.002095049 -0.000373052 -0.001540562 18 16 -0.001956897 -0.000609524 -0.001787280 19 8 -0.000579397 -0.000298892 0.000074696 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095049 RMS 0.000582866 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 = 0.000000041 at pt 68 Maximum DWI gradient std dev = 0.003928385 at pt 71 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.01685 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120594 1.296927 1.671366 2 6 0 0.057453 -0.038332 1.725619 3 6 0 0.962883 -0.747772 0.803817 4 6 0 1.629476 0.064327 -0.248862 5 6 0 1.370205 1.515750 -0.243424 6 6 0 0.556577 2.097850 0.659248 7 1 0 -0.770739 1.820918 2.370691 8 1 0 -0.440412 -0.650603 2.478616 9 1 0 1.864164 2.098000 -1.022472 10 1 0 0.366238 3.169439 0.656640 11 6 0 1.163237 -2.069305 0.940080 12 6 0 2.430054 -0.474510 -1.183420 13 1 0 0.677415 -2.670035 1.695386 14 1 0 1.817995 -2.645303 0.301851 15 1 0 2.653742 -1.529538 -1.246570 16 1 0 2.912768 0.105513 -1.956499 17 8 0 -1.185291 0.749211 -1.501311 18 16 0 -1.739585 -0.190325 -0.608498 19 8 0 -1.948555 -1.583861 -0.583190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348169 0.000000 3 C 2.471306 1.474051 0.000000 4 C 2.875643 2.525940 1.487274 0.000000 5 C 2.436552 2.831187 2.527084 1.474409 0.000000 6 C 1.457539 2.439168 2.878115 2.472042 1.347460 7 H 1.089179 2.135142 3.472565 3.963421 3.392693 8 H 2.132325 1.090757 2.187151 3.497813 3.921851 9 H 3.440603 3.921750 3.499437 2.188465 1.090838 10 H 2.184714 3.395270 3.965121 3.472380 2.133718 11 C 3.676210 2.442270 1.343563 2.486634 3.781024 12 C 4.218246 3.779153 2.485232 1.343380 2.442950 13 H 4.046503 2.703911 2.138103 3.487586 4.664734 14 H 4.601616 3.452958 2.140983 2.771446 4.220450 15 H 4.919369 4.218805 2.770243 2.141248 3.453628 16 H 4.876695 4.661707 3.485612 2.136483 2.702387 17 O 3.391084 3.546506 3.488442 3.156043 2.949647 18 S 3.167149 2.949669 3.099793 3.397757 3.565776 19 O 4.089425 3.426853 3.331562 3.953555 4.553810 6 7 8 9 10 6 C 0.000000 7 H 2.183460 0.000000 8 H 3.443556 2.495832 0.000000 9 H 2.130251 4.305003 5.012336 0.000000 10 H 1.088365 2.459511 4.308480 2.492224 0.000000 11 C 4.220437 4.573921 2.636570 4.659329 5.306598 12 C 3.677278 5.305259 4.656296 2.638928 4.574223 13 H 4.880667 4.766744 2.437436 5.615095 5.939300 14 H 4.921016 5.561364 3.717194 4.924924 6.003723 15 H 4.603062 6.003099 4.921719 3.719231 5.561948 16 H 4.045142 5.935942 5.611218 2.437618 4.764552 17 O 3.085603 4.038911 4.284173 3.368634 3.594648 18 S 3.480702 3.722812 3.380825 4.288917 4.162100 19 O 4.623238 4.658882 3.538378 5.318448 5.430405 11 12 13 14 15 11 C 0.000000 12 C 2.942355 0.000000 13 H 1.080456 4.022388 0.000000 14 H 1.080656 2.700553 1.800964 0.000000 15 H 2.700813 1.080328 3.723131 2.083509 0.000000 16 H 4.022545 1.080319 5.102620 3.723662 1.801245 17 O 4.406814 3.830048 5.037836 4.877893 4.471662 18 S 3.788804 4.218671 4.159175 4.417242 4.637018 19 O 3.498465 4.556660 3.642445 4.012088 4.650178 16 17 18 19 16 H 0.000000 17 O 4.173205 0.000000 18 S 4.852733 1.409639 0.000000 19 O 5.326577 2.620828 1.409344 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2237838 0.9151104 0.8136471 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3639889694 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000477 0.000153 0.000326 Rot= 1.000000 -0.000055 -0.000010 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) = -0.990442888246E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.04D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.14D-04 Max=1.93D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.36D-06 Max=4.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.11D-06 Max=1.31D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.70D-07 Max=3.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.67D-08 Max=6.90D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.16D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.11D-09 Max=2.51D-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 0.000553025 0.000148878 0.000387154 2 6 0.000552242 0.000140081 0.000396364 3 6 0.000447914 0.000122849 0.000308296 4 6 0.000512854 0.000138388 0.000339322 5 6 0.000871054 0.000194550 0.000626278 6 6 0.000743023 0.000170347 0.000546141 7 1 0.000041884 0.000011483 0.000028298 8 1 0.000044037 0.000011453 0.000031723 9 1 0.000096565 0.000015431 0.000082035 10 1 0.000075035 0.000014402 0.000056727 11 6 0.000220713 0.000086548 0.000118418 12 6 0.000128687 0.000087101 0.000090880 13 1 0.000012528 0.000006007 0.000004315 14 1 0.000007726 0.000005904 0.000002471 15 1 -0.000020248 0.000012101 -0.000013114 16 1 0.000012908 0.000006900 0.000008698 17 8 -0.001913256 -0.000358106 -0.001405946 18 16 -0.001849604 -0.000549623 -0.001655609 19 8 -0.000537087 -0.000264691 0.000047548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913256 RMS 0.000537397 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 = 0.000000039 at pt 68 Maximum DWI gradient std dev = 0.003706119 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 7.32195 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112730 1.298861 1.676971 2 6 0 0.065099 -0.036311 1.731086 3 6 0 0.969014 -0.745964 0.808055 4 6 0 1.636322 0.066276 -0.244020 5 6 0 1.382006 1.518462 -0.234771 6 6 0 0.567077 2.100192 0.666832 7 1 0 -0.763430 1.822854 2.375733 8 1 0 -0.433365 -0.648694 2.483567 9 1 0 1.880294 2.101513 -1.010440 10 1 0 0.378938 3.172205 0.666140 11 6 0 1.166493 -2.068170 0.941878 12 6 0 2.432144 -0.473296 -1.182216 13 1 0 0.679733 -2.669136 1.696390 14 1 0 1.819703 -2.644508 0.302384 15 1 0 2.651329 -1.529052 -1.248813 16 1 0 2.915145 0.106797 -1.955053 17 8 0 -1.205024 0.745678 -1.516137 18 16 0 -1.749421 -0.193158 -0.617090 19 8 0 -1.954247 -1.586863 -0.582776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348049 0.000000 3 C 2.471132 1.473994 0.000000 4 C 2.875527 2.525928 1.487244 0.000000 5 C 2.436640 2.831282 2.526989 1.474316 0.000000 6 C 1.457618 2.439111 2.877864 2.471792 1.347370 7 H 1.089151 2.135070 3.472435 3.963268 3.392681 8 H 2.132223 1.090737 2.187114 3.497787 3.921925 9 H 3.440722 3.921886 3.499354 2.188404 1.090826 10 H 2.184704 3.395170 3.964893 3.472204 2.133694 11 C 3.676095 2.442206 1.343553 2.486554 3.780857 12 C 4.218042 3.779046 2.485212 1.343385 2.442856 13 H 4.046403 2.703840 2.138086 3.487511 4.664606 14 H 4.601516 3.452900 2.140992 2.771378 4.220241 15 H 4.919078 4.218609 2.770220 2.141242 3.453521 16 H 4.876540 4.661638 3.485598 2.136507 2.702348 17 O 3.419804 3.573398 3.514727 3.186395 2.988614 18 S 3.188666 2.971702 3.118737 3.416100 3.589100 19 O 4.101835 3.440339 3.344694 3.967343 4.571076 6 7 8 9 10 6 C 0.000000 7 H 2.183463 0.000000 8 H 3.443514 2.495821 0.000000 9 H 2.130207 4.305009 5.012458 0.000000 10 H 1.088397 2.459362 4.308381 2.492263 0.000000 11 C 4.220212 4.573906 2.636524 4.659110 5.306393 12 C 3.676996 5.304999 4.656165 2.638880 4.574031 13 H 4.880489 4.766781 2.437379 5.614924 5.939121 14 H 4.920780 5.561356 3.717142 4.924621 6.003522 15 H 4.602740 6.002766 4.921486 3.719182 5.561711 16 H 4.044914 5.935695 5.611116 2.437643 4.764423 17 O 3.120962 4.062261 4.305503 3.407815 3.627576 18 S 3.503437 3.740785 3.399057 4.312199 4.183570 19 O 4.638208 4.668726 3.549043 5.337670 5.445391 11 12 13 14 15 11 C 0.000000 12 C 2.942324 0.000000 13 H 1.080456 4.022317 0.000000 14 H 1.080648 2.700607 1.800942 0.000000 15 H 2.700835 1.080323 3.723064 2.083760 0.000000 16 H 4.022496 1.080312 5.102539 3.723667 1.801215 17 O 4.425344 3.850506 5.053077 4.893807 4.485233 18 S 3.801132 4.228869 4.169346 4.426419 4.642229 19 O 3.506458 4.565062 3.647432 4.018061 4.653846 16 17 18 19 16 H 0.000000 17 O 4.192446 0.000000 18 S 4.861922 1.409278 0.000000 19 O 5.335036 2.621688 1.409094 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2219564 0.9063093 0.8074151 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8841004307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000498 0.000156 0.000343 Rot= 1.000000 -0.000052 -0.000009 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) = -0.101874677462E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.06D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.13D-04 Max=1.92D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.98D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.27D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.09D-06 Max=1.30D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.67D-07 Max=3.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.58D-08 Max=6.77D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.14D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.08D-09 Max=2.49D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000535103 0.000139435 0.000377034 2 6 0.000500396 0.000125642 0.000357314 3 6 0.000406112 0.000110909 0.000277816 4 6 0.000457470 0.000123697 0.000302437 5 6 0.000768396 0.000169226 0.000551125 6 6 0.000696295 0.000157572 0.000514087 7 1 0.000042430 0.000011156 0.000029449 8 1 0.000038626 0.000010116 0.000027515 9 1 0.000083281 0.000013418 0.000069539 10 1 0.000071227 0.000012913 0.000053861 11 6 0.000225215 0.000082098 0.000126212 12 6 0.000139817 0.000084589 0.000096767 13 1 0.000014428 0.000005911 0.000006433 14 1 0.000010094 0.000005789 0.000004417 15 1 -0.000014218 0.000011289 -0.000009285 16 1 0.000013815 0.000006890 0.000009341 17 8 -0.001740959 -0.000341312 -0.001280712 18 16 -0.001748635 -0.000495862 -0.001536251 19 8 -0.000498893 -0.000233476 0.000022900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748635 RMS 0.000495597 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 = 0.000000038 at pt 68 Maximum DWI gradient std dev = 0.003518727 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.62706 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104465 1.300841 1.682892 2 6 0 0.072697 -0.034332 1.736503 3 6 0 0.975097 -0.744201 0.812239 4 6 0 1.642999 0.068163 -0.239324 5 6 0 1.393334 1.521045 -0.226479 6 6 0 0.577748 2.102534 0.674570 7 1 0 -0.755409 1.824876 2.381353 8 1 0 -0.426532 -0.646858 2.488330 9 1 0 1.895353 2.104769 -0.999214 10 1 0 0.391956 3.174985 0.675904 11 6 0 1.170069 -2.066983 0.943920 12 6 0 2.434527 -0.472018 -1.180803 13 1 0 0.682567 -2.668141 1.697799 14 1 0 1.821866 -2.643622 0.303271 15 1 0 2.649614 -1.528408 -1.250547 16 1 0 2.917828 0.108162 -1.953376 17 8 0 -1.224544 0.742022 -1.530847 18 16 0 -1.759546 -0.195930 -0.625780 19 8 0 -1.960016 -1.589786 -0.582601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347941 0.000000 3 C 2.470968 1.473942 0.000000 4 C 2.875420 2.525915 1.487217 0.000000 5 C 2.436717 2.831356 2.526895 1.474233 0.000000 6 C 1.457683 2.439052 2.877628 2.471564 1.347294 7 H 1.089123 2.135005 3.472309 3.963124 3.392668 8 H 2.132132 1.090716 2.187080 3.497758 3.921977 9 H 3.440824 3.921987 3.499267 2.188351 1.090815 10 H 2.184691 3.395071 3.964676 3.472044 2.133675 11 C 3.675970 2.442148 1.343543 2.486480 3.780692 12 C 4.217850 3.778953 2.485203 1.343389 2.442768 13 H 4.046289 2.703774 2.138068 3.487440 4.664474 14 H 4.601401 3.452846 2.140997 2.771314 4.220039 15 H 4.918807 4.218440 2.770212 2.141235 3.453421 16 H 4.876390 4.661575 3.485593 2.136531 2.702312 17 O 3.448909 3.600158 3.540810 3.216352 3.026804 18 S 3.210854 2.993928 3.137957 3.434590 3.612216 19 O 4.114760 3.453926 3.357899 3.980999 4.587925 6 7 8 9 10 6 C 0.000000 7 H 2.183463 0.000000 8 H 3.443467 2.495811 0.000000 9 H 2.130174 4.305011 5.012541 0.000000 10 H 1.088425 2.459226 4.308282 2.492306 0.000000 11 C 4.219985 4.573866 2.636493 4.658898 5.306178 12 C 3.676732 5.304750 4.656046 2.638847 4.573848 13 H 4.880300 4.766784 2.437340 5.614749 5.938926 14 H 4.920538 5.561318 3.717102 4.924336 6.003306 15 H 4.602439 6.002449 4.921281 3.719147 5.561487 16 H 4.044700 5.935457 5.611021 2.437687 4.764299 17 O 3.156440 4.086315 4.326615 3.445791 3.660892 18 S 3.526583 3.759627 3.417301 4.334854 4.205521 19 O 4.653381 4.679319 3.559678 5.356041 5.460645 11 12 13 14 15 11 C 0.000000 12 C 2.942315 0.000000 13 H 1.080454 4.022271 0.000000 14 H 1.080641 2.700683 1.800920 0.000000 15 H 2.700890 1.080318 3.723038 2.084039 0.000000 16 H 4.022468 1.080305 5.102483 3.723695 1.801186 17 O 4.444003 3.871075 5.068574 4.909908 4.499169 18 S 3.814111 4.239637 4.180283 4.436310 4.648282 19 O 3.515027 4.573757 3.653262 4.024671 4.658176 16 17 18 19 16 H 0.000000 17 O 4.211835 0.000000 18 S 4.871633 1.408946 0.000000 19 O 5.343726 2.622483 1.408860 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2201860 0.8975118 0.8011505 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4062923955 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000516 0.000157 0.000357 Rot= 1.000000 -0.000050 -0.000010 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) = -0.104473533351E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.08D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.90D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=8.00D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.19D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.08D-06 Max=1.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.63D-07 Max=3.15D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=6.50D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.13D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.05D-09 Max=2.47D-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 0.000514344 0.000129621 0.000365371 2 6 0.000459746 0.000113713 0.000327874 3 6 0.000371162 0.000100379 0.000253145 4 6 0.000409390 0.000110756 0.000270937 5 6 0.000677067 0.000147612 0.000485159 6 6 0.000646854 0.000144510 0.000479528 7 1 0.000042340 0.000010659 0.000030040 8 1 0.000034939 0.000009108 0.000024731 9 1 0.000071705 0.000011744 0.000058827 10 1 0.000066637 0.000011437 0.000050381 11 6 0.000225113 0.000077114 0.000129836 12 6 0.000145677 0.000080887 0.000099887 13 1 0.000015725 0.000005699 0.000007958 14 1 0.000011367 0.000005570 0.000005552 15 1 -0.000009372 0.000010388 -0.000006164 16 1 0.000014070 0.000006699 0.000009550 17 8 -0.001579153 -0.000323269 -0.001165536 18 16 -0.001653302 -0.000447578 -0.001427776 19 8 -0.000464310 -0.000205049 0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001653302 RMS 0.000457226 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 = 0.000000037 at pt 90 Maximum DWI gradient std dev = 0.003361586 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 7.93217 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095835 1.302852 1.689118 2 6 0 0.080348 -0.032382 1.741963 3 6 0 0.981178 -0.742475 0.816414 4 6 0 1.649528 0.069995 -0.234747 5 6 0 1.404194 1.523505 -0.218537 6 6 0 0.588495 2.104858 0.682399 7 1 0 -0.746734 1.826967 2.387520 8 1 0 -0.419701 -0.645061 2.493089 9 1 0 1.909381 2.107790 -0.988766 10 1 0 0.405108 3.177743 0.685800 11 6 0 1.173923 -2.065763 0.946174 12 6 0 2.437160 -0.470692 -1.179202 13 1 0 0.685876 -2.667073 1.699574 14 1 0 1.824369 -2.642677 0.304413 15 1 0 2.648538 -1.527633 -1.251806 16 1 0 2.920737 0.109582 -1.951523 17 8 0 -1.243793 0.738258 -1.545423 18 16 0 -1.769964 -0.198639 -0.634581 19 8 0 -1.965869 -1.592623 -0.582680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347844 0.000000 3 C 2.470816 1.473895 0.000000 4 C 2.875323 2.525903 1.487192 0.000000 5 C 2.436785 2.831415 2.526803 1.474158 0.000000 6 C 1.457739 2.438992 2.877405 2.471358 1.347227 7 H 1.089097 2.134944 3.472187 3.962992 3.392656 8 H 2.132048 1.090695 2.187050 3.497728 3.922013 9 H 3.440912 3.922062 3.499177 2.188304 1.090805 10 H 2.184675 3.394975 3.964470 3.471899 2.133659 11 C 3.675843 2.442094 1.343533 2.486411 3.780532 12 C 4.217675 3.778874 2.485204 1.343393 2.442687 13 H 4.046170 2.703712 2.138049 3.487373 4.664341 14 H 4.601281 3.452795 2.141001 2.771255 4.219845 15 H 4.918563 4.218296 2.770216 2.141225 3.453329 16 H 4.876255 4.661523 3.485594 2.136553 2.702281 17 O 3.478337 3.626864 3.566699 3.245882 3.064159 18 S 3.233692 3.016498 3.157519 3.453253 3.635127 19 O 4.128181 3.467755 3.371247 3.994553 4.604366 6 7 8 9 10 6 C 0.000000 7 H 2.183460 0.000000 8 H 3.443416 2.495800 0.000000 9 H 2.130150 4.305010 5.012596 0.000000 10 H 1.088451 2.459103 4.308182 2.492350 0.000000 11 C 4.219761 4.573811 2.636470 4.658694 5.305961 12 C 3.676490 5.304520 4.655941 2.638822 4.573680 13 H 4.880108 4.766764 2.437314 5.614575 5.938724 14 H 4.920299 5.561261 3.717071 4.924070 6.003086 15 H 4.602164 6.002158 4.921104 3.719118 5.561282 16 H 4.044505 5.935238 5.610934 2.437740 4.764187 17 O 3.191875 4.111009 4.347675 3.482525 3.694363 18 S 3.550051 3.779308 3.435815 4.356906 4.227801 19 O 4.668680 4.690627 3.570555 5.373595 5.476037 11 12 13 14 15 11 C 0.000000 12 C 2.942320 0.000000 13 H 1.080452 4.022244 0.000000 14 H 1.080633 2.700768 1.800899 0.000000 15 H 2.700961 1.080313 3.723038 2.084321 0.000000 16 H 4.022453 1.080297 5.102443 3.723734 1.801157 17 O 4.462728 3.891670 5.084281 4.926077 4.513393 18 S 3.827716 4.250943 4.191968 4.446826 4.655143 19 O 3.524139 4.582711 3.659902 4.031805 4.663123 16 17 18 19 16 H 0.000000 17 O 4.231247 0.000000 18 S 4.881804 1.408640 0.000000 19 O 5.352584 2.623219 1.408640 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2184615 0.8887275 0.7948625 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.9306679823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000531 0.000157 0.000370 Rot= 1.000000 -0.000047 -0.000011 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) = -0.106860858038E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.10D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.12D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.94D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.11D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.06D-06 Max=1.28D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.59D-07 Max=3.11D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.42D-08 Max=6.74D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.12D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.02D-09 Max=2.46D-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 0.000491939 0.000119800 0.000352833 2 6 0.000428214 0.000103662 0.000306137 3 6 0.000341892 0.000091015 0.000233286 4 6 0.000367553 0.000099283 0.000244039 5 6 0.000595696 0.000129077 0.000427200 6 6 0.000596305 0.000131489 0.000443805 7 1 0.000041800 0.000010051 0.000030210 8 1 0.000032586 0.000008315 0.000023098 9 1 0.000061575 0.000010345 0.000049648 10 1 0.000061548 0.000010064 0.000046520 11 6 0.000221386 0.000071783 0.000130282 12 6 0.000147387 0.000076482 0.000100935 13 1 0.000016528 0.000005404 0.000009004 14 1 0.000011775 0.000005281 0.000006066 15 1 -0.000005502 0.000009453 -0.000003624 16 1 0.000013818 0.000006399 0.000009433 17 8 -0.001428662 -0.000304537 -0.001060745 18 16 -0.001562932 -0.000404159 -0.001329047 19 8 -0.000432906 -0.000179206 -0.000019078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001562932 RMS 0.000422083 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 = 0.000000035 at pt 33 Maximum DWI gradient std dev = 0.003230740 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.23728 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.086866 1.304886 1.695642 2 6 0 0.088151 -0.030450 1.747556 3 6 0 0.987298 -0.740779 0.820622 4 6 0 1.655925 0.071777 -0.230263 5 6 0 1.414581 1.525848 -0.210938 6 6 0 0.599230 2.107146 0.690262 7 1 0 -0.737451 1.829109 2.394215 8 1 0 -0.412672 -0.643277 2.498014 9 1 0 1.922396 2.110591 -0.979074 10 1 0 0.418229 3.180451 0.695711 11 6 0 1.178016 -2.064523 0.948610 12 6 0 2.440007 -0.469331 -1.177433 13 1 0 0.689618 -2.665954 1.701680 14 1 0 1.827097 -2.641701 0.305717 15 1 0 2.648053 -1.526749 -1.252615 16 1 0 2.923795 0.111033 -1.949541 17 8 0 -1.262719 0.734400 -1.559858 18 16 0 -1.780669 -0.201279 -0.643508 19 8 0 -1.971815 -1.595369 -0.583025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347756 0.000000 3 C 2.470674 1.473852 0.000000 4 C 2.875237 2.525893 1.487168 0.000000 5 C 2.436845 2.831462 2.526715 1.474091 0.000000 6 C 1.457785 2.438932 2.877198 2.471173 1.347169 7 H 1.089071 2.134887 3.472071 3.962872 3.392644 8 H 2.131969 1.090673 2.187022 3.497698 3.922038 9 H 3.440988 3.922120 3.499090 2.188262 1.090795 10 H 2.184657 3.394880 3.964276 3.471768 2.133645 11 C 3.675718 2.442044 1.343522 2.486346 3.780381 12 C 4.217522 3.778810 2.485211 1.343396 2.442612 13 H 4.046051 2.703654 2.138030 3.487309 4.664212 14 H 4.601162 3.452747 2.141003 2.771197 4.219664 15 H 4.918348 4.218179 2.770228 2.141215 3.453243 16 H 4.876138 4.661483 3.485601 2.136575 2.702253 17 O 3.508042 3.653605 3.592411 3.274962 3.100630 18 S 3.257164 3.039549 3.177480 3.472105 3.657828 19 O 4.142080 3.481959 3.384804 4.008031 4.620402 6 7 8 9 10 6 C 0.000000 7 H 2.183455 0.000000 8 H 3.443362 2.495786 0.000000 9 H 2.130132 4.305008 5.012631 0.000000 10 H 1.088473 2.458991 4.308084 2.492393 0.000000 11 C 4.219545 4.573747 2.636453 4.658502 5.305750 12 C 3.676272 5.304313 4.655851 2.638800 4.573529 13 H 4.879919 4.766730 2.437295 5.614407 5.938524 14 H 4.920069 5.561193 3.717046 4.923825 6.002870 15 H 4.601916 6.001898 4.920953 3.719092 5.561098 16 H 4.044333 5.935042 5.610860 2.437794 4.764089 17 O 3.227123 4.136301 4.368856 3.517977 3.727779 18 S 3.573750 3.799808 3.454842 4.378360 4.250266 19 O 4.684031 4.702622 3.581928 5.390349 5.491441 11 12 13 14 15 11 C 0.000000 12 C 2.942332 0.000000 13 H 1.080447 4.022226 0.000000 14 H 1.080625 2.700849 1.800877 0.000000 15 H 2.701036 1.080308 3.723052 2.084583 0.000000 16 H 4.022446 1.080289 5.102413 3.723773 1.801130 17 O 4.481470 3.912212 5.100162 4.942205 4.527839 18 S 3.841918 4.262750 4.204384 4.457877 4.662774 19 O 3.533759 4.591890 3.667323 4.039357 4.668644 16 17 18 19 16 H 0.000000 17 O 4.250569 0.000000 18 S 4.892366 1.408356 0.000000 19 O 5.361545 2.623898 1.408432 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2167722 0.8799654 0.7885604 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.4573117266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000543 0.000157 0.000381 Rot= 1.000000 -0.000044 -0.000013 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) = -0.109055435727E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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=1.46D-02 Max=2.12D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.11D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.93D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.04D-06 Max=4.64D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.05D-06 Max=1.26D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.56D-07 Max=3.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.35D-08 Max=6.73D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.11D-08 Max=1.14D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.99D-09 Max=2.44D-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 0.000468935 0.000110273 0.000340026 2 6 0.000403879 0.000094983 0.000290386 3 6 0.000317202 0.000082618 0.000217294 4 6 0.000330937 0.000089029 0.000221008 5 6 0.000523003 0.000113093 0.000376160 6 6 0.000546016 0.000118796 0.000408090 7 1 0.000040967 0.000009379 0.000030081 8 1 0.000031229 0.000007657 0.000022346 9 1 0.000052664 0.000009162 0.000041764 10 1 0.000056208 0.000008843 0.000042485 11 6 0.000214954 0.000066282 0.000128414 12 6 0.000145995 0.000071725 0.000100518 13 1 0.000016960 0.000005061 0.000009691 14 1 0.000011522 0.000004946 0.000006119 15 1 -0.000002408 0.000008516 -0.000001546 16 1 0.000013199 0.000006038 0.000009089 17 8 -0.001290045 -0.000285601 -0.000966328 18 16 -0.001476898 -0.000365054 -0.001239154 19 8 -0.000404317 -0.000155747 -0.000036443 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476898 RMS 0.000389980 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 = 0.000000035 at pt 35 Maximum DWI gradient std dev = 0.003124833 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.54239 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077581 1.306929 1.702462 2 6 0 0.096190 -0.028527 1.753365 3 6 0 0.993492 -0.739111 0.824901 4 6 0 1.662202 0.073509 -0.225852 5 6 0 1.424483 1.528076 -0.203680 6 6 0 0.609872 2.109383 0.698107 7 1 0 -0.727593 1.831287 2.401428 8 1 0 -0.405264 -0.641483 2.503264 9 1 0 1.934401 2.113186 -0.970128 10 1 0 0.431166 3.183081 0.705530 11 6 0 1.182310 -2.063280 0.951199 12 6 0 2.443032 -0.467949 -1.175509 13 1 0 0.693756 -2.664800 1.704089 14 1 0 1.829945 -2.640722 0.307100 15 1 0 2.648117 -1.525773 -1.252994 16 1 0 2.926931 0.112499 -1.947474 17 8 0 -1.281283 0.730463 -1.574152 18 16 0 -1.791652 -0.203847 -0.652568 19 8 0 -1.977857 -1.598014 -0.583645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347676 0.000000 3 C 2.470544 1.473813 0.000000 4 C 2.875162 2.525886 1.487147 0.000000 5 C 2.436899 2.831501 2.526632 1.474030 0.000000 6 C 1.457825 2.438873 2.877006 2.471008 1.347119 7 H 1.089046 2.134833 3.471961 3.962764 3.392633 8 H 2.131893 1.090651 2.186996 3.497670 3.922053 9 H 3.441055 3.922164 3.499006 2.188223 1.090786 10 H 2.184638 3.394789 3.964096 3.471651 2.133632 11 C 3.675599 2.441996 1.343512 2.486285 3.780242 12 C 4.217392 3.778764 2.485224 1.343400 2.442541 13 H 4.045935 2.703599 2.138011 3.487248 4.664092 14 H 4.601047 3.452702 2.141003 2.771142 4.219499 15 H 4.918165 4.218088 2.770247 2.141204 3.453163 16 H 4.876042 4.661458 3.485612 2.136596 2.702226 17 O 3.537995 3.680471 3.617969 3.303574 3.136168 18 S 3.281257 3.063200 3.197882 3.491148 3.680296 19 O 4.156444 3.496652 3.398622 4.021447 4.636025 6 7 8 9 10 6 C 0.000000 7 H 2.183450 0.000000 8 H 3.443306 2.495768 0.000000 9 H 2.130118 4.305005 5.012653 0.000000 10 H 1.088493 2.458890 4.307987 2.492433 0.000000 11 C 4.219344 4.573679 2.636438 4.658327 5.305551 12 C 3.676079 5.304133 4.655779 2.638777 4.573394 13 H 4.879740 4.766688 2.437281 5.614249 5.938332 14 H 4.919854 5.561121 3.717022 4.923603 6.002667 15 H 4.601695 6.001672 4.920830 3.719063 5.560935 16 H 4.044182 5.934874 5.610800 2.437842 4.764006 17 O 3.262062 4.162166 4.390326 3.552097 3.760953 18 S 3.597592 3.821110 3.474604 4.399200 4.272778 19 O 4.699364 4.715286 3.594024 5.406306 5.506745 11 12 13 14 15 11 C 0.000000 12 C 2.942344 0.000000 13 H 1.080442 4.022215 0.000000 14 H 1.080617 2.700917 1.800856 0.000000 15 H 2.701105 1.080304 3.723070 2.084805 0.000000 16 H 4.022439 1.080281 5.102389 3.723803 1.801104 17 O 4.500187 3.932636 5.116195 4.958199 4.542458 18 S 3.856684 4.275016 4.217508 4.469372 4.671139 19 O 3.543851 4.601262 3.675497 4.047224 4.674706 16 17 18 19 16 H 0.000000 17 O 4.269697 0.000000 18 S 4.903252 1.408094 0.000000 19 O 5.370552 2.624523 1.408235 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2151075 0.8712352 0.7822543 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9863326716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000553 0.000155 0.000391 Rot= 1.000000 -0.000041 -0.000016 0.000032 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) = -0.111074991299E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-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=1.46D-02 Max=2.13D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.10D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.65D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.04D-06 Max=1.25D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.52D-07 Max=3.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=6.27D-08 Max=6.72D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.09D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.97D-09 Max=2.42D-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 0.000446180 0.000101253 0.000327467 2 6 0.000385027 0.000087301 0.000279085 3 6 0.000296084 0.000075026 0.000204315 4 6 0.000298627 0.000079807 0.000201185 5 6 0.000457844 0.000099221 0.000331064 6 6 0.000497094 0.000106649 0.000373344 7 1 0.000039982 0.000008685 0.000029759 8 1 0.000030595 0.000007082 0.000022226 9 1 0.000044771 0.000008150 0.000034970 10 1 0.000050818 0.000007792 0.000038438 11 6 0.000206667 0.000060767 0.000124972 12 6 0.000142432 0.000066852 0.000099135 13 1 0.000017105 0.000004688 0.000010098 14 1 0.000010795 0.000004602 0.000005875 15 1 0.000000072 0.000007603 0.000000163 16 1 0.000012334 0.000005647 0.000008610 17 8 -0.001163581 -0.000266886 -0.000882002 18 16 -0.001394599 -0.000329764 -0.001157251 19 8 -0.000378246 -0.000134472 -0.000051452 ------------------------------------------------------------------- Cartesian Forces: Max 0.001394599 RMS 0.000360726 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 = 0.000000032 at pt 37 Maximum DWI gradient std dev = 0.003048306 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 8.84750 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067994 1.308972 1.709582 2 6 0 0.104541 -0.026608 1.759461 3 6 0 0.999786 -0.737469 0.829282 4 6 0 1.668360 0.075195 -0.221496 5 6 0 1.433879 1.530190 -0.196765 6 6 0 0.620347 2.111557 0.705891 7 1 0 -0.717180 1.833488 2.409159 8 1 0 -0.397319 -0.639661 2.508976 9 1 0 1.945383 2.115584 -0.961927 10 1 0 0.443786 3.185613 0.715168 11 6 0 1.186770 -2.062046 0.953920 12 6 0 2.446204 -0.466554 -1.173442 13 1 0 0.698257 -2.663630 1.706777 14 1 0 1.832818 -2.639765 0.308490 15 1 0 2.648700 -1.524722 -1.252955 16 1 0 2.930083 0.113964 -1.945353 17 8 0 -1.299453 0.726459 -1.588315 18 16 0 -1.802891 -0.206335 -0.661768 19 8 0 -1.983998 -1.600551 -0.584546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347602 0.000000 3 C 2.470426 1.473777 0.000000 4 C 2.875099 2.525883 1.487128 0.000000 5 C 2.436949 2.831534 2.526557 1.473976 0.000000 6 C 1.457858 2.438815 2.876830 2.470860 1.347075 7 H 1.089022 2.134781 3.471859 3.962669 3.392623 8 H 2.131820 1.090628 2.186971 3.497646 3.922063 9 H 3.441114 3.922199 3.498928 2.188189 1.090777 10 H 2.184619 3.394702 3.963929 3.471545 2.133620 11 C 3.675489 2.441950 1.343503 2.486228 3.780119 12 C 4.217286 3.778737 2.485241 1.343403 2.442475 13 H 4.045827 2.703545 2.137993 3.487191 4.663983 14 H 4.600942 3.452658 2.141003 2.771089 4.219355 15 H 4.918015 4.218025 2.770270 2.141193 3.453088 16 H 4.875967 4.661448 3.485626 2.136617 2.702199 17 O 3.568184 3.707548 3.643400 3.331705 3.170726 18 S 3.305952 3.087547 3.218746 3.510368 3.702490 19 O 4.171261 3.511931 3.412739 4.034805 4.651215 6 7 8 9 10 6 C 0.000000 7 H 2.183443 0.000000 8 H 3.443248 2.495744 0.000000 9 H 2.130107 4.305002 5.012664 0.000000 10 H 1.088511 2.458799 4.307891 2.492469 0.000000 11 C 4.219161 4.573612 2.636421 4.658171 5.305370 12 C 3.675908 5.303981 4.655726 2.638749 4.573275 13 H 4.879575 4.766641 2.437265 5.614107 5.938155 14 H 4.919662 5.561051 3.716997 4.923411 6.002485 15 H 4.601502 6.001483 4.920741 3.719030 5.560792 16 H 4.044052 5.934734 5.610758 2.437877 4.763935 17 O 3.296591 4.188598 4.412248 3.584828 3.793726 18 S 3.621491 3.843206 3.495286 4.419385 4.295209 19 O 4.714615 4.728606 3.607041 5.421450 5.521844 11 12 13 14 15 11 C 0.000000 12 C 2.942352 0.000000 13 H 1.080436 4.022204 0.000000 14 H 1.080609 2.700965 1.800834 0.000000 15 H 2.701157 1.080300 3.723083 2.084968 0.000000 16 H 4.022430 1.080272 5.102365 3.723818 1.801079 17 O 4.518852 3.952891 5.132366 4.973977 4.557213 18 S 3.871974 4.287696 4.231317 4.481223 4.680204 19 O 3.554381 4.610796 3.684398 4.055313 4.681283 16 17 18 19 16 H 0.000000 17 O 4.288543 0.000000 18 S 4.914390 1.407851 0.000000 19 O 5.379550 2.625096 1.408049 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2134574 0.8625477 0.7759550 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.5178946817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000559 0.000152 0.000400 Rot= 1.000000 -0.000038 -0.000019 0.000029 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) = -0.112936201897E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-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=1.46D-02 Max=2.15D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.85D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.04D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.92D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.03D-06 Max=4.67D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.02D-06 Max=1.24D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.49D-07 Max=2.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=6.20D-08 Max=6.70D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.08D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.94D-09 Max=2.40D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000424262 0.000092864 0.000315471 2 6 0.000370222 0.000080356 0.000270963 3 6 0.000277695 0.000068125 0.000193629 4 6 0.000269850 0.000071483 0.000183990 5 6 0.000399232 0.000087106 0.000291090 6 6 0.000450365 0.000095175 0.000340284 7 1 0.000038959 0.000007995 0.000029319 8 1 0.000030458 0.000006569 0.000022505 9 1 0.000037727 0.000007263 0.000029100 10 1 0.000045546 0.000006908 0.000034521 11 6 0.000197196 0.000055357 0.000120533 12 6 0.000137457 0.000062023 0.000097168 13 1 0.000017054 0.000004306 0.000010300 14 1 0.000009738 0.000004276 0.000005454 15 1 0.000002080 0.000006727 0.000001583 16 1 0.000011327 0.000005244 0.000008065 17 8 -0.001049232 -0.000248728 -0.000807214 18 16 -0.001315498 -0.000297828 -0.001082582 19 8 -0.000354438 -0.000115221 -0.000064178 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315498 RMS 0.000334117 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 = 0.000000029 at pt 47 Maximum DWI gradient std dev = 0.003006897 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.15261 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058115 1.311007 1.717007 2 6 0 0.113263 -0.024690 1.765904 3 6 0 1.006196 -0.735854 0.833789 4 6 0 1.674398 0.076831 -0.217185 5 6 0 1.442743 1.532190 -0.190201 6 6 0 0.630593 2.113655 0.713578 7 1 0 -0.706221 1.835701 2.417415 8 1 0 -0.388706 -0.637799 2.515267 9 1 0 1.955310 2.117790 -0.954482 10 1 0 0.455975 3.188029 0.724549 11 6 0 1.191362 -2.060834 0.956753 12 6 0 2.449497 -0.465155 -1.171237 13 1 0 0.703093 -2.662458 1.709726 14 1 0 1.835632 -2.638849 0.309825 15 1 0 2.649781 -1.523607 -1.252503 16 1 0 2.933198 0.115418 -1.943206 17 8 0 -1.317211 0.722403 -1.602362 18 16 0 -1.814358 -0.208739 -0.671109 19 8 0 -1.990238 -1.602971 -0.585729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347534 0.000000 3 C 2.470318 1.473745 0.000000 4 C 2.875046 2.525885 1.487110 0.000000 5 C 2.436994 2.831562 2.526490 1.473927 0.000000 6 C 1.457887 2.438759 2.876670 2.470729 1.347036 7 H 1.088998 2.134731 3.471763 3.962586 3.392614 8 H 2.131749 1.090605 2.186947 3.497626 3.922068 9 H 3.441168 3.922227 3.498859 2.188157 1.090770 10 H 2.184600 3.394619 3.963778 3.471451 2.133608 11 C 3.675389 2.441906 1.343495 2.486175 3.780015 12 C 4.217206 3.778730 2.485261 1.343407 2.442411 13 H 4.045727 2.703493 2.137975 3.487137 4.663890 14 H 4.600848 3.452615 2.141003 2.771038 4.219236 15 H 4.917898 4.217992 2.770296 2.141181 3.453016 16 H 4.875915 4.661455 3.485642 2.136637 2.702171 17 O 3.598609 3.734919 3.668728 3.359345 3.204263 18 S 3.331233 3.112656 3.240076 3.529733 3.724354 19 O 4.186520 3.527869 3.427177 4.048101 4.665944 6 7 8 9 10 6 C 0.000000 7 H 2.183436 0.000000 8 H 3.443190 2.495714 0.000000 9 H 2.130098 4.304999 5.012668 0.000000 10 H 1.088527 2.458717 4.307797 2.492501 0.000000 11 C 4.219000 4.573548 2.636401 4.658040 5.305212 12 C 3.675759 5.303859 4.655697 2.638713 4.573170 13 H 4.879429 4.766594 2.437246 5.613984 5.937999 14 H 4.919495 5.560985 3.716969 4.923252 6.002329 15 H 4.601334 6.001333 4.920686 3.718989 5.560668 16 H 4.043939 5.934624 5.610737 2.437896 4.763874 17 O 3.330630 4.215608 4.434765 3.616109 3.825965 18 S 3.645361 3.866094 3.517040 4.438856 4.317442 19 O 4.729721 4.742577 3.621138 5.435752 5.536647 11 12 13 14 15 11 C 0.000000 12 C 2.942352 0.000000 13 H 1.080428 4.022190 0.000000 14 H 1.080602 2.700985 1.800812 0.000000 15 H 2.701186 1.080296 3.723086 2.085058 0.000000 16 H 4.022416 1.080263 5.102340 3.723813 1.801055 17 O 4.537446 3.972939 5.148674 4.989478 4.572088 18 S 3.887743 4.300736 4.245783 4.493339 4.689929 19 O 3.565315 4.620464 3.694003 4.063538 4.688354 16 17 18 19 16 H 0.000000 17 O 4.307038 0.000000 18 S 4.925708 1.407627 0.000000 19 O 5.388490 2.625619 1.407873 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2118129 0.8539149 0.7696740 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.0522327364 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000564 0.000149 0.000409 Rot= 1.000000 -0.000035 -0.000023 0.000026 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) = -0.114654612379E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.09D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.69D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.01D-06 Max=1.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.46D-07 Max=2.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.13D-08 Max=6.67D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.07D-08 Max=1.10D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=2.39D-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 0.000403564 0.000085160 0.000304204 2 6 0.000358280 0.000073981 0.000264961 3 6 0.000261364 0.000061815 0.000184657 4 6 0.000243976 0.000063950 0.000168948 5 6 0.000346363 0.000076478 0.000255574 6 6 0.000406382 0.000084454 0.000309383 7 1 0.000037967 0.000007326 0.000028796 8 1 0.000030651 0.000006117 0.000022983 9 1 0.000031394 0.000006459 0.000024030 10 1 0.000040504 0.000006158 0.000030822 11 6 0.000187059 0.000050158 0.000115522 12 6 0.000131654 0.000057340 0.000094879 13 1 0.000016873 0.000003931 0.000010350 14 1 0.000008457 0.000003998 0.000004958 15 1 0.000003729 0.000005905 0.000002778 16 1 0.000010247 0.000004838 0.000007503 17 8 -0.000946700 -0.000231406 -0.000741240 18 16 -0.001239072 -0.000268831 -0.001014356 19 8 -0.000332692 -0.000097832 -0.000074753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239072 RMS 0.000309926 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 = 0.000000027 at pt 45 Maximum DWI gradient std dev = 0.003011265 at pt 95 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 = 0.30511 NET REACTION COORDINATE UP TO THIS POINT = 9.45771 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047953 1.313025 1.724745 2 6 0 0.122400 -0.022773 1.772741 3 6 0 1.012731 -0.734268 0.838439 4 6 0 1.680305 0.078417 -0.212912 5 6 0 1.451044 1.534073 -0.183995 6 6 0 0.640554 2.115669 0.721139 7 1 0 -0.694718 1.837916 2.426210 8 1 0 -0.379324 -0.635890 2.522227 9 1 0 1.964146 2.119806 -0.947805 10 1 0 0.467640 3.190315 0.733616 11 6 0 1.196057 -2.059654 0.959682 12 6 0 2.452887 -0.463760 -1.168902 13 1 0 0.708239 -2.661296 1.712921 14 1 0 1.838317 -2.637992 0.311056 15 1 0 2.651347 -1.522438 -1.251638 16 1 0 2.936233 0.116850 -1.941052 17 8 0 -1.334546 0.718310 -1.616313 18 16 0 -1.826014 -0.211052 -0.680589 19 8 0 -1.996576 -1.605263 -0.587191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347471 0.000000 3 C 2.470221 1.473714 0.000000 4 C 2.875004 2.525891 1.487095 0.000000 5 C 2.437036 2.831586 2.526432 1.473883 0.000000 6 C 1.457911 2.438705 2.876528 2.470613 1.347002 7 H 1.088976 2.134682 3.471675 3.962516 3.392607 8 H 2.131678 1.090582 2.186924 3.497613 3.922069 9 H 3.441215 3.922250 3.498799 2.188128 1.090763 10 H 2.184581 3.394541 3.963643 3.471367 2.133596 11 C 3.675302 2.441862 1.343487 2.486126 3.779933 12 C 4.217150 3.778743 2.485285 1.343411 2.442349 13 H 4.045638 2.703440 2.137959 3.487086 4.663814 14 H 4.600767 3.452573 2.141002 2.770990 4.219144 15 H 4.917817 4.217990 2.770324 2.141170 3.452948 16 H 4.875886 4.661481 3.485661 2.136656 2.702139 17 O 3.629281 3.762657 3.693982 3.386492 3.236745 18 S 3.357073 3.138566 3.261852 3.549196 3.745820 19 O 4.202212 3.544519 3.441945 4.061320 4.680179 6 7 8 9 10 6 C 0.000000 7 H 2.183429 0.000000 8 H 3.443130 2.495678 0.000000 9 H 2.130091 4.304996 5.012668 0.000000 10 H 1.088541 2.458644 4.307705 2.492528 0.000000 11 C 4.218863 4.573488 2.636376 4.657935 5.305081 12 C 3.675630 5.303768 4.655693 2.638668 4.573079 13 H 4.879303 4.766548 2.437219 5.613884 5.937868 14 H 4.919359 5.560925 3.716937 4.923129 6.002206 15 H 4.601191 6.001224 4.920670 3.718938 5.560562 16 H 4.043844 5.934547 5.610740 2.437894 4.763821 17 O 3.364122 4.243217 4.458007 3.645883 3.857571 18 S 3.669118 3.889768 3.539976 4.457535 4.339369 19 O 4.744630 4.757195 3.636436 5.449174 5.551078 11 12 13 14 15 11 C 0.000000 12 C 2.942341 0.000000 13 H 1.080420 4.022171 0.000000 14 H 1.080596 2.700973 1.800790 0.000000 15 H 2.701186 1.080292 3.723073 2.085064 0.000000 16 H 4.022393 1.080254 5.102310 3.723784 1.801033 17 O 4.555962 3.992758 5.165124 5.004655 4.587078 18 S 3.903938 4.314082 4.260871 4.505632 4.700276 19 O 3.576617 4.630241 3.704287 4.071827 4.695906 16 17 18 19 16 H 0.000000 17 O 4.325132 0.000000 18 S 4.937133 1.407421 0.000000 19 O 5.397334 2.626093 1.407707 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2101667 0.8453497 0.7634234 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.5896485587 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000567 0.000145 0.000417 Rot= 1.000000 -0.000033 -0.000026 0.000023 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) = -0.116244506805E-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=1.46D-02 Max=2.17D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.08D-04 Max=1.86D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.31D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.91D-05 Max=1.80D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.02D-06 Max=4.71D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.97D-07 Max=1.21D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.42D-07 Max=2.87D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=6.05D-08 Max=6.63D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.06D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.90D-09 Max=2.37D-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 0.000384260 0.000078163 0.000293670 2 6 0.000348247 0.000068067 0.000260232 3 6 0.000246539 0.000056024 0.000176916 4 6 0.000220531 0.000057136 0.000155677 5 6 0.000298584 0.000067118 0.000223977 6 6 0.000365459 0.000074484 0.000280911 7 1 0.000037057 0.000006688 0.000028208 8 1 0.000031046 0.000005734 0.000023496 9 1 0.000025660 0.000005701 0.000019668 10 1 0.000035768 0.000005511 0.000027404 11 6 0.000176647 0.000045250 0.000110239 12 6 0.000125442 0.000052862 0.000092439 13 1 0.000016604 0.000003572 0.000010281 14 1 0.000007036 0.000003787 0.000004471 15 1 0.000005086 0.000005154 0.000003783 16 1 0.000009158 0.000004435 0.000006968 17 8 -0.000855434 -0.000215111 -0.000683235 18 16 -0.001164856 -0.000242386 -0.000951773 19 8 -0.000312835 -0.000082189 -0.000083331 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164856 RMS 0.000287910 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 = 0.000000024 at pt 47 Maximum DWI gradient std dev = 0.003067521 at pt 95 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 9.76282 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037511 1.315020 1.732804 2 6 0 0.131984 -0.020856 1.780005 3 6 0 1.019391 -0.732713 0.843244 4 6 0 1.686070 0.079948 -0.208674 5 6 0 1.458749 1.535836 -0.178158 6 6 0 0.650187 2.117589 0.728554 7 1 0 -0.682666 1.840128 2.435554 8 1 0 -0.369099 -0.633931 2.529922 9 1 0 1.971849 2.121634 -0.941912 10 1 0 0.478708 3.192462 0.742328 11 6 0 1.200825 -2.058517 0.962693 12 6 0 2.456355 -0.462376 -1.166438 13 1 0 0.713670 -2.660154 1.716351 14 1 0 1.840812 -2.637206 0.312148 15 1 0 2.653387 -1.521224 -1.250359 16 1 0 2.939154 0.118254 -1.938903 17 8 0 -1.351464 0.714190 -1.630193 18 16 0 -1.837811 -0.213268 -0.690198 19 8 0 -2.003010 -1.607418 -0.588927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347413 0.000000 3 C 2.470136 1.473687 0.000000 4 C 2.874973 2.525903 1.487081 0.000000 5 C 2.437074 2.831607 2.526383 1.473844 0.000000 6 C 1.457932 2.438654 2.876402 2.470512 1.346972 7 H 1.088954 2.134634 3.471594 3.962460 3.392601 8 H 2.131609 1.090560 2.186903 3.497606 3.922068 9 H 3.441258 3.922269 3.498750 2.188101 1.090757 10 H 2.184563 3.394467 3.963524 3.471292 2.133585 11 C 3.675227 2.441819 1.343481 2.486080 3.779873 12 C 4.217121 3.778778 2.485310 1.343416 2.442287 13 H 4.045559 2.703387 2.137945 3.487039 4.663758 14 H 4.600701 3.452533 2.141002 2.770944 4.219082 15 H 4.917771 4.218019 2.770355 2.141159 3.452882 16 H 4.875881 4.661527 3.485681 2.136675 2.702103 17 O 3.660220 3.790826 3.719190 3.413149 3.268150 18 S 3.383442 3.165283 3.284033 3.568693 3.766810 19 O 4.218324 3.561911 3.457040 4.074445 4.693884 6 7 8 9 10 6 C 0.000000 7 H 2.183422 0.000000 8 H 3.443070 2.495636 0.000000 9 H 2.130085 4.304994 5.012664 0.000000 10 H 1.088553 2.458579 4.307616 2.492550 0.000000 11 C 4.218753 4.573433 2.636344 4.657860 5.304978 12 C 3.675521 5.303709 4.655716 2.638610 4.572999 13 H 4.879201 4.766502 2.437184 5.613810 5.937764 14 H 4.919254 5.560874 3.716899 4.923047 6.002118 15 H 4.601072 6.001158 4.920694 3.718877 5.560474 16 H 4.043765 5.934502 5.610768 2.437868 4.763775 17 O 3.397031 4.271455 4.482078 3.674103 3.888472 18 S 3.692680 3.914221 3.564161 4.475336 4.360893 19 O 4.759294 4.772459 3.653020 5.461678 5.565071 11 12 13 14 15 11 C 0.000000 12 C 2.942315 0.000000 13 H 1.080411 4.022145 0.000000 14 H 1.080590 2.700925 1.800767 0.000000 15 H 2.701152 1.080288 3.723041 2.084976 0.000000 16 H 4.022360 1.080245 5.102275 3.723728 1.801012 17 O 4.574400 4.012339 5.181731 5.019479 4.602193 18 S 3.920497 4.327669 4.276539 4.518013 4.711198 19 O 3.588254 4.640105 3.715226 4.080118 4.703930 16 17 18 19 16 H 0.000000 17 O 4.342792 0.000000 18 S 4.948592 1.407232 0.000000 19 O 5.406048 2.626521 1.407552 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2085133 0.8368656 0.7572152 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.1304969439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000568 0.000140 0.000424 Rot= 1.000000 -0.000030 -0.000030 0.000020 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) = -0.117718781994E-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=1.46D-02 Max=2.18D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.43D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.07D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.90D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.01D-06 Max=4.73D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.84D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.39D-07 Max=2.81D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.98D-08 Max=6.59D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 2 RMS=1.05D-08 Max=1.04D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.88D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000366346 0.000071841 0.000283745 2 6 0.000339382 0.000062561 0.000256108 3 6 0.000232832 0.000050704 0.000170048 4 6 0.000199160 0.000050993 0.000143870 5 6 0.000255392 0.000058858 0.000195879 6 6 0.000327711 0.000065240 0.000254948 7 1 0.000036250 0.000006082 0.000027546 8 1 0.000031555 0.000005429 0.000023916 9 1 0.000020441 0.000004948 0.000015956 10 1 0.000031378 0.000004926 0.000024299 11 6 0.000166186 0.000040673 0.000104869 12 6 0.000119085 0.000048622 0.000089930 13 1 0.000016286 0.000003239 0.000010117 14 1 0.000005535 0.000003662 0.000004042 15 1 0.000006212 0.000004493 0.000004638 16 1 0.000008092 0.000004033 0.000006479 17 8 -0.000774714 -0.000199983 -0.000632271 18 16 -0.001092404 -0.000218152 -0.000894021 19 8 -0.000294727 -0.000068168 -0.000090099 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092404 RMS 0.000267813 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 = 0.000000020 at pt 55 Maximum DWI gradient std dev = 0.003183007 at pt 143 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.06792 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026797 1.316986 1.741187 2 6 0 0.142031 -0.018944 1.787714 3 6 0 1.026170 -0.731194 0.848206 4 6 0 1.691676 0.081423 -0.204471 5 6 0 1.465831 1.537478 -0.172697 6 6 0 0.659456 2.119410 0.735807 7 1 0 -0.670063 1.842329 2.445460 8 1 0 -0.357980 -0.631922 2.538393 9 1 0 1.978383 2.123274 -0.936812 10 1 0 0.489124 3.194463 0.750658 11 6 0 1.205641 -2.057428 0.965775 12 6 0 2.459886 -0.461007 -1.163848 13 1 0 0.719364 -2.659041 1.720004 14 1 0 1.843068 -2.636503 0.313071 15 1 0 2.655894 -1.519970 -1.248666 16 1 0 2.941935 0.119623 -1.936768 17 8 0 -1.367978 0.710055 -1.644028 18 16 0 -1.849692 -0.215383 -0.699924 19 8 0 -2.009538 -1.609427 -0.590927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347360 0.000000 3 C 2.470060 1.473661 0.000000 4 C 2.874952 2.525920 1.487069 0.000000 5 C 2.437110 2.831626 2.526345 1.473809 0.000000 6 C 1.457949 2.438605 2.876292 2.470423 1.346946 7 H 1.088934 2.134588 3.471520 3.962415 3.392598 8 H 2.131540 1.090538 2.186884 3.497607 3.922065 9 H 3.441297 3.922286 3.498712 2.188077 1.090752 10 H 2.184546 3.394399 3.963422 3.471227 2.133574 11 C 3.675165 2.441775 1.343476 2.486039 3.779837 12 C 4.217117 3.778834 2.485337 1.343421 2.442226 13 H 4.045491 2.703333 2.137933 3.486996 4.663722 14 H 4.600651 3.452493 2.141003 2.770901 4.219052 15 H 4.917761 4.218079 2.770386 2.141149 3.452818 16 H 4.875900 4.661591 3.485703 2.136694 2.702063 17 O 3.691452 3.819480 3.744380 3.439329 3.298472 18 S 3.410297 3.192788 3.306562 3.588155 3.787239 19 O 4.234845 3.580059 3.472452 4.087457 4.707029 6 7 8 9 10 6 C 0.000000 7 H 2.183416 0.000000 8 H 3.443010 2.495587 0.000000 9 H 2.130079 4.304992 5.012659 0.000000 10 H 1.088564 2.458523 4.307529 2.492567 0.000000 11 C 4.218670 4.573384 2.636305 4.657814 5.304906 12 C 3.675430 5.303682 4.655767 2.638541 4.572930 13 H 4.879122 4.766459 2.437138 5.613763 5.937689 14 H 4.919182 5.560831 3.716855 4.923007 6.002067 15 H 4.600977 6.001134 4.920760 3.718804 5.560401 16 H 4.043701 5.934490 5.610823 2.437819 4.763735 17 O 3.429342 4.300354 4.507066 3.700739 3.918626 18 S 3.715966 3.939435 3.589625 4.492170 4.381928 19 O 4.773676 4.788367 3.670940 5.473227 5.578577 11 12 13 14 15 11 C 0.000000 12 C 2.942275 0.000000 13 H 1.080401 4.022110 0.000000 14 H 1.080585 2.700840 1.800744 0.000000 15 H 2.701082 1.080285 3.722987 2.084791 0.000000 16 H 4.022316 1.080236 5.102233 3.723643 1.800992 17 O 4.592772 4.031687 5.198512 5.033935 4.617453 18 S 3.937352 4.341430 4.292735 4.530392 4.722644 19 O 3.600195 4.650039 3.726795 4.088358 4.712418 16 17 18 19 16 H 0.000000 17 O 4.360007 0.000000 18 S 4.960011 1.407060 0.000000 19 O 5.414610 2.626904 1.407406 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2068495 0.8284759 0.7510611 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.6751596257 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000567 0.000135 0.000432 Rot= 1.000000 -0.000027 -0.000035 0.000016 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) = -0.119088859304E-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=1.46D-02 Max=2.19D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.30D-05 Max=8.01D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.71D-07 Max=1.20D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.36D-07 Max=2.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.91D-08 Max=6.55D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.04D-08 Max=9.93D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.34D-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 0.000349706 0.000066171 0.000274234 2 6 0.000331114 0.000057400 0.000252071 3 6 0.000219930 0.000045823 0.000163775 4 6 0.000179582 0.000045468 0.000133270 5 6 0.000216383 0.000051556 0.000170934 6 6 0.000293112 0.000056670 0.000231460 7 1 0.000035548 0.000005509 0.000026793 8 1 0.000032112 0.000005218 0.000024148 9 1 0.000015676 0.000004175 0.000012849 10 1 0.000027349 0.000004373 0.000021517 11 6 0.000155834 0.000036459 0.000099519 12 6 0.000112771 0.000044643 0.000087404 13 1 0.000015931 0.000002936 0.000009870 14 1 0.000003997 0.000003624 0.000003709 15 1 0.000007132 0.000003939 0.000005353 16 1 0.000007070 0.000003630 0.000006049 17 8 -0.000703657 -0.000186084 -0.000587436 18 16 -0.001021361 -0.000195815 -0.000840267 19 8 -0.000278229 -0.000055693 -0.000095253 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021361 RMS 0.000249381 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 = 0.000000017 at pt 59 Maximum DWI gradient std dev = 0.003364350 at pt 143 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.37302 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015817 1.318920 1.749895 2 6 0 0.152546 -0.017039 1.795876 3 6 0 1.033057 -0.729714 0.853325 4 6 0 1.697109 0.082838 -0.200304 5 6 0 1.472266 1.538996 -0.167614 6 6 0 0.668335 2.121127 0.742891 7 1 0 -0.656908 1.844516 2.455930 8 1 0 -0.345944 -0.629865 2.547660 9 1 0 1.983721 2.124727 -0.932509 10 1 0 0.498851 3.196312 0.758590 11 6 0 1.210479 -2.056394 0.968917 12 6 0 2.463464 -0.459658 -1.161134 13 1 0 0.725296 -2.657964 1.723869 14 1 0 1.845044 -2.635888 0.313809 15 1 0 2.658857 -1.518683 -1.246560 16 1 0 2.944559 0.120955 -1.934650 17 8 0 -1.384115 0.705913 -1.657851 18 16 0 -1.861597 -0.217393 -0.709750 19 8 0 -2.016163 -1.611283 -0.593181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347310 0.000000 3 C 2.469995 1.473638 0.000000 4 C 2.874942 2.525943 1.487058 0.000000 5 C 2.437143 2.831643 2.526315 1.473778 0.000000 6 C 1.457964 2.438559 2.876198 2.470348 1.346923 7 H 1.088914 2.134543 3.471453 3.962384 3.392596 8 H 2.131473 1.090517 2.186866 3.497616 3.922061 9 H 3.441332 3.922301 3.498686 2.188054 1.090748 10 H 2.184530 3.394336 3.963336 3.471170 2.133562 11 C 3.675115 2.441731 1.343472 2.486000 3.779823 12 C 4.217139 3.778910 2.485365 1.343427 2.442165 13 H 4.045433 2.703278 2.137922 3.486956 4.663706 14 H 4.600614 3.452455 2.141004 2.770860 4.219051 15 H 4.917785 4.218169 2.770418 2.141140 3.452756 16 H 4.875943 4.661674 3.485726 2.136713 2.702019 17 O 3.723003 3.848664 3.769583 3.465056 3.327724 18 S 3.437589 3.221036 3.329369 3.607501 3.807027 19 O 4.251762 3.598959 3.488164 4.100341 4.719587 6 7 8 9 10 6 C 0.000000 7 H 2.183411 0.000000 8 H 3.442951 2.495532 0.000000 9 H 2.130075 4.304992 5.012653 0.000000 10 H 1.088574 2.458474 4.307445 2.492579 0.000000 11 C 4.218612 4.573340 2.636259 4.657799 5.304863 12 C 3.675357 5.303686 4.655845 2.638459 4.572872 13 H 4.879065 4.766417 2.437082 5.613743 5.937642 14 H 4.919141 5.560797 3.716806 4.923007 6.002052 15 H 4.600903 6.001153 4.920867 3.718719 5.560345 16 H 4.043651 5.934511 5.610904 2.437745 4.763702 17 O 3.461061 4.329947 4.533037 3.725785 3.948016 18 S 3.738903 3.965385 3.616359 4.507951 4.402399 19 O 4.787745 4.804914 3.690216 5.483793 5.591561 11 12 13 14 15 11 C 0.000000 12 C 2.942219 0.000000 13 H 1.080390 4.022067 0.000000 14 H 1.080580 2.700718 1.800720 0.000000 15 H 2.700976 1.080283 3.722912 2.084512 0.000000 16 H 4.022261 1.080227 5.102184 3.723531 1.800973 17 O 4.611092 4.050821 5.215488 5.048024 4.632884 18 S 3.954427 4.355295 4.309397 4.542684 4.734557 19 O 3.612408 4.660029 3.738965 4.096507 4.721366 16 17 18 19 16 H 0.000000 17 O 4.376782 0.000000 18 S 4.971317 1.406904 0.000000 19 O 5.423003 2.627243 1.407270 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2051745 0.8201933 0.7449718 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.2240178883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000565 0.000130 0.000439 Rot= 1.000000 -0.000024 -0.000039 0.000013 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) = -0.120364656153E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.20D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.06D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.29D-05 Max=7.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.89D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=4.00D-06 Max=4.76D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.58D-07 Max=1.19D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.33D-07 Max=2.70D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.85D-08 Max=6.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.03D-08 Max=9.71D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.84D-09 Max=2.33D-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 0.000334142 0.000061097 0.000264909 2 6 0.000323024 0.000052562 0.000247744 3 6 0.000207615 0.000041342 0.000157880 4 6 0.000161614 0.000040527 0.000123679 5 6 0.000181226 0.000045097 0.000148849 6 6 0.000261532 0.000048718 0.000210307 7 1 0.000034932 0.000004965 0.000025926 8 1 0.000032663 0.000005103 0.000024126 9 1 0.000011318 0.000003358 0.000010317 10 1 0.000023680 0.000003823 0.000019058 11 6 0.000145671 0.000032618 0.000094244 12 6 0.000106564 0.000040928 0.000084854 13 1 0.000015549 0.000002666 0.000009545 14 1 0.000002450 0.000003679 0.000003489 15 1 0.000007878 0.000003509 0.000005949 16 1 0.000006108 0.000003228 0.000005680 17 8 -0.000641330 -0.000173420 -0.000547815 18 16 -0.000951406 -0.000175119 -0.000789761 19 8 -0.000263229 -0.000044681 -0.000098980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000951406 RMS 0.000232369 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 = 0.000000014 at pt 71 Maximum DWI gradient std dev = 0.003633295 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.67812 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004579 1.320817 1.758925 2 6 0 0.163524 -0.015143 1.804488 3 6 0 1.040038 -0.728276 0.858597 4 6 0 1.702357 0.084192 -0.196174 5 6 0 1.478040 1.540390 -0.162909 6 6 0 0.676806 2.122738 0.749802 7 1 0 -0.643204 1.846686 2.466961 8 1 0 -0.332982 -0.627763 2.557722 9 1 0 1.987848 2.125995 -0.928995 10 1 0 0.507865 3.198009 0.766122 11 6 0 1.215315 -2.055418 0.972110 12 6 0 2.467077 -0.458330 -1.158299 13 1 0 0.731440 -2.656927 1.727934 14 1 0 1.846709 -2.635365 0.314350 15 1 0 2.662266 -1.517364 -1.244047 16 1 0 2.947013 0.122247 -1.932551 17 8 0 -1.399914 0.701770 -1.671691 18 16 0 -1.873460 -0.219295 -0.719652 19 8 0 -2.022890 -1.612979 -0.595677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347265 0.000000 3 C 2.469939 1.473616 0.000000 4 C 2.874941 2.525970 1.487049 0.000000 5 C 2.437174 2.831657 2.526295 1.473750 0.000000 6 C 1.457976 2.438515 2.876119 2.470283 1.346903 7 H 1.088896 2.134499 3.471393 3.962364 3.392596 8 H 2.131406 1.090497 2.186850 3.497632 3.922056 9 H 3.441365 3.922315 3.498670 2.188034 1.090745 10 H 2.184516 3.394278 3.963266 3.471122 2.133551 11 C 3.675075 2.441688 1.343470 2.485966 3.779831 12 C 4.217185 3.779005 2.485394 1.343433 2.442105 13 H 4.045384 2.703223 2.137913 3.486919 4.663708 14 H 4.600591 3.452418 2.141007 2.770823 4.219078 15 H 4.917843 4.218287 2.770451 2.141132 3.452696 16 H 4.876008 4.661775 3.485750 2.136731 2.701970 17 O 3.754904 3.878417 3.794833 3.490364 3.355939 18 S 3.465257 3.249963 3.352372 3.626652 3.826095 19 O 4.269061 3.618601 3.504160 4.113083 4.731546 6 7 8 9 10 6 C 0.000000 7 H 2.183407 0.000000 8 H 3.442892 2.495471 0.000000 9 H 2.130071 4.304993 5.012647 0.000000 10 H 1.088584 2.458432 4.307365 2.492586 0.000000 11 C 4.218578 4.573301 2.636207 4.657812 5.304848 12 C 3.675301 5.303721 4.655948 2.638366 4.572824 13 H 4.879030 4.766376 2.437016 5.613749 5.937621 14 H 4.919130 5.560772 3.716751 4.923046 6.002071 15 H 4.600851 6.001212 4.921011 3.718624 5.560303 16 H 4.043615 5.934564 5.611010 2.437648 4.763674 17 O 3.492213 4.360262 4.560037 3.749260 3.976653 18 S 3.761419 3.992031 3.644324 4.522600 4.422240 19 O 4.801485 4.822091 3.710844 5.493363 5.604000 11 12 13 14 15 11 C 0.000000 12 C 2.942149 0.000000 13 H 1.080379 4.022016 0.000000 14 H 1.080577 2.700562 1.800697 0.000000 15 H 2.700837 1.080280 3.722817 2.084145 0.000000 16 H 4.022195 1.080219 5.102129 3.723393 1.800956 17 O 4.629383 4.069769 5.232682 5.061757 4.648520 18 S 3.971641 4.369188 4.326457 4.554801 4.746871 19 O 3.624869 4.670070 3.751710 4.104536 4.730772 16 17 18 19 16 H 0.000000 17 O 4.393139 0.000000 18 S 4.982442 1.406764 0.000000 19 O 5.431222 2.627539 1.407143 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2034899 0.8120292 0.7389564 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.7774247533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000562 0.000124 0.000446 Rot= 1.000000 -0.000022 -0.000043 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) = -0.121554628197E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.21D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.05D-04 Max=1.87D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.28D-05 Max=7.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.88D-05 Max=1.79D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.99D-06 Max=4.78D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.45D-07 Max=1.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.30D-07 Max=2.64D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.78D-08 Max=6.45D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.02D-08 Max=9.64D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.83D-09 Max=2.31D-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 0.000319436 0.000056582 0.000255539 2 6 0.000314781 0.000048020 0.000242863 3 6 0.000195731 0.000037234 0.000152191 4 6 0.000145102 0.000036134 0.000114942 5 6 0.000149648 0.000039378 0.000129373 6 6 0.000232782 0.000041321 0.000191316 7 1 0.000034387 0.000004449 0.000024926 8 1 0.000033172 0.000005085 0.000023814 9 1 0.000007331 0.000002483 0.000008321 10 1 0.000020353 0.000003260 0.000016898 11 6 0.000135729 0.000029144 0.000089046 12 6 0.000100511 0.000037486 0.000082264 13 1 0.000015144 0.000002430 0.000009151 14 1 0.000000921 0.000003821 0.000003393 15 1 0.000008455 0.000003206 0.000006432 16 1 0.000005214 0.000002827 0.000005375 17 8 -0.000586776 -0.000161987 -0.000512530 18 16 -0.000882306 -0.000155816 -0.000741850 19 8 -0.000249615 -0.000035056 -0.000101463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882306 RMS 0.000216554 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 = 0.000000012 at pt 63 Maximum DWI gradient std dev = 0.004032000 at pt 191 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 10.98322 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006905 1.322676 1.768268 2 6 0 0.174952 -0.013259 1.813536 3 6 0 1.047097 -0.726882 0.864013 4 6 0 1.707409 0.085483 -0.192083 5 6 0 1.483144 1.541659 -0.158575 6 6 0 0.684860 2.124242 0.756541 7 1 0 -0.628959 1.848837 2.478541 8 1 0 -0.319106 -0.625619 2.568563 9 1 0 1.990763 2.127079 -0.926252 10 1 0 0.516158 3.199553 0.773259 11 6 0 1.220126 -2.054502 0.975344 12 6 0 2.470714 -0.457024 -1.155347 13 1 0 0.737770 -2.655934 1.732185 14 1 0 1.848037 -2.634936 0.314690 15 1 0 2.666107 -1.516017 -1.241135 16 1 0 2.949289 0.123500 -1.930469 17 8 0 -1.415420 0.697627 -1.685583 18 16 0 -1.885212 -0.221088 -0.729607 19 8 0 -2.029725 -1.614510 -0.598405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347223 0.000000 3 C 2.469891 1.473597 0.000000 4 C 2.874949 2.526001 1.487040 0.000000 5 C 2.437203 2.831671 2.526283 1.473725 0.000000 6 C 1.457986 2.438474 2.876052 2.470229 1.346885 7 H 1.088879 2.134457 3.471339 3.962356 3.392598 8 H 2.131340 1.090479 2.186836 3.497655 3.922051 9 H 3.441395 3.922328 3.498665 2.188015 1.090744 10 H 2.184503 3.394225 3.963209 3.471080 2.133540 11 C 3.675046 2.441644 1.343469 2.485934 3.779858 12 C 4.217252 3.779116 2.485423 1.343439 2.442045 13 H 4.045343 2.703167 2.137906 3.486886 4.663726 14 H 4.600581 3.452382 2.141011 2.770789 4.219131 15 H 4.917930 4.218429 2.770483 2.141124 3.452639 16 H 4.876095 4.661890 3.485774 2.136750 2.701919 17 O 3.787186 3.908769 3.820164 3.515298 3.383167 18 S 3.493235 3.279488 3.375483 3.645523 3.844369 19 O 4.286731 3.638965 3.520424 4.125681 4.742900 6 7 8 9 10 6 C 0.000000 7 H 2.183404 0.000000 8 H 3.442835 2.495405 0.000000 9 H 2.130067 4.304995 5.012642 0.000000 10 H 1.088593 2.458397 4.307288 2.492589 0.000000 11 C 4.218565 4.573267 2.636150 4.657851 5.304857 12 C 3.675259 5.303783 4.656074 2.638263 4.572786 13 H 4.879012 4.766336 2.436943 5.613777 5.937624 14 H 4.919145 5.560754 3.716692 4.923119 6.002120 15 H 4.600819 6.001307 4.921189 3.718520 5.560275 16 H 4.043591 5.934646 5.611138 2.437530 4.763652 17 O 3.522836 4.391325 4.588098 3.771207 4.004564 18 S 3.783448 4.019325 3.673453 4.536049 4.441392 19 O 4.814885 4.839888 3.732802 5.501936 5.615887 11 12 13 14 15 11 C 0.000000 12 C 2.942066 0.000000 13 H 1.080368 4.021957 0.000000 14 H 1.080574 2.700377 1.800673 0.000000 15 H 2.700668 1.080279 3.722704 2.083701 0.000000 16 H 4.022120 1.080211 5.102068 3.723233 1.800941 17 O 4.647671 4.088570 5.250117 5.075156 4.664398 18 S 3.988907 4.383037 4.343838 4.566657 4.759517 19 O 3.637555 4.680162 3.765002 4.112426 4.740637 16 17 18 19 16 H 0.000000 17 O 4.409113 0.000000 18 S 4.993317 1.406639 0.000000 19 O 5.439270 2.627795 1.407027 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2017991 0.8039936 0.7330229 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.3356885166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000557 0.000119 0.000452 Rot= 1.000000 -0.000020 -0.000047 0.000007 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) = -0.122665880259E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.22D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.44D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.04D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.27D-05 Max=7.96D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.98D-06 Max=4.79D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.32D-07 Max=1.17D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.27D-07 Max=2.58D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.72D-08 Max=6.39D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=9.55D-08 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.81D-09 Max=2.30D-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 0.000305376 0.000052576 0.000245956 2 6 0.000306175 0.000043748 0.000237241 3 6 0.000184165 0.000033474 0.000146605 4 6 0.000129910 0.000032246 0.000106900 5 6 0.000121401 0.000034314 0.000112274 6 6 0.000206647 0.000034436 0.000174265 7 1 0.000033882 0.000003954 0.000023776 8 1 0.000033608 0.000005162 0.000023198 9 1 0.000003693 0.000001546 0.000006827 10 1 0.000017351 0.000002672 0.000015022 11 6 0.000126020 0.000026025 0.000083926 12 6 0.000094624 0.000034309 0.000079625 13 1 0.000014714 0.000002227 0.000008689 14 1 -0.000000573 0.000004044 0.000003415 15 1 0.000008883 0.000003039 0.000006812 16 1 0.000004389 0.000002428 0.000005126 17 8 -0.000539030 -0.000151727 -0.000480805 18 16 -0.000813975 -0.000137698 -0.000695984 19 8 -0.000237259 -0.000026774 -0.000102869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813975 RMS 0.000201745 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 = 0.000000010 at pt 18 Maximum DWI gradient std dev = 0.004660644 at pt 25 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.28832 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018624 1.324494 1.777912 2 6 0 0.186814 -0.011390 1.823002 3 6 0 1.054217 -0.725534 0.869564 4 6 0 1.712256 0.086713 -0.188032 5 6 0 1.487579 1.542804 -0.154602 6 6 0 0.692491 2.125638 0.763111 7 1 0 -0.614186 1.850968 2.490652 8 1 0 -0.304333 -0.623437 2.580155 9 1 0 1.992476 2.127983 -0.924255 10 1 0 0.523728 3.200945 0.780013 11 6 0 1.224890 -2.053648 0.978611 12 6 0 2.474367 -0.455741 -1.152281 13 1 0 0.744259 -2.654986 1.736605 14 1 0 1.849007 -2.634599 0.314827 15 1 0 2.670364 -1.514639 -1.237837 16 1 0 2.951386 0.124715 -1.928402 17 8 0 -1.430684 0.693484 -1.699560 18 16 0 -1.896784 -0.222771 -0.739586 19 8 0 -2.036682 -1.615876 -0.601353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347185 0.000000 3 C 2.469851 1.473579 0.000000 4 C 2.874965 2.526035 1.487034 0.000000 5 C 2.437231 2.831682 2.526277 1.473703 0.000000 6 C 1.457994 2.438435 2.875997 2.470184 1.346869 7 H 1.088863 2.134417 3.471291 3.962358 3.392602 8 H 2.131275 1.090462 2.186825 3.497685 3.922046 9 H 3.441423 3.922341 3.498668 2.187998 1.090744 10 H 2.184491 3.394177 3.963165 3.471045 2.133529 11 C 3.675024 2.441601 1.343468 2.485905 3.779900 12 C 4.217338 3.779240 2.485452 1.343445 2.441986 13 H 4.045308 2.703111 2.137901 3.486856 4.663758 14 H 4.600580 3.452347 2.141017 2.770759 4.219205 15 H 4.918042 4.218591 2.770515 2.141118 3.452584 16 H 4.876200 4.662019 3.485798 2.136768 2.701865 17 O 3.819879 3.939745 3.845615 3.539910 3.409472 18 S 3.521451 3.309520 3.398609 3.664036 3.861784 19 O 4.304761 3.660029 3.536943 4.138137 4.753658 6 7 8 9 10 6 C 0.000000 7 H 2.183403 0.000000 8 H 3.442778 2.495336 0.000000 9 H 2.130064 4.304999 5.012638 0.000000 10 H 1.088601 2.458369 4.307215 2.492588 0.000000 11 C 4.218569 4.573237 2.636090 4.657910 5.304887 12 C 3.675231 5.303869 4.656218 2.638152 4.572757 13 H 4.879010 4.766297 2.436865 5.613825 5.937646 14 H 4.919181 5.560742 3.716632 4.923220 6.002195 15 H 4.600803 6.001434 4.921394 3.718409 5.560260 16 H 4.043580 5.934753 5.611285 2.437397 4.763636 17 O 3.552983 4.423157 4.617240 3.791690 4.031795 18 S 3.804927 4.047208 3.703662 4.548240 4.459809 19 O 4.827948 4.858292 3.756056 5.509525 5.627223 11 12 13 14 15 11 C 0.000000 12 C 2.941972 0.000000 13 H 1.080357 4.021893 0.000000 14 H 1.080572 2.700167 1.800650 0.000000 15 H 2.700475 1.080278 3.722577 2.083195 0.000000 16 H 4.022037 1.080204 5.102003 3.723054 1.800927 17 O 4.665984 4.107269 5.267814 5.088248 4.680555 18 S 4.006140 4.396766 4.361457 4.578171 4.772422 19 O 3.650449 4.690309 3.778813 4.120165 4.750962 16 17 18 19 16 H 0.000000 17 O 4.424750 0.000000 18 S 5.003877 1.406529 0.000000 19 O 5.447159 2.628010 1.406920 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.2001075 0.7960944 0.7271774 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.8990671466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000552 0.000113 0.000458 Rot= 1.000000 -0.000017 -0.000051 0.000005 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) = -0.123704333010E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.26D-05 Max=7.94D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.87D-05 Max=1.78D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.97D-06 Max=4.80D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.20D-07 Max=1.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.24D-07 Max=2.52D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=5.65D-08 Max=6.33D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.98D-09 Max=9.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291764 0.000049028 0.000236013 2 6 0.000297080 0.000039730 0.000230806 3 6 0.000172856 0.000030036 0.000141029 4 6 0.000115942 0.000028828 0.000099467 5 6 0.000096247 0.000029834 0.000097333 6 6 0.000182913 0.000028015 0.000158950 7 1 0.000033397 0.000003481 0.000022473 8 1 0.000033946 0.000005323 0.000022276 9 1 0.000000385 0.000000547 0.000005792 10 1 0.000014648 0.000002057 0.000013400 11 6 0.000116539 0.000023247 0.000078868 12 6 0.000088904 0.000031393 0.000076915 13 1 0.000014260 0.000002055 0.000008169 14 1 -0.000002020 0.000004339 0.000003549 15 1 0.000009163 0.000003001 0.000007094 16 1 0.000003633 0.000002033 0.000004926 17 8 -0.000497195 -0.000142570 -0.000451926 18 16 -0.000746416 -0.000120623 -0.000651787 19 8 -0.000226046 -0.000019751 -0.000103346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746416 RMS 0.000187791 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 = 0.000000009 at pt 18 Maximum DWI gradient std dev = 0.005553319 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.59343 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030565 1.326273 1.787841 2 6 0 0.199089 -0.009536 1.832863 3 6 0 1.061384 -0.724232 0.875240 4 6 0 1.716892 0.087881 -0.184021 5 6 0 1.491350 1.543827 -0.150973 6 6 0 0.699700 2.126927 0.769518 7 1 0 -0.598902 1.853080 2.503269 8 1 0 -0.288693 -0.621220 2.592459 9 1 0 1.993006 2.128710 -0.922970 10 1 0 0.530584 3.202188 0.786401 11 6 0 1.229586 -2.052856 0.981901 12 6 0 2.478025 -0.454477 -1.149105 13 1 0 0.750875 -2.654086 1.741180 14 1 0 1.849602 -2.634353 0.314763 15 1 0 2.675018 -1.513230 -1.234167 16 1 0 2.953303 0.125896 -1.926347 17 8 0 -1.445765 0.689340 -1.713653 18 16 0 -1.908108 -0.224344 -0.749562 19 8 0 -2.043777 -1.617076 -0.604513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347150 0.000000 3 C 2.469818 1.473562 0.000000 4 C 2.874987 2.526071 1.487028 0.000000 5 C 2.437257 2.831693 2.526277 1.473683 0.000000 6 C 1.458002 2.438399 2.875952 2.470147 1.346855 7 H 1.088849 2.134379 3.471248 3.962367 3.392608 8 H 2.131212 1.090447 2.186816 3.497719 3.922041 9 H 3.441449 3.922353 3.498679 2.187982 1.090745 10 H 2.184481 3.394134 3.963132 3.471016 2.133518 11 C 3.675010 2.441559 1.343469 2.485879 3.779954 12 C 4.217438 3.779373 2.485480 1.343452 2.441929 13 H 4.045279 2.703057 2.137897 3.486828 4.663799 14 H 4.600588 3.452315 2.141024 2.770732 4.219294 15 H 4.918174 4.218767 2.770547 2.141114 3.452532 16 H 4.876319 4.662156 3.485823 2.136786 2.701812 17 O 3.853011 3.971367 3.871221 3.564257 3.434932 18 S 3.549828 3.339961 3.421658 3.682111 3.878279 19 O 4.323142 3.681771 3.553711 4.150461 4.763835 6 7 8 9 10 6 C 0.000000 7 H 2.183404 0.000000 8 H 3.442723 2.495264 0.000000 9 H 2.130061 4.305005 5.012634 0.000000 10 H 1.088610 2.458347 4.307146 2.492585 0.000000 11 C 4.218586 4.573211 2.636029 4.657986 5.304932 12 C 3.675215 5.303974 4.656376 2.638036 4.572735 13 H 4.879020 4.766259 2.436786 5.613887 5.937683 14 H 4.919234 5.560735 3.716572 4.923344 6.002287 15 H 4.600802 6.001585 4.921619 3.718294 5.560256 16 H 4.043580 5.934881 5.611446 2.437252 4.763626 17 O 3.582711 4.455772 4.647472 3.810789 4.058402 18 S 3.825799 4.075612 3.734852 4.559125 4.477445 19 O 4.840680 4.877290 3.780567 5.516153 5.638021 11 12 13 14 15 11 C 0.000000 12 C 2.941871 0.000000 13 H 1.080345 4.021825 0.000000 14 H 1.080570 2.699942 1.800626 0.000000 15 H 2.700265 1.080277 3.722441 2.082646 0.000000 16 H 4.021948 1.080197 5.101935 3.722863 1.800914 17 O 4.684352 4.125914 5.285793 5.101064 4.697029 18 S 4.023250 4.410301 4.379227 4.589261 4.785511 19 O 3.663539 4.700523 3.793119 4.127750 4.761752 16 17 18 19 16 H 0.000000 17 O 4.440102 0.000000 18 S 5.014061 1.406433 0.000000 19 O 5.454907 2.628187 1.406822 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1984218 0.7883383 0.7214248 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.4677688989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000546 0.000108 0.000464 Rot= 1.000000 -0.000015 -0.000054 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) = -0.124674927948E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.23D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.52D-03 Max=1.35D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.03D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.24D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.86D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.96D-06 Max=4.81D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=9.08D-07 Max=1.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.21D-07 Max=2.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.59D-08 Max=6.28D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.88D-09 Max=9.30D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278469 0.000045898 0.000225637 2 6 0.000287438 0.000035952 0.000223540 3 6 0.000161761 0.000026882 0.000135426 4 6 0.000103118 0.000025842 0.000092547 5 6 0.000073959 0.000025865 0.000084336 6 6 0.000161359 0.000022026 0.000145169 7 1 0.000032908 0.000003029 0.000021020 8 1 0.000034178 0.000005560 0.000021071 9 1 -0.000002603 -0.000000501 0.000005172 10 1 0.000012222 0.000001416 0.000012009 11 6 0.000107287 0.000020798 0.000073858 12 6 0.000083336 0.000028725 0.000074121 13 1 0.000013778 0.000001909 0.000007589 14 1 -0.000003409 0.000004700 0.000003788 15 1 0.000009313 0.000003084 0.000007288 16 1 0.000002944 0.000001646 0.000004767 17 8 -0.000460437 -0.000134467 -0.000425249 18 16 -0.000679774 -0.000104458 -0.000609057 19 8 -0.000215848 -0.000013903 -0.000103029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679774 RMS 0.000174583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000007 at pt 30 Maximum DWI gradient std dev = 0.006749334 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 11.89853 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042714 1.328012 1.798037 2 6 0 0.211756 -0.007699 1.843093 3 6 0 1.068580 -0.722977 0.881027 4 6 0 1.721314 0.088989 -0.180050 5 6 0 1.494466 1.544730 -0.147674 6 6 0 0.706490 2.128110 0.775770 7 1 0 -0.583124 1.855173 2.516363 8 1 0 -0.272216 -0.618968 2.605436 9 1 0 1.992381 2.129262 -0.922357 10 1 0 0.536737 3.203282 0.792441 11 6 0 1.234193 -2.052124 0.985207 12 6 0 2.481683 -0.453230 -1.145824 13 1 0 0.757590 -2.653234 1.745890 14 1 0 1.849806 -2.634194 0.314502 15 1 0 2.680052 -1.511785 -1.230142 16 1 0 2.955042 0.127048 -1.924299 17 8 0 -1.460719 0.685190 -1.727893 18 16 0 -1.919115 -0.225808 -0.759504 19 8 0 -2.051030 -1.618110 -0.607877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347118 0.000000 3 C 2.469790 1.473547 0.000000 4 C 2.875014 2.526109 1.487023 0.000000 5 C 2.437282 2.831702 2.526282 1.473665 0.000000 6 C 1.458008 2.438364 2.875915 2.470116 1.346843 7 H 1.088836 2.134342 3.471211 3.962384 3.392616 8 H 2.131151 1.090433 2.186809 3.497756 3.922036 9 H 3.441475 3.922364 3.498695 2.187969 1.090748 10 H 2.184473 3.394095 3.963107 3.470991 2.133508 11 C 3.675001 2.441520 1.343470 2.485855 3.780015 12 C 4.217548 3.779510 2.485508 1.343459 2.441873 13 H 4.045255 2.703006 2.137895 3.486804 4.663847 14 H 4.600602 3.452286 2.141032 2.770708 4.219394 15 H 4.918320 4.218950 2.770577 2.141110 3.452483 16 H 4.876449 4.662298 3.485848 2.136805 2.701759 17 O 3.886607 4.003650 3.897018 3.588399 3.459627 18 S 3.578288 3.370712 3.444538 3.699674 3.893800 19 O 4.341869 3.704171 3.570724 4.162668 4.773457 6 7 8 9 10 6 C 0.000000 7 H 2.183406 0.000000 8 H 3.442670 2.495190 0.000000 9 H 2.130059 4.305014 5.012633 0.000000 10 H 1.088618 2.458331 4.307081 2.492580 0.000000 11 C 4.218612 4.573188 2.635971 4.658072 5.304987 12 C 3.675207 5.304091 4.656541 2.637919 4.572720 13 H 4.879036 4.766223 2.436710 5.613957 5.937729 14 H 4.919297 5.560734 3.716516 4.923480 6.002392 15 H 4.600812 6.001752 4.921856 3.718178 5.560261 16 H 4.043588 5.935024 5.611615 2.437102 4.763622 17 O 3.612082 4.489180 4.678793 3.828594 4.084446 18 S 3.846010 4.104468 3.766918 4.568663 4.494263 19 O 4.853098 4.896869 3.806291 5.521854 5.648297 11 12 13 14 15 11 C 0.000000 12 C 2.941766 0.000000 13 H 1.080335 4.021756 0.000000 14 H 1.080570 2.699709 1.800603 0.000000 15 H 2.700046 1.080277 3.722302 2.082075 0.000000 16 H 4.021857 1.080192 5.101867 3.722665 1.800901 17 O 4.702802 4.144555 5.304068 5.113635 4.713856 18 S 4.040148 4.423572 4.397061 4.599846 4.798706 19 O 3.676816 4.710820 3.807893 4.135182 4.773013 16 17 18 19 16 H 0.000000 17 O 4.455226 0.000000 18 S 5.023809 1.406351 0.000000 19 O 5.462536 2.628326 1.406733 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1967497 0.7807306 0.7157689 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 331.0419685630 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000539 0.000103 0.000469 Rot= 1.000000 -0.000014 -0.000058 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.125581847403E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.24D-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=1.11D-03 Max=1.45D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.02D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.23D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.85D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.95D-06 Max=4.82D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.95D-07 Max=1.14D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.18D-07 Max=2.40D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.53D-08 Max=6.22D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.79D-09 Max=9.14D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265396 0.000043142 0.000214816 2 6 0.000277263 0.000032396 0.000215479 3 6 0.000150884 0.000023999 0.000129783 4 6 0.000091346 0.000023244 0.000086073 5 6 0.000054318 0.000022357 0.000073091 6 6 0.000141796 0.000016448 0.000132751 7 1 0.000032404 0.000002599 0.000019429 8 1 0.000034297 0.000005862 0.000019602 9 1 -0.000005284 -0.000001591 0.000004908 10 1 0.000010049 0.000000754 0.000010821 11 6 0.000098263 0.000018656 0.000068891 12 6 0.000077926 0.000026297 0.000071244 13 1 0.000013270 0.000001789 0.000006963 14 1 -0.000004737 0.000005115 0.000004117 15 1 0.000009339 0.000003276 0.000007398 16 1 0.000002320 0.000001268 0.000004644 17 8 -0.000428002 -0.000127361 -0.000400235 18 16 -0.000614316 -0.000089108 -0.000567729 19 8 -0.000206533 -0.000009143 -0.000102046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614316 RMS 0.000162050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000008 at pt 20 Maximum DWI gradient std dev = 0.008284407 at pt 34 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.20363 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055056 1.329712 1.808482 2 6 0 0.224792 -0.005877 1.853665 3 6 0 1.075790 -0.721767 0.886916 4 6 0 1.725519 0.090041 -0.176120 5 6 0 1.496941 1.545515 -0.144684 6 6 0 0.712864 2.129189 0.781872 7 1 0 -0.566874 1.857250 2.529900 8 1 0 -0.254935 -0.616683 2.619039 9 1 0 1.990633 2.129642 -0.922374 10 1 0 0.542199 3.204231 0.798155 11 6 0 1.238689 -2.051450 0.988518 12 6 0 2.485333 -0.451996 -1.142442 13 1 0 0.764372 -2.652429 1.750717 14 1 0 1.849603 -2.634120 0.314047 15 1 0 2.685445 -1.510302 -1.225781 16 1 0 2.956606 0.128174 -1.922254 17 8 0 -1.475602 0.681029 -1.742304 18 16 0 -1.929740 -0.227165 -0.769385 19 8 0 -2.058463 -1.618983 -0.611440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347089 0.000000 3 C 2.469767 1.473533 0.000000 4 C 2.875044 2.526145 1.487019 0.000000 5 C 2.437306 2.831710 2.526289 1.473650 0.000000 6 C 1.458013 2.438332 2.875883 2.470090 1.346833 7 H 1.088824 2.134308 3.471177 3.962404 3.392626 8 H 2.131092 1.090421 2.186806 3.497795 3.922032 9 H 3.441500 3.922375 3.498715 2.187957 1.090751 10 H 2.184466 3.394060 3.963087 3.470971 2.133499 11 C 3.674995 2.441483 1.343472 2.485834 3.780080 12 C 4.217663 3.779646 2.485535 1.343465 2.441821 13 H 4.045234 2.702958 2.137894 3.486782 4.663898 14 H 4.600620 3.452260 2.141041 2.770687 4.219497 15 H 4.918473 4.219134 2.770607 2.141107 3.452438 16 H 4.876585 4.662440 3.485873 2.136823 2.701710 17 O 3.920687 4.036605 3.923039 3.612392 3.483639 18 S 3.606755 3.401672 3.467157 3.716652 3.908298 19 O 4.360939 3.727212 3.587981 4.174780 4.782553 6 7 8 9 10 6 C 0.000000 7 H 2.183411 0.000000 8 H 3.442620 2.495115 0.000000 9 H 2.130058 4.305025 5.012632 0.000000 10 H 1.088626 2.458321 4.307021 2.492574 0.000000 11 C 4.218642 4.573167 2.635919 4.658161 5.305047 12 C 3.675207 5.304214 4.656708 2.637804 4.572711 13 H 4.879056 4.766188 2.436643 5.614030 5.937778 14 H 4.919364 5.560735 3.716466 4.923622 6.002500 15 H 4.600830 6.001927 4.922096 3.718065 5.560273 16 H 4.043605 5.935175 5.611787 2.436953 4.763624 17 O 3.641157 4.523385 4.711199 3.845198 4.109989 18 S 3.865509 4.133700 3.799752 4.576818 4.510227 19 O 4.865221 4.917017 3.833186 5.526667 5.658074 11 12 13 14 15 11 C 0.000000 12 C 2.941660 0.000000 13 H 1.080324 4.021689 0.000000 14 H 1.080570 2.699477 1.800579 0.000000 15 H 2.699826 1.080278 3.722166 2.081506 0.000000 16 H 4.021765 1.080186 5.101800 3.722467 1.800890 17 O 4.721356 4.163242 5.322652 5.125990 4.731071 18 S 4.056745 4.436507 4.414869 4.609847 4.811930 19 O 3.690271 4.721218 3.823113 4.142464 4.784756 16 17 18 19 16 H 0.000000 17 O 4.470179 0.000000 18 S 5.033066 1.406282 0.000000 19 O 5.470074 2.628429 1.406654 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1950999 0.7732758 0.7102127 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.6218258713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000532 0.000098 0.000473 Rot= 1.000000 -0.000012 -0.000061 -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) = -0.126428726794E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.25D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.22D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.94D-06 Max=4.83D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.84D-07 Max=1.13D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.15D-07 Max=2.35D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.48D-08 Max=6.17D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.70D-09 Max=8.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252510 0.000040737 0.000203580 2 6 0.000266634 0.000029065 0.000206730 3 6 0.000140228 0.000021356 0.000124106 4 6 0.000080567 0.000020997 0.000079998 5 6 0.000037103 0.000019258 0.000063402 6 6 0.000124057 0.000011248 0.000121532 7 1 0.000031873 0.000002186 0.000017712 8 1 0.000034306 0.000006223 0.000017900 9 1 -0.000007677 -0.000002707 0.000004975 10 1 0.000008106 0.000000075 0.000009810 11 6 0.000089475 0.000016812 0.000063965 12 6 0.000072667 0.000024088 0.000068288 13 1 0.000012739 0.000001690 0.000006300 14 1 -0.000006001 0.000005583 0.000004527 15 1 0.000009255 0.000003565 0.000007435 16 1 0.000001759 0.000000903 0.000004549 17 8 -0.000399229 -0.000121192 -0.000376402 18 16 -0.000550399 -0.000074538 -0.000527913 19 8 -0.000197972 -0.000005348 -0.000100495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000550399 RMS 0.000150158 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 = 0.000000009 at pt 22 Maximum DWI gradient std dev = 0.010189557 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.50874 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067576 1.331376 1.819154 2 6 0 0.238177 -0.004069 1.864552 3 6 0 1.082999 -0.720602 0.892894 4 6 0 1.729507 0.091037 -0.172229 5 6 0 1.498788 1.546185 -0.141985 6 6 0 0.718829 2.130166 0.787833 7 1 0 -0.550173 1.859314 2.543847 8 1 0 -0.236882 -0.614365 2.633223 9 1 0 1.987793 2.129853 -0.922980 10 1 0 0.546985 3.205038 0.803562 11 6 0 1.243052 -2.050834 0.991824 12 6 0 2.488969 -0.450771 -1.138964 13 1 0 0.771188 -2.651671 1.755642 14 1 0 1.848976 -2.634125 0.313399 15 1 0 2.691176 -1.508773 -1.221101 16 1 0 2.957999 0.129281 -1.920209 17 8 0 -1.490466 0.676850 -1.756907 18 16 0 -1.939920 -0.228417 -0.779178 19 8 0 -2.066099 -1.619699 -0.615197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347063 0.000000 3 C 2.469748 1.473521 0.000000 4 C 2.875075 2.526181 1.487016 0.000000 5 C 2.437330 2.831717 2.526298 1.473636 0.000000 6 C 1.458019 2.438301 2.875855 2.470068 1.346823 7 H 1.088813 2.134276 3.471148 3.962425 3.392638 8 H 2.131035 1.090411 2.186806 3.497833 3.922029 9 H 3.441525 3.922387 3.498735 2.187947 1.090755 10 H 2.184461 3.394028 3.963072 3.470955 2.133490 11 C 3.674992 2.441450 1.343474 2.485813 3.780142 12 C 4.217778 3.779778 2.485560 1.343471 2.441773 13 H 4.045215 2.702917 2.137893 3.486762 4.663945 14 H 4.600639 3.452238 2.141052 2.770670 4.219597 15 H 4.918625 4.219313 2.770636 2.141105 3.452397 16 H 4.876721 4.662579 3.485897 2.136842 2.701665 17 O 3.955264 4.070236 3.949309 3.636290 3.507044 18 S 3.635151 3.432746 3.489428 3.732978 3.921727 19 O 4.380351 3.750880 3.605486 4.186819 4.791155 6 7 8 9 10 6 C 0.000000 7 H 2.183418 0.000000 8 H 3.442572 2.495041 0.000000 9 H 2.130059 4.305038 5.012633 0.000000 10 H 1.088635 2.458317 4.306965 2.492568 0.000000 11 C 4.218671 4.573149 2.635876 4.658246 5.305105 12 C 3.675211 5.304335 4.656869 2.637696 4.572706 13 H 4.879074 4.766157 2.436590 5.614100 5.937824 14 H 4.919430 5.560738 3.716426 4.923757 6.002604 15 H 4.600853 6.002099 4.922328 3.717959 5.560290 16 H 4.043627 5.935325 5.611954 2.436812 4.763632 17 O 3.669989 4.558383 4.744676 3.860691 4.135087 18 S 3.884248 4.163233 3.833246 4.583562 4.525303 19 O 4.877069 4.937724 3.861213 5.530633 5.667377 11 12 13 14 15 11 C 0.000000 12 C 2.941559 0.000000 13 H 1.080314 4.021627 0.000000 14 H 1.080570 2.699257 1.800556 0.000000 15 H 2.699617 1.080279 3.722039 2.080963 0.000000 16 H 4.021677 1.080182 5.101737 3.722278 1.800880 17 O 4.740033 4.182019 5.341548 5.138151 4.748702 18 S 4.072956 4.449038 4.432559 4.619187 4.825107 19 O 3.703900 4.731740 3.838755 4.149598 4.796987 16 17 18 19 16 H 0.000000 17 O 4.485013 0.000000 18 S 5.041777 1.406226 0.000000 19 O 5.477549 2.628496 1.406583 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1934814 0.7659774 0.7047587 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 330.2075067772 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000523 0.000093 0.000477 Rot= 1.000000 -0.000011 -0.000063 -0.000005 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) = -0.127218841640E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.51D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.01D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.20D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.84D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.92D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.74D-07 Max=1.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.13D-07 Max=2.29D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.42D-08 Max=6.12D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.61D-09 Max=8.77D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239824 0.000038652 0.000192007 2 6 0.000255642 0.000025944 0.000197402 3 6 0.000129829 0.000018929 0.000118434 4 6 0.000070710 0.000019071 0.000074273 5 6 0.000022107 0.000016523 0.000055092 6 6 0.000107981 0.000006413 0.000111386 7 1 0.000031317 0.000001795 0.000015893 8 1 0.000034216 0.000006634 0.000015998 9 1 -0.000009794 -0.000003841 0.000005318 10 1 0.000006376 -0.000000615 0.000008960 11 6 0.000080943 0.000015253 0.000059098 12 6 0.000067571 0.000022085 0.000065274 13 1 0.000012186 0.000001610 0.000005603 14 1 -0.000007203 0.000006098 0.000005008 15 1 0.000009075 0.000003938 0.000007409 16 1 0.000001253 0.000000550 0.000004475 17 8 -0.000373520 -0.000115923 -0.000353344 18 16 -0.000488485 -0.000060737 -0.000489818 19 8 -0.000190027 -0.000002380 -0.000098469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000489818 RMS 0.000138904 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 = 0.000000009 at pt 16 Maximum DWI gradient std dev = 0.012501891 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 12.81384 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080262 1.333006 1.830032 2 6 0 0.251889 -0.002273 1.875727 3 6 0 1.090193 -0.719480 0.898950 4 6 0 1.733274 0.091981 -0.168378 5 6 0 1.500022 1.546741 -0.139560 6 6 0 0.724389 2.131044 0.793658 7 1 0 -0.533043 1.861369 2.558167 8 1 0 -0.218089 -0.612011 2.647944 9 1 0 1.983896 2.129896 -0.924133 10 1 0 0.551109 3.205703 0.808679 11 6 0 1.247260 -2.050272 0.995116 12 6 0 2.492584 -0.449549 -1.135396 13 1 0 0.778003 -2.650958 1.760645 14 1 0 1.847906 -2.634206 0.312562 15 1 0 2.697227 -1.507193 -1.216120 16 1 0 2.959225 0.130375 -1.918161 17 8 0 -1.505357 0.672649 -1.771712 18 16 0 -1.949596 -0.229567 -0.788857 19 8 0 -2.073960 -1.620263 -0.619143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347039 0.000000 3 C 2.469731 1.473510 0.000000 4 C 2.875105 2.526213 1.487014 0.000000 5 C 2.437353 2.831725 2.526306 1.473623 0.000000 6 C 1.458024 2.438272 2.875828 2.470049 1.346815 7 H 1.088804 2.134246 3.471121 3.962446 3.392650 8 H 2.130982 1.090403 2.186808 3.497869 3.922027 9 H 3.441551 3.922398 3.498754 2.187938 1.090760 10 H 2.184457 3.394000 3.963057 3.470940 2.133483 11 C 3.674988 2.441422 1.343475 2.485795 3.780196 12 C 4.217885 3.779898 2.485584 1.343476 2.441729 13 H 4.045198 2.702882 2.137893 3.486744 4.663986 14 H 4.600657 3.452221 2.141064 2.770656 4.219687 15 H 4.918768 4.219477 2.770663 2.141104 3.452361 16 H 4.876853 4.662708 3.485921 2.136860 2.701627 17 O 3.990341 4.104540 3.975845 3.660136 3.529909 18 S 3.663405 3.463843 3.511271 3.748589 3.934046 19 O 4.400105 3.775161 3.623242 4.198809 4.799297 6 7 8 9 10 6 C 0.000000 7 H 2.183427 0.000000 8 H 3.442527 2.494968 0.000000 9 H 2.130061 4.305055 5.012636 0.000000 10 H 1.088644 2.458318 4.306913 2.492564 0.000000 11 C 4.218695 4.573134 2.635846 4.658321 5.305155 12 C 3.675217 5.304448 4.657016 2.637599 4.572704 13 H 4.879086 4.766129 2.436556 5.614158 5.937862 14 H 4.919486 5.560743 3.716399 4.923877 6.002696 15 H 4.600877 6.002259 4.922541 3.717864 5.560309 16 H 4.043652 5.935469 5.612110 2.436687 4.763646 17 O 3.698622 4.594160 4.779202 3.875157 4.159788 18 S 3.902183 4.192995 3.867296 4.588869 4.539463 19 O 4.888666 4.958980 3.890333 5.533796 5.676232 11 12 13 14 15 11 C 0.000000 12 C 2.941467 0.000000 13 H 1.080305 4.021572 0.000000 14 H 1.080571 2.699058 1.800532 0.000000 15 H 2.699427 1.080281 3.721928 2.080474 0.000000 16 H 4.021595 1.080179 5.101681 3.722104 1.800870 17 O 4.758838 4.200924 5.360750 5.150132 4.766771 18 S 4.088694 4.461103 4.450044 4.627789 4.838166 19 O 3.717693 4.742405 3.854791 4.156583 4.809718 16 17 18 19 16 H 0.000000 17 O 4.499778 0.000000 18 S 5.049892 1.406181 0.000000 19 O 5.484991 2.628529 1.406522 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1919035 0.7588392 0.6994094 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.7992064288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000514 0.000089 0.000481 Rot= 1.000000 -0.000010 -0.000066 -0.000007 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) = -0.127955255188E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.46D-02 Max=2.27D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.00D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.19D-05 Max=7.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.83D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.91D-06 Max=4.84D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.67D-07 Max=1.11D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.10D-07 Max=2.25D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.37D-08 Max=6.07D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.53D-09 Max=8.58D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227379 0.000036865 0.000180190 2 6 0.000244428 0.000023035 0.000187644 3 6 0.000119724 0.000016698 0.000112800 4 6 0.000061722 0.000017433 0.000068880 5 6 0.000009121 0.000014115 0.000047997 6 6 0.000093442 0.000001920 0.000102217 7 1 0.000030740 0.000001425 0.000013992 8 1 0.000034038 0.000007092 0.000013927 9 1 -0.000011656 -0.000004981 0.000005893 10 1 0.000004841 -0.000001312 0.000008249 11 6 0.000072693 0.000013970 0.000054300 12 6 0.000062646 0.000020267 0.000062222 13 1 0.000011619 0.000001545 0.000004889 14 1 -0.000008345 0.000006657 0.000005555 15 1 0.000008808 0.000004382 0.000007325 16 1 0.000000801 0.000000212 0.000004419 17 8 -0.000350364 -0.000111491 -0.000330740 18 16 -0.000429060 -0.000047761 -0.000453712 19 8 -0.000182576 -0.000000072 -0.000096048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453712 RMS 0.000128301 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 = 0.000000011 at pt 8 Maximum DWI gradient std dev = 0.015261213 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.11894 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093100 1.334605 1.841094 2 6 0 0.265911 -0.000486 1.887164 3 6 0 1.097358 -0.718398 0.905073 4 6 0 1.736822 0.092875 -0.164566 5 6 0 1.500655 1.547186 -0.137391 6 6 0 0.729548 2.131823 0.799351 7 1 0 -0.515504 1.863421 2.572825 8 1 0 -0.198583 -0.609618 2.663158 9 1 0 1.978972 2.129772 -0.925792 10 1 0 0.554582 3.206231 0.813524 11 6 0 1.251289 -2.049762 0.998383 12 6 0 2.496172 -0.448326 -1.131742 13 1 0 0.784785 -2.650289 1.765705 14 1 0 1.846372 -2.634358 0.311534 15 1 0 2.703577 -1.505557 -1.210857 16 1 0 2.960286 0.131461 -1.916106 17 8 0 -1.520311 0.668422 -1.786723 18 16 0 -1.958714 -0.230621 -0.798401 19 8 0 -2.082067 -1.620681 -0.623275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347017 0.000000 3 C 2.469715 1.473501 0.000000 4 C 2.875132 2.526241 1.487013 0.000000 5 C 2.437376 2.831732 2.526312 1.473612 0.000000 6 C 1.458030 2.438246 2.875800 2.470030 1.346808 7 H 1.088796 2.134219 3.471096 3.962463 3.392665 8 H 2.130932 1.090396 2.186815 3.497901 3.922026 9 H 3.441578 3.922410 3.498769 2.187933 1.090765 10 H 2.184456 3.393975 3.963041 3.470927 2.133477 11 C 3.674983 2.441400 1.343477 2.485777 3.780238 12 C 4.217980 3.780002 2.485605 1.343481 2.441692 13 H 4.045181 2.702857 2.137894 3.486727 4.664015 14 H 4.600672 3.452209 2.141077 2.770645 4.219759 15 H 4.918893 4.219619 2.770689 2.141104 3.452331 16 H 4.876972 4.662824 3.485945 2.136877 2.701597 17 O 4.025910 4.139502 4.002652 3.683960 3.552289 18 S 3.691450 3.494879 3.532609 3.763427 3.945220 19 O 4.420201 3.800044 3.641250 4.210772 4.807012 6 7 8 9 10 6 C 0.000000 7 H 2.183439 0.000000 8 H 3.442485 2.494899 0.000000 9 H 2.130066 4.305076 5.012640 0.000000 10 H 1.088653 2.458325 4.306867 2.492563 0.000000 11 C 4.218706 4.573120 2.635834 4.658376 5.305189 12 C 3.675221 5.304544 4.657143 2.637518 4.572704 13 H 4.879087 4.766106 2.436549 5.614198 5.937883 14 H 4.919527 5.560747 3.716389 4.923971 6.002765 15 H 4.600898 6.002395 4.922726 3.717785 5.560327 16 H 4.043680 5.935596 5.612246 2.436585 4.763665 17 O 3.727089 4.630693 4.814747 3.888667 4.184130 18 S 3.919274 4.222918 3.901806 4.592718 4.552681 19 O 4.900034 4.980777 3.920511 5.536195 5.684662 11 12 13 14 15 11 C 0.000000 12 C 2.941388 0.000000 13 H 1.080297 4.021527 0.000000 14 H 1.080573 2.698892 1.800509 0.000000 15 H 2.699267 1.080283 3.721841 2.080065 0.000000 16 H 4.021523 1.080177 5.101634 3.721954 1.800861 17 O 4.777771 4.219984 5.380246 5.161937 4.785293 18 S 4.103879 4.472641 4.467239 4.635579 4.851034 19 O 3.731641 4.753234 3.871196 4.163418 4.822955 16 17 18 19 16 H 0.000000 17 O 4.514512 0.000000 18 S 5.057364 1.406149 0.000000 19 O 5.492426 2.628530 1.406468 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1903762 0.7518643 0.6941668 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3971589892 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000504 0.000085 0.000484 Rot= 1.000000 -0.000009 -0.000068 -0.000009 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) = -0.128640921408E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-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=1.47D-02 Max=2.28D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.11D-03 Max=1.47D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.99D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.18D-05 Max=7.87D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.82D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.90D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.60D-07 Max=1.10D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.07D-07 Max=2.21D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.32D-08 Max=6.03D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.45D-09 Max=8.39D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000215245 0.000035356 0.000168257 2 6 0.000233128 0.000020329 0.000177595 3 6 0.000109963 0.000014644 0.000107263 4 6 0.000053549 0.000016055 0.000063796 5 6 -0.000002048 0.000011997 0.000041967 6 6 0.000080330 -0.000002244 0.000093927 7 1 0.000030147 0.000001078 0.000012032 8 1 0.000033790 0.000007590 0.000011717 9 1 -0.000013283 -0.000006121 0.000006664 10 1 0.000003480 -0.000002013 0.000007662 11 6 0.000064754 0.000012953 0.000049600 12 6 0.000057905 0.000018619 0.000059155 13 1 0.000011044 0.000001496 0.000004163 14 1 -0.000009432 0.000007259 0.000006161 15 1 0.000008470 0.000004887 0.000007196 16 1 0.000000396 -0.000000114 0.000004375 17 8 -0.000329306 -0.000107829 -0.000308342 18 16 -0.000372640 -0.000035700 -0.000419881 19 8 -0.000175492 0.000001757 -0.000093308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419881 RMS 0.000118374 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 = 0.000000011 at pt 20 Maximum DWI gradient std dev = 0.018510965 at pt 51 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.42404 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106077 1.336178 1.852319 2 6 0 0.280226 0.001296 1.898837 3 6 0 1.104479 -0.717355 0.911250 4 6 0 1.740147 0.093723 -0.160796 5 6 0 1.500700 1.547521 -0.135464 6 6 0 0.734312 2.132508 0.804917 7 1 0 -0.497574 1.865475 2.587785 8 1 0 -0.178390 -0.607181 2.678822 9 1 0 1.973053 2.129481 -0.927920 10 1 0 0.557417 3.206621 0.818112 11 6 0 1.255113 -2.049299 1.001613 12 6 0 2.499727 -0.447098 -1.128009 13 1 0 0.791497 -2.649659 1.770804 14 1 0 1.844351 -2.634577 0.310317 15 1 0 2.710205 -1.503856 -1.205330 16 1 0 2.961186 0.132544 -1.914043 17 8 0 -1.535354 0.664167 -1.801930 18 16 0 -1.967228 -0.231584 -0.807794 19 8 0 -2.090440 -1.620961 -0.627587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346997 0.000000 3 C 2.469698 1.473492 0.000000 4 C 2.875154 2.526263 1.487012 0.000000 5 C 2.437400 2.831740 2.526314 1.473603 0.000000 6 C 1.458037 2.438221 2.875769 2.470010 1.346802 7 H 1.088789 2.134194 3.471073 3.962474 3.392680 8 H 2.130886 1.090390 2.186825 3.497926 3.922027 9 H 3.441607 3.922422 3.498777 2.187929 1.090771 10 H 2.184456 3.393952 3.963021 3.470914 2.133472 11 C 3.674975 2.441384 1.343478 2.485759 3.780261 12 C 4.218055 3.780085 2.485625 1.343484 2.441661 13 H 4.045163 2.702842 2.137894 3.486712 4.664027 14 H 4.600680 3.452204 2.141091 2.770636 4.219806 15 H 4.918993 4.219732 2.770713 2.141103 3.452306 16 H 4.877075 4.662921 3.485968 2.136894 2.701578 17 O 4.061949 4.175093 4.029723 3.707780 3.574220 18 S 3.719231 3.525782 3.553375 3.777442 3.955221 19 O 4.440641 3.825518 3.659512 4.222728 4.814328 6 7 8 9 10 6 C 0.000000 7 H 2.183454 0.000000 8 H 3.442448 2.494834 0.000000 9 H 2.130073 4.305100 5.012646 0.000000 10 H 1.088662 2.458337 4.306825 2.492566 0.000000 11 C 4.218701 4.573107 2.635842 4.658406 5.305201 12 C 3.675222 5.304614 4.657242 2.637457 4.572704 13 H 4.879071 4.766089 2.436575 5.614211 5.937882 14 H 4.919544 5.560750 3.716400 4.924027 6.002803 15 H 4.600912 6.002496 4.922870 3.717726 5.560342 16 H 4.043707 5.935699 5.612356 2.436514 4.763688 17 O 3.755404 4.667947 4.851270 3.901276 4.208133 18 S 3.935491 4.252940 3.936688 4.595093 4.564938 19 O 4.911193 5.003106 3.951711 5.537869 5.692692 11 12 13 14 15 11 C 0.000000 12 C 2.941327 0.000000 13 H 1.080290 4.021497 0.000000 14 H 1.080574 2.698770 1.800486 0.000000 15 H 2.699148 1.080285 3.721784 2.079764 0.000000 16 H 4.021465 1.080176 5.101598 3.721835 1.800853 17 O 4.796817 4.239216 5.400010 5.173558 4.804272 18 S 4.118437 4.483600 4.484063 4.642487 4.863651 19 O 3.745729 4.764242 3.887937 4.170090 4.836703 16 17 18 19 16 H 0.000000 17 O 4.529245 0.000000 18 S 5.064153 1.406127 0.000000 19 O 5.499879 2.628501 1.406423 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1889092 0.7450562 0.6890332 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.0016463563 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000494 0.000081 0.000486 Rot= 1.000000 -0.000008 -0.000070 -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) = -0.129278741535E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-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=1.47D-02 Max=2.29D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.50D-03 Max=1.34D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.17D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.88D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.54D-07 Max=1.09D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.04D-07 Max=2.18D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.27D-08 Max=6.00D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.38D-09 Max=8.21D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203506 0.000034116 0.000156316 2 6 0.000221874 0.000017823 0.000167395 3 6 0.000100582 0.000012749 0.000101866 4 6 0.000046134 0.000014909 0.000059004 5 6 -0.000011585 0.000010139 0.000036856 6 6 0.000068540 -0.000006104 0.000086465 7 1 0.000029552 0.000000755 0.000010032 8 1 0.000033492 0.000008125 0.000009395 9 1 -0.000014696 -0.000007254 0.000007597 10 1 0.000002284 -0.000002714 0.000007186 11 6 0.000057165 0.000012194 0.000045028 12 6 0.000053365 0.000017120 0.000056106 13 1 0.000010468 0.000001459 0.000003436 14 1 -0.000010464 0.000007904 0.000006824 15 1 0.000008073 0.000005441 0.000007030 16 1 0.000000038 -0.000000424 0.000004342 17 8 -0.000309941 -0.000104841 -0.000285993 18 16 -0.000319717 -0.000024695 -0.000388573 19 8 -0.000168667 0.000003300 -0.000090313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388573 RMS 0.000109146 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 = 0.000000011 at pt 26 Maximum DWI gradient std dev = 0.022295861 at pt 50 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 = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 13.72914 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119184 1.337730 1.863685 2 6 0 0.294817 0.003079 1.910722 3 6 0 1.111543 -0.716346 0.917471 4 6 0 1.743249 0.094528 -0.157069 5 6 0 1.500170 1.547749 -0.133764 6 6 0 0.738685 2.133100 0.810357 7 1 0 -0.479269 1.867540 2.603013 8 1 0 -0.157534 -0.604695 2.694896 9 1 0 1.966166 2.129022 -0.930485 10 1 0 0.559624 3.206877 0.822455 11 6 0 1.258707 -2.048881 1.004796 12 6 0 2.503241 -0.445860 -1.124204 13 1 0 0.798105 -2.649067 1.775922 14 1 0 1.841817 -2.634857 0.308908 15 1 0 2.717094 -1.502084 -1.199555 16 1 0 2.961926 0.133630 -1.911972 17 8 0 -1.550498 0.659886 -1.817313 18 16 0 -1.975102 -0.232466 -0.817025 19 8 0 -2.099090 -1.621112 -0.632072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346979 0.000000 3 C 2.469681 1.473486 0.000000 4 C 2.875167 2.526277 1.487012 0.000000 5 C 2.437424 2.831749 2.526311 1.473595 0.000000 6 C 1.458045 2.438198 2.875732 2.469988 1.346797 7 H 1.088783 2.134172 3.471051 3.962475 3.392696 8 H 2.130844 1.090385 2.186838 3.497941 3.922029 9 H 3.441638 3.922435 3.498777 2.187929 1.090777 10 H 2.184459 3.393932 3.962994 3.470901 2.133468 11 C 3.674961 2.441378 1.343478 2.485742 3.780260 12 C 4.218104 3.780139 2.485643 1.343486 2.441638 13 H 4.045143 2.702841 2.137895 3.486698 4.664017 14 H 4.600679 3.452205 2.141106 2.770630 4.219819 15 H 4.919057 4.219806 2.770736 2.141103 3.452288 16 H 4.877154 4.662993 3.485989 2.136911 2.701571 17 O 4.098422 4.211274 4.057033 3.731596 3.595722 18 S 3.746700 3.556490 3.573513 3.790595 3.964029 19 O 4.461422 3.851570 3.678022 4.234692 4.821272 6 7 8 9 10 6 C 0.000000 7 H 2.183471 0.000000 8 H 3.442414 2.494774 0.000000 9 H 2.130084 4.305128 5.012653 0.000000 10 H 1.088672 2.458355 4.306789 2.492574 0.000000 11 C 4.218672 4.573096 2.635877 4.658400 5.305182 12 C 3.675217 5.304651 4.657303 2.637422 4.572703 13 H 4.879033 4.766078 2.436640 5.614191 5.937849 14 H 4.919529 5.560749 3.716436 4.924034 6.002800 15 H 4.600914 6.002551 4.922960 3.717691 5.560352 16 H 4.043731 5.935769 5.612431 2.436483 4.763716 17 O 3.783565 4.705873 4.888716 3.913023 4.231802 18 S 3.950812 4.283013 3.971863 4.595987 4.576222 19 O 4.922162 5.025961 3.983900 5.538851 5.700341 11 12 13 14 15 11 C 0.000000 12 C 2.941289 0.000000 13 H 1.080283 4.021485 0.000000 14 H 1.080576 2.698704 1.800463 0.000000 15 H 2.699082 1.080288 3.721767 2.079602 0.000000 16 H 4.021423 1.080175 5.101576 3.721756 1.800845 17 O 4.815948 4.258624 5.420004 5.184974 4.823700 18 S 4.132303 4.493936 4.500446 4.648450 4.875958 19 O 3.759937 4.775444 3.904979 4.176587 4.850962 16 17 18 19 16 H 0.000000 17 O 4.543994 0.000000 18 S 5.070226 1.406114 0.000000 19 O 5.507372 2.628442 1.406385 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1875125 0.7384175 0.6840101 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.6129922034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000482 0.000078 0.000487 Rot= 1.000000 -0.000007 -0.000072 -0.000012 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) = -0.129871580775E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-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=1.47D-02 Max=2.30D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.98D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.16D-05 Max=7.90D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.81D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.87D-06 Max=4.86D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.47D-07 Max=1.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=2.02D-07 Max=2.14D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.23D-08 Max=5.96D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.31D-09 Max=8.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192227 0.000033126 0.000144476 2 6 0.000210805 0.000015505 0.000157173 3 6 0.000091621 0.000010985 0.000096664 4 6 0.000039445 0.000013971 0.000054490 5 6 -0.000019668 0.000008521 0.000032555 6 6 0.000057986 -0.000009677 0.000079758 7 1 0.000028965 0.000000454 0.000008011 8 1 0.000033153 0.000008694 0.000006987 9 1 -0.000015915 -0.000008378 0.000008665 10 1 0.000001237 -0.000003414 0.000006809 11 6 0.000049961 0.000011690 0.000040613 12 6 0.000049035 0.000015756 0.000053100 13 1 0.000009898 0.000001432 0.000002715 14 1 -0.000011447 0.000008590 0.000007541 15 1 0.000007623 0.000006037 0.000006833 16 1 -0.000000281 -0.000000721 0.000004315 17 8 -0.000291907 -0.000102404 -0.000263612 18 16 -0.000270741 -0.000014919 -0.000359973 19 8 -0.000161997 0.000004752 -0.000087121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359973 RMS 0.000100633 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 = 0.000000013 at pt 7 Maximum DWI gradient std dev = 0.026665430 at pt 67 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.03424 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132412 1.339267 1.875173 2 6 0 0.309673 0.004868 1.922794 3 6 0 1.118537 -0.715368 0.923724 4 6 0 1.746127 0.095292 -0.153387 5 6 0 1.499077 1.547870 -0.132280 6 6 0 0.742672 2.133602 0.815675 7 1 0 -0.460600 1.869624 2.618474 8 1 0 -0.136035 -0.602151 2.711339 9 1 0 1.958337 2.128395 -0.933453 10 1 0 0.561217 3.207001 0.826565 11 6 0 1.262048 -2.048502 1.007923 12 6 0 2.506709 -0.444606 -1.120332 13 1 0 0.804574 -2.648507 1.781042 14 1 0 1.838747 -2.635194 0.307308 15 1 0 2.724223 -1.500236 -1.193549 16 1 0 2.962509 0.134721 -1.909893 17 8 0 -1.565744 0.655585 -1.832840 18 16 0 -1.982311 -0.233277 -0.826090 19 8 0 -2.108027 -1.621142 -0.636723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346963 0.000000 3 C 2.469660 1.473480 0.000000 4 C 2.875171 2.526283 1.487012 0.000000 5 C 2.437449 2.831760 2.526301 1.473588 0.000000 6 C 1.458055 2.438178 2.875688 2.469962 1.346792 7 H 1.088778 2.134152 3.471028 3.962463 3.392714 8 H 2.130807 1.090381 2.186856 3.497945 3.922034 9 H 3.441672 3.922449 3.498765 2.187931 1.090783 10 H 2.184464 3.393913 3.962956 3.470886 2.133467 11 C 3.674939 2.441380 1.343477 2.485724 3.780229 12 C 4.218120 3.780160 2.485658 1.343487 2.441624 13 H 4.045120 2.702854 2.137894 3.486684 4.663980 14 H 4.600665 3.452215 2.141121 2.770626 4.219790 15 H 4.919077 4.219833 2.770756 2.141102 3.452278 16 H 4.877202 4.663034 3.486010 2.136926 2.701579 17 O 4.135277 4.247989 4.084547 3.755393 3.616795 18 S 3.773827 3.586958 3.592982 3.802859 3.971639 19 O 4.482546 3.878184 3.696774 4.246677 4.827867 6 7 8 9 10 6 C 0.000000 7 H 2.183491 0.000000 8 H 3.442385 2.494722 0.000000 9 H 2.130098 4.305160 5.012662 0.000000 10 H 1.088682 2.458378 4.306759 2.492589 0.000000 11 C 4.218614 4.573085 2.635943 4.658350 5.305126 12 C 3.675202 5.304645 4.657319 2.637417 4.572699 13 H 4.878968 4.766074 2.436754 5.614128 5.937778 14 H 4.919475 5.560744 3.716502 4.923979 6.002745 15 H 4.600902 6.002547 4.922985 3.717686 5.560354 16 H 4.043751 5.935796 5.612463 2.436500 4.763749 17 O 3.811555 4.744410 4.927020 3.923928 4.255129 18 S 3.965229 4.313098 4.007269 4.595402 4.586536 19 O 4.932956 5.049334 4.017040 5.539169 5.707630 11 12 13 14 15 11 C 0.000000 12 C 2.941280 0.000000 13 H 1.080278 4.021493 0.000000 14 H 1.080578 2.698704 1.800439 0.000000 15 H 2.699079 1.080290 3.721796 2.079608 0.000000 16 H 4.021402 1.080176 5.101572 3.721726 1.800837 17 O 4.835124 4.278196 5.440181 5.196154 4.843560 18 S 4.145421 4.503614 4.516326 4.653416 4.887911 19 O 3.774242 4.786847 3.922284 4.182885 4.865729 16 17 18 19 16 H 0.000000 17 O 4.558762 0.000000 18 S 5.075558 1.406111 0.000000 19 O 5.514921 2.628356 1.406355 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1861960 0.7319506 0.6790989 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 328.2315476239 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000470 0.000075 0.000488 Rot= 1.000000 -0.000006 -0.000074 -0.000013 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) = -0.130422253256E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-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=1.47D-02 Max=2.31D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.49D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.49D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.88D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.15D-05 Max=7.92D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.80D-05 Max=1.76D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.86D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.41D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.99D-07 Max=2.10D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 31 RMS=5.18D-08 Max=5.94D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=7.88D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181476 0.000032370 0.000132836 2 6 0.000200017 0.000013369 0.000147031 3 6 0.000083119 0.000009344 0.000091698 4 6 0.000033426 0.000013220 0.000050245 5 6 -0.000026454 0.000007115 0.000028956 6 6 0.000048589 -0.000012984 0.000073753 7 1 0.000028395 0.000000174 0.000005983 8 1 0.000032793 0.000009293 0.000004515 9 1 -0.000016959 -0.000009488 0.000009845 10 1 0.000000329 -0.000004111 0.000006521 11 6 0.000043175 0.000011424 0.000036386 12 6 0.000044917 0.000014512 0.000050151 13 1 0.000009342 0.000001415 0.000002008 14 1 -0.000012382 0.000009322 0.000008312 15 1 0.000007136 0.000006663 0.000006618 16 1 -0.000000562 -0.000001006 0.000004294 17 8 -0.000274865 -0.000100334 -0.000241260 18 16 -0.000226097 -0.000006554 -0.000334102 19 8 -0.000155395 0.000006257 -0.000083790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334102 RMS 0.000092832 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 = 0.000000013 at pt 9 Maximum DWI gradient std dev = 0.031747387 at pt 287 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.33934 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145756 1.340796 1.886763 2 6 0 0.324782 0.006671 1.935033 3 6 0 1.125451 -0.714417 0.929999 4 6 0 1.748778 0.096018 -0.149754 5 6 0 1.497432 1.547885 -0.131000 6 6 0 0.746281 2.134018 0.820872 7 1 0 -0.441578 1.871739 2.634138 8 1 0 -0.113912 -0.599541 2.728114 9 1 0 1.949589 2.127595 -0.936798 10 1 0 0.562208 3.206994 0.830455 11 6 0 1.265112 -2.048157 1.010984 12 6 0 2.510122 -0.443335 -1.116401 13 1 0 0.810872 -2.647972 1.786149 14 1 0 1.835115 -2.635580 0.305517 15 1 0 2.731573 -1.498304 -1.187328 16 1 0 2.962934 0.135822 -1.907807 17 8 0 -1.581079 0.651270 -1.848466 18 16 0 -1.988842 -0.234031 -0.834992 19 8 0 -2.117255 -1.621062 -0.641530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346948 0.000000 3 C 2.469636 1.473476 0.000000 4 C 2.875162 2.526279 1.487014 0.000000 5 C 2.437474 2.831773 2.526282 1.473582 0.000000 6 C 1.458066 2.438159 2.875633 2.469931 1.346788 7 H 1.088775 2.134135 3.471004 3.962436 3.392731 8 H 2.130776 1.090378 2.186877 3.497934 3.922040 9 H 3.441710 3.922465 3.498739 2.187937 1.090789 10 H 2.184471 3.393895 3.962905 3.470869 2.133467 11 C 3.674908 2.441394 1.343475 2.485706 3.780161 12 C 4.218098 3.780141 2.485670 1.343486 2.441621 13 H 4.045093 2.702884 2.137893 3.486670 4.663908 14 H 4.600635 3.452234 2.141137 2.770623 4.219711 15 H 4.919043 4.219803 2.770773 2.141100 3.452275 16 H 4.877214 4.663040 3.486029 2.136939 2.701604 17 O 4.172450 4.285169 4.112210 3.779137 3.637422 18 S 3.800597 3.617157 3.611756 3.814222 3.978057 19 O 4.504008 3.905347 3.715756 4.258688 4.834131 6 7 8 9 10 6 C 0.000000 7 H 2.183514 0.000000 8 H 3.442361 2.494679 0.000000 9 H 2.130116 4.305197 5.012673 0.000000 10 H 1.088693 2.458407 4.306734 2.492611 0.000000 11 C 4.218521 4.573073 2.636044 4.658248 5.305024 12 C 3.675175 5.304587 4.657280 2.637449 4.572693 13 H 4.878869 4.766078 2.436923 5.614015 5.937660 14 H 4.919372 5.560731 3.716603 4.923849 6.002626 15 H 4.600871 6.002473 4.922931 3.717716 5.560344 16 H 4.043764 5.935771 5.612442 2.436573 4.763787 17 O 3.839338 4.783487 4.966104 3.933992 4.278086 18 S 3.978749 4.343173 4.042856 4.593353 4.595892 19 O 4.943590 5.073219 4.051097 5.538848 5.714576 11 12 13 14 15 11 C 0.000000 12 C 2.941305 0.000000 13 H 1.080274 4.021526 0.000000 14 H 1.080580 2.698783 1.800416 0.000000 15 H 2.699153 1.080292 3.721881 2.079813 0.000000 16 H 4.021406 1.080177 5.101587 3.721753 1.800829 17 O 4.854294 4.297908 5.460481 5.207053 4.863820 18 S 4.157751 4.512614 4.531654 4.657343 4.899474 19 O 3.788617 4.798454 3.939809 4.188958 4.880994 16 17 18 19 16 H 0.000000 17 O 4.573540 0.000000 18 S 5.080139 1.406115 0.000000 19 O 5.522537 2.628245 1.406332 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1849692 0.7256567 0.6743000 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.8576703030 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000457 0.000073 0.000488 Rot= 1.000000 -0.000006 -0.000076 -0.000014 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) = -0.130933488172E-01 A.U. after 13 cycles NFock= 12 Conv=0.92D-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=1.47D-02 Max=2.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.50D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.97D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.93D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.84D-06 Max=4.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.34D-07 Max=1.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.97D-07 Max=2.06D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.14D-08 Max=5.91D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.21D-09 Max=7.74D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171298 0.000031839 0.000121469 2 6 0.000189598 0.000011394 0.000137052 3 6 0.000075083 0.000007804 0.000086996 4 6 0.000028028 0.000012635 0.000046254 5 6 -0.000032091 0.000005901 0.000025968 6 6 0.000040275 -0.000016046 0.000068409 7 1 0.000027852 -0.000000088 0.000003957 8 1 0.000032419 0.000009917 0.000001994 9 1 -0.000017849 -0.000010585 0.000011120 10 1 -0.000000453 -0.000004804 0.000006313 11 6 0.000036848 0.000011396 0.000032379 12 6 0.000041021 0.000013370 0.000047285 13 1 0.000008805 0.000001406 0.000001322 14 1 -0.000013271 0.000010096 0.000009135 15 1 0.000006617 0.000007314 0.000006385 16 1 -0.000000810 -0.000001278 0.000004277 17 8 -0.000258522 -0.000098452 -0.000219047 18 16 -0.000186064 0.000000232 -0.000310882 19 8 -0.000148785 0.000007947 -0.000080385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310882 RMS 0.000085723 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 = 0.000000014 at pt 23 Maximum DWI gradient std dev = 0.037575260 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.64444 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159215 1.342326 1.898438 2 6 0 0.340136 0.008496 1.947415 3 6 0 1.132273 -0.713489 0.936288 4 6 0 1.751203 0.096710 -0.146172 5 6 0 1.495247 1.547797 -0.129914 6 6 0 0.749522 2.134352 0.825950 7 1 0 -0.422203 1.873897 2.649976 8 1 0 -0.091177 -0.596855 2.745185 9 1 0 1.939947 2.126622 -0.940492 10 1 0 0.562613 3.206860 0.834136 11 6 0 1.267878 -2.047839 1.013975 12 6 0 2.513475 -0.442040 -1.112419 13 1 0 0.816970 -2.647456 1.791231 14 1 0 1.830897 -2.636009 0.303537 15 1 0 2.739125 -1.496283 -1.180910 16 1 0 2.963201 0.136935 -1.905718 17 8 0 -1.596477 0.646954 -1.864138 18 16 0 -1.994699 -0.234746 -0.843740 19 8 0 -2.126770 -1.620882 -0.646483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469606 1.473473 0.000000 4 C 2.875137 2.526262 1.487016 0.000000 5 C 2.437502 2.831789 2.526253 1.473578 0.000000 6 C 1.458080 2.438144 2.875565 2.469893 1.346785 7 H 1.088772 2.134120 3.470978 3.962389 3.392749 8 H 2.130751 1.090375 2.186903 3.497905 3.922049 9 H 3.441751 3.922482 3.498696 2.187947 1.090794 10 H 2.184481 3.393879 3.962838 3.470847 2.133469 11 C 3.674865 2.441420 1.343471 2.485686 3.780051 12 C 4.218029 3.780076 2.485680 1.343482 2.441630 13 H 4.045059 2.702934 2.137890 3.486656 4.663798 14 H 4.600585 3.452262 2.141152 2.770622 4.219571 15 H 4.918945 4.219707 2.770787 2.141097 3.452281 16 H 4.877183 4.663004 3.486046 2.136951 2.701648 17 O 4.209866 4.322735 4.139960 3.802780 3.657568 18 S 3.827014 3.647077 3.629827 3.824689 3.983307 19 O 4.525809 3.933040 3.734954 4.270727 4.840080 6 7 8 9 10 6 C 0.000000 7 H 2.183540 0.000000 8 H 3.442343 2.494645 0.000000 9 H 2.130139 4.305239 5.012685 0.000000 10 H 1.088703 2.458440 4.306715 2.492643 0.000000 11 C 4.218385 4.573061 2.636186 4.658084 5.304866 12 C 3.675133 5.304469 4.657176 2.637521 4.572681 13 H 4.878730 4.766091 2.437156 5.613841 5.937487 14 H 4.919211 5.560709 3.716741 4.923632 6.002433 15 H 4.600817 6.002315 4.922783 3.717785 5.560320 16 H 4.043768 5.935684 5.612359 2.436712 4.763829 17 O 3.866864 4.823021 5.005881 3.943201 4.300636 18 S 3.991396 4.373233 4.078590 4.589866 4.604321 19 O 4.954079 5.097614 4.086035 5.537907 5.721198 11 12 13 14 15 11 C 0.000000 12 C 2.941370 0.000000 13 H 1.080271 4.021588 0.000000 14 H 1.080582 2.698952 1.800392 0.000000 15 H 2.699315 1.080294 3.722028 2.080249 0.000000 16 H 4.021438 1.080180 5.101624 3.721846 1.800822 17 O 4.873394 4.317719 5.480838 5.217620 4.884435 18 S 4.169270 4.520929 4.546397 4.660203 4.910626 19 O 3.803031 4.810264 3.957513 4.194776 4.896740 16 17 18 19 16 H 0.000000 17 O 4.588301 0.000000 18 S 5.083966 1.406126 0.000000 19 O 5.530225 2.628112 1.406316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838415 0.7195357 0.6696125 Standard basis: VSTO-6G (5D, 7F) 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 327.4916935478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= 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\jh6415\Transition Structures Comp Lab\Exercise 3\Extension - Alternate DA\Alternate DA Exo TS PM6 IRC.chk" B after Tr= 0.000443 0.000071 0.000487 Rot= 1.000000 -0.000005 -0.000077 -0.000015 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) = -0.131407888068E-01 A.U. after 14 cycles NFock= 13 Conv=0.20D-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=1.47D-02 Max=2.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.48D-03 Max=1.33D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.10D-03 Max=1.51D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=1.96D-04 Max=1.89D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.14D-05 Max=7.95D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.79D-05 Max=1.77D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=3.83D-06 Max=4.88D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=8.28D-07 Max=1.05D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=1.96D-07 Max=2.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 30 RMS=5.10D-08 Max=5.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 0 RMS=9.16D-09 Max=7.62D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161704 0.000031516 0.000110426 2 6 0.000179597 0.000009574 0.000127280 3 6 0.000067530 0.000006365 0.000082577 4 6 0.000023220 0.000012191 0.000042506 5 6 -0.000036693 0.000004878 0.000023534 6 6 0.000032975 -0.000018888 0.000063670 7 1 0.000027341 -0.000000335 0.000001938 8 1 0.000032035 0.000010551 -0.000000536 9 1 -0.000018606 -0.000011669 0.000012476 10 1 -0.000001118 -0.000005492 0.000006174 11 6 0.000031000 0.000011581 0.000028617 12 6 0.000037328 0.000012312 0.000044499 13 1 0.000008302 0.000001407 0.000000667 14 1 -0.000014114 0.000010912 0.000010007 15 1 0.000006070 0.000007985 0.000006138 16 1 -0.000001029 -0.000001542 0.000004268 17 8 -0.000242618 -0.000096516 -0.000197188 18 16 -0.000150806 0.000005294 -0.000290101 19 8 -0.000142118 0.000009876 -0.000076953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290101 RMS 0.000079263 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 = 0.000000014 at pt 12 Maximum DWI gradient std dev = 0.044142673 at pt 382 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.30510 NET REACTION COORDINATE UP TO THIS POINT = 14.94954 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001497 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.009535 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02268 -14.94954 2 -0.02263 -14.64444 3 -0.02258 -14.33934 4 -0.02252 -14.03424 5 -0.02246 -13.72914 6 -0.02240 -13.42404 7 -0.02233 -13.11894 8 -0.02226 -12.81384 9 -0.02218 -12.50874 10 -0.02209 -12.20363 11 -0.02200 -11.89853 12 -0.02191 -11.59343 13 -0.02180 -11.28832 14 -0.02169 -10.98322 15 -0.02157 -10.67812 16 -0.02144 -10.37302 17 -0.02131 -10.06792 18 -0.02116 -9.76282 19 -0.02100 -9.45771 20 -0.02083 -9.15261 21 -0.02064 -8.84750 22 -0.02044 -8.54239 23 -0.02022 -8.23728 24 -0.01998 -7.93217 25 -0.01972 -7.62706 26 -0.01944 -7.32195 27 -0.01913 -7.01685 28 -0.01880 -6.71175 29 -0.01843 -6.40666 30 -0.01803 -6.10157 31 -0.01759 -5.79649 32 -0.01712 -5.49141 33 -0.01659 -5.18633 34 -0.01602 -4.88124 35 -0.01540 -4.57615 36 -0.01471 -4.27105 37 -0.01396 -3.96595 38 -0.01314 -3.66084 39 -0.01224 -3.35572 40 -0.01126 -3.05061 41 -0.01020 -2.74549 42 -0.00906 -2.44038 43 -0.00784 -2.13528 44 -0.00654 -1.83019 45 -0.00518 -1.52512 46 -0.00380 -1.22006 47 -0.00246 -0.91502 48 -0.00126 -0.61000 49 -0.00036 -0.30501 50 0.00000 0.00000 51 -0.00046 0.30507 52 -0.00199 0.61012 53 -0.00469 0.91520 54 -0.00846 1.22028 55 -0.01299 1.52536 56 -0.01785 1.83040 57 -0.02261 2.13533 58 -0.02691 2.44003 59 -0.03054 2.74434 60 -0.03346 3.04844 61 -0.03574 3.35259 62 -0.03745 3.65643 63 -0.03870 3.95977 64 -0.03963 4.26333 65 -0.04035 4.56738 66 -0.04090 4.87177 67 -0.04131 5.17638 68 -0.04161 5.48116 69 -0.04179 5.78583 70 -0.04188 6.08692 -------------------------------------------------------------------------- Total number of points: 69 Total number of gradient calculations: 70 Total number of Hessian calculations: 70 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159215 1.342326 1.898438 2 6 0 0.340136 0.008496 1.947415 3 6 0 1.132273 -0.713489 0.936288 4 6 0 1.751203 0.096710 -0.146172 5 6 0 1.495247 1.547797 -0.129914 6 6 0 0.749522 2.134352 0.825950 7 1 0 -0.422203 1.873897 2.649976 8 1 0 -0.091177 -0.596855 2.745185 9 1 0 1.939947 2.126622 -0.940492 10 1 0 0.562613 3.206860 0.834136 11 6 0 1.267878 -2.047839 1.013975 12 6 0 2.513475 -0.442040 -1.112419 13 1 0 0.816970 -2.647456 1.791231 14 1 0 1.830897 -2.636009 0.303537 15 1 0 2.739125 -1.496283 -1.180910 16 1 0 2.963201 0.136935 -1.905718 17 8 0 -1.596477 0.646954 -1.864138 18 16 0 -1.994699 -0.234746 -0.843740 19 8 0 -2.126770 -1.620882 -0.646483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346934 0.000000 3 C 2.469606 1.473473 0.000000 4 C 2.875137 2.526262 1.487016 0.000000 5 C 2.437502 2.831789 2.526253 1.473578 0.000000 6 C 1.458080 2.438144 2.875565 2.469893 1.346785 7 H 1.088772 2.134120 3.470978 3.962389 3.392749 8 H 2.130751 1.090375 2.186903 3.497905 3.922049 9 H 3.441751 3.922482 3.498696 2.187947 1.090794 10 H 2.184481 3.393879 3.962838 3.470847 2.133469 11 C 3.674865 2.441420 1.343471 2.485686 3.780051 12 C 4.218029 3.780076 2.485680 1.343482 2.441630 13 H 4.045059 2.702934 2.137890 3.486656 4.663798 14 H 4.600585 3.452262 2.141152 2.770622 4.219571 15 H 4.918945 4.219707 2.770787 2.141097 3.452281 16 H 4.877183 4.663004 3.486046 2.136951 2.701648 17 O 4.209866 4.322735 4.139960 3.802780 3.657568 18 S 3.827014 3.647077 3.629827 3.824689 3.983307 19 O 4.525809 3.933040 3.734954 4.270727 4.840080 6 7 8 9 10 6 C 0.000000 7 H 2.183540 0.000000 8 H 3.442343 2.494645 0.000000 9 H 2.130139 4.305239 5.012685 0.000000 10 H 1.088703 2.458440 4.306715 2.492643 0.000000 11 C 4.218385 4.573061 2.636186 4.658084 5.304866 12 C 3.675133 5.304469 4.657176 2.637521 4.572681 13 H 4.878730 4.766091 2.437156 5.613841 5.937487 14 H 4.919211 5.560709 3.716741 4.923632 6.002433 15 H 4.600817 6.002315 4.922783 3.717785 5.560320 16 H 4.043768 5.935684 5.612359 2.436712 4.763829 17 O 3.866864 4.823021 5.005881 3.943201 4.300636 18 S 3.991396 4.373233 4.078590 4.589866 4.604321 19 O 4.954079 5.097614 4.086035 5.537907 5.721198 11 12 13 14 15 11 C 0.000000 12 C 2.941370 0.000000 13 H 1.080271 4.021588 0.000000 14 H 1.080582 2.698952 1.800392 0.000000 15 H 2.699315 1.080294 3.722028 2.080249 0.000000 16 H 4.021438 1.080180 5.101624 3.721846 1.800822 17 O 4.873394 4.317719 5.480838 5.217620 4.884435 18 S 4.169270 4.520929 4.546397 4.660203 4.910626 19 O 3.803031 4.810264 3.957513 4.194776 4.896740 16 17 18 19 16 H 0.000000 17 O 4.588301 0.000000 18 S 5.083966 1.406126 0.000000 19 O 5.530225 2.628112 1.406316 0.000000 Symmetry turned off by external request. Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Rotational constants (GHZ): 1.1838415 0.7195357 0.6696125 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 Alpha occ. eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 Alpha occ. eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 Alpha occ. eigenvalues -- -0.54082 -0.52826 -0.52406 -0.50572 -0.49315 Alpha occ. eigenvalues -- -0.48686 -0.44855 -0.44073 -0.44008 -0.42680 Alpha occ. eigenvalues -- -0.40082 -0.39845 -0.35217 -0.31891 Alpha virt. eigenvalues -- -0.02848 -0.01374 0.01563 0.03732 0.03872 Alpha virt. eigenvalues -- 0.09391 0.11306 0.13991 0.14255 0.15367 Alpha virt. eigenvalues -- 0.16714 0.18830 0.19675 0.19810 0.21134 Alpha virt. eigenvalues -- 0.21482 0.21774 0.21930 0.22186 0.22397 Alpha virt. eigenvalues -- 0.22759 0.22830 0.23975 0.30626 0.31412 Alpha virt. eigenvalues -- 0.31741 0.32912 0.35496 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18791 -1.11979 -1.09016 -1.01293 -0.99034 1 1 C 1S 0.00315 -0.00306 0.33849 0.37254 -0.16793 2 1PX 0.00002 -0.00056 0.06432 0.03433 0.01692 3 1PY -0.00135 -0.00049 -0.07223 0.00723 0.13584 4 1PZ -0.00158 0.00154 -0.08005 -0.05437 -0.05633 5 2 C 1S 0.00440 -0.00017 0.35448 0.14072 -0.37599 6 1PX -0.00049 -0.00068 0.04818 -0.04994 -0.01431 7 1PY 0.00004 -0.00194 0.06260 0.18046 0.03403 8 1PZ -0.00254 0.00016 -0.08868 0.03090 0.01608 9 3 C 1S 0.00569 0.00053 0.39208 -0.30158 -0.30360 10 1PX -0.00222 -0.00114 -0.00396 -0.07911 0.08653 11 1PY 0.00084 -0.00194 0.06723 0.14239 0.11089 12 1PZ -0.00151 0.00051 -0.01135 0.08616 -0.14901 13 4 C 1S 0.00469 -0.00338 0.38869 -0.30510 0.30415 14 1PX -0.00237 0.00076 -0.04049 -0.06633 0.08190 15 1PY -0.00025 -0.00158 0.01822 0.15878 0.11528 16 1PZ 0.00030 0.00033 0.05295 0.05944 -0.14583 17 5 C 1S 0.00338 -0.00534 0.34744 0.12958 0.38235 18 1PX -0.00137 0.00172 -0.04705 -0.09403 0.01373 19 1PY -0.00139 0.00058 -0.06677 0.11808 -0.03232 20 1PZ 0.00047 -0.00060 0.08564 0.10951 -0.01147 21 6 C 1S 0.00286 -0.00513 0.33346 0.36338 0.18081 22 1PX -0.00033 0.00024 0.02645 -0.01510 0.08288 23 1PY -0.00170 0.00158 -0.12205 -0.05667 -0.00687 24 1PZ -0.00054 0.00110 -0.00942 0.03605 -0.12036 25 7 H 1S 0.00081 -0.00092 0.10029 0.14480 -0.06808 26 8 H 1S 0.00155 0.00079 0.11115 0.03335 -0.17454 27 9 H 1S 0.00098 -0.00191 0.10788 0.02865 0.17485 28 10 H 1S 0.00072 -0.00175 0.09797 0.14018 0.07228 29 11 C 1S 0.00250 0.00183 0.18886 -0.33444 -0.30809 30 1PX -0.00093 -0.00080 -0.00883 -0.01051 0.03942 31 1PY 0.00155 0.00038 0.10682 -0.10192 -0.09673 32 1PZ -0.00063 -0.00007 -0.00977 0.03635 -0.03752 33 12 C 1S 0.00172 -0.00138 0.18628 -0.33610 0.30354 34 1PX -0.00117 0.00062 -0.06112 0.06359 -0.04863 35 1PY 0.00026 -0.00069 0.03844 -0.00860 0.08677 36 1PZ 0.00067 -0.00040 0.07837 -0.08866 0.04897 37 13 H 1S 0.00092 0.00101 0.06277 -0.11326 -0.13942 38 14 H 1S 0.00093 0.00062 0.06758 -0.14923 -0.09126 39 15 H 1S 0.00070 -0.00026 0.06698 -0.14960 0.08921 40 16 H 1S 0.00052 -0.00062 0.06169 -0.11424 0.13771 41 17 O 1S 0.45052 -0.58430 -0.01101 -0.00253 -0.00299 42 1PX -0.06813 0.05415 0.00350 0.00005 0.00058 43 1PY -0.18493 0.09792 0.00324 0.00079 0.00036 44 1PZ 0.16961 -0.14059 -0.00127 0.00036 -0.00076 45 18 S 1S 0.63514 0.00094 -0.00405 0.00173 -0.00085 46 1PX 0.05468 -0.09977 0.00615 -0.00123 -0.00239 47 1PY -0.10320 -0.42721 -0.00026 -0.00010 -0.00266 48 1PZ -0.16982 0.22914 0.00889 0.00239 -0.00213 49 1D 0 -0.01438 -0.05051 -0.00026 -0.00029 -0.00056 50 1D+1 -0.02641 0.02180 0.00068 0.00012 -0.00007 51 1D-1 -0.07705 0.03634 0.00137 0.00014 0.00022 52 1D+2 -0.08030 -0.03725 0.00106 -0.00038 -0.00050 53 1D-2 0.03498 -0.00923 -0.00053 0.00018 0.00018 54 19 O 1S 0.44890 0.58552 -0.00263 0.00347 0.00585 55 1PX 0.03353 0.01080 0.00172 -0.00076 -0.00117 56 1PY 0.24934 0.17998 -0.00140 0.00127 0.00101 57 1PZ -0.06374 -0.00830 0.00209 0.00003 -0.00148 6 7 8 9 10 O O O O O Eigenvalues -- -0.90308 -0.83645 -0.76737 -0.73636 -0.71973 1 1 C 1S 0.28535 0.28636 -0.09317 0.00486 -0.23617 2 1PX -0.04994 -0.02681 -0.03983 0.00278 0.09435 3 1PY -0.16314 0.22718 -0.19932 0.00082 0.00997 4 1PZ 0.11247 -0.01572 0.10744 0.00403 -0.14303 5 2 C 1S 0.27971 -0.21404 0.27385 -0.00029 0.14190 6 1PX -0.07162 -0.06747 -0.10107 0.00441 0.10622 7 1PY 0.16710 0.12492 -0.08347 0.00400 -0.24575 8 1PZ 0.06656 0.07108 0.16898 0.00322 -0.10023 9 3 C 1S -0.14580 -0.16491 -0.22667 0.00249 0.19488 10 1PX -0.02238 0.06900 -0.14119 0.00662 -0.10980 11 1PY 0.18819 -0.24374 -0.14106 0.00161 0.07631 12 1PZ -0.00492 -0.04760 0.23951 -0.00039 0.14731 13 4 C 1S 0.14645 -0.16436 -0.22530 0.00611 -0.19660 14 1PX 0.10942 0.12877 0.11582 0.00108 0.02309 15 1PY -0.08557 -0.16483 0.19664 0.00121 -0.19772 16 1PZ -0.13542 -0.14541 -0.21261 0.00416 0.01795 17 5 C 1S -0.28347 -0.21023 0.27504 0.00058 -0.14568 18 1PX 0.08502 -0.05733 0.06846 0.00309 -0.12249 19 1PY -0.15158 0.13593 0.14483 -0.00394 0.22550 20 1PZ -0.08699 0.05186 -0.13578 0.00046 0.12516 21 6 C 1S -0.29238 0.28340 -0.08730 -0.00242 0.24231 22 1PX -0.10550 -0.12719 0.12702 0.00118 0.02140 23 1PY -0.04132 0.08942 0.02349 -0.00157 0.14873 24 1PZ 0.16649 0.16617 -0.19304 0.00366 -0.06922 25 7 H 1S 0.14131 0.19550 -0.04441 0.00305 -0.19625 26 8 H 1S 0.11526 -0.08855 0.25080 -0.00146 0.07767 27 9 H 1S -0.11517 -0.08606 0.24814 -0.00042 -0.08025 28 10 H 1S -0.14272 0.19176 -0.04038 -0.00220 0.19740 29 11 C 1S -0.34681 0.29774 0.17199 0.00037 -0.25617 30 1PX 0.01107 0.03912 -0.05170 0.00243 -0.05470 31 1PY -0.03653 -0.09496 -0.14542 0.00097 0.21356 32 1PZ -0.00811 -0.03690 0.10679 0.00009 0.03741 33 12 C 1S 0.35246 0.29315 0.17339 -0.00589 0.25790 34 1PX -0.01933 0.04731 0.09762 -0.00191 0.11603 35 1PY 0.02551 -0.08474 0.04906 0.00207 -0.14196 36 1PZ 0.02211 -0.04794 -0.15218 0.00461 -0.13110 37 13 H 1S -0.15371 0.14321 0.18623 -0.00063 -0.16542 38 14 H 1S -0.13665 0.20017 0.07754 0.00031 -0.21106 39 15 H 1S 0.13993 0.19790 0.07835 -0.00443 0.21314 40 16 H 1S 0.15600 0.14093 0.18664 -0.00464 0.16599 41 17 O 1S -0.00009 0.00263 0.00606 0.52066 0.00694 42 1PX -0.00049 -0.00196 0.00026 0.08703 0.00118 43 1PY -0.00029 0.00016 0.00198 0.17910 0.00281 44 1PZ 0.00011 -0.00126 -0.00204 -0.22680 -0.00279 45 18 S 1S 0.00115 -0.00199 -0.00397 -0.51942 -0.00596 46 1PX -0.00019 -0.00382 -0.00221 0.01885 0.00141 47 1PY 0.00072 -0.00031 -0.00011 -0.03412 -0.00043 48 1PZ 0.00129 -0.00259 -0.00028 -0.05553 0.00089 49 1D 0 0.00014 0.00003 0.00015 -0.00169 0.00003 50 1D+1 0.00004 -0.00012 -0.00012 -0.00506 0.00005 51 1D-1 0.00001 -0.00023 -0.00040 -0.01220 -0.00027 52 1D+2 0.00004 -0.00047 -0.00031 -0.01410 -0.00010 53 1D-2 0.00005 0.00007 0.00011 0.00574 -0.00004 54 19 O 1S -0.00085 0.00321 0.00403 0.52098 0.00520 55 1PX -0.00061 -0.00114 -0.00073 -0.02478 0.00038 56 1PY 0.00044 -0.00085 -0.00201 -0.29947 -0.00317 57 1PZ 0.00010 -0.00078 0.00108 0.03024 0.00135 11 12 13 14 15 O O O O O Eigenvalues -- -0.62902 -0.60539 -0.59213 -0.56052 -0.54537 1 1 C 1S 0.02833 0.03319 0.18333 -0.00260 -0.00139 2 1PX -0.19866 0.07775 -0.09330 -0.03299 -0.02012 3 1PY 0.22178 0.26223 0.07029 -0.00162 -0.00165 4 1PZ 0.24536 -0.18112 0.12081 -0.01370 -0.01120 5 2 C 1S 0.00812 -0.07259 -0.17212 -0.00307 -0.00339 6 1PX -0.08795 0.15335 0.07749 -0.03535 -0.01931 7 1PY -0.21407 -0.18182 0.14050 -0.00728 -0.00312 8 1PZ 0.18452 -0.18892 -0.15281 -0.01983 -0.01318 9 3 C 1S 0.10136 0.02623 0.21247 -0.00498 -0.00015 10 1PX 0.01956 -0.17759 0.02092 -0.03884 -0.01228 11 1PY -0.15824 -0.00088 -0.16711 -0.00170 -0.00207 12 1PZ 0.00863 0.25743 -0.00319 -0.03008 -0.01059 13 4 C 1S 0.10067 0.02314 -0.21363 -0.00176 0.00009 14 1PX 0.08788 0.03914 -0.09689 -0.03442 -0.00923 15 1PY -0.06501 0.28411 0.07645 -0.00747 -0.00276 16 1PZ -0.11263 -0.12285 0.11510 -0.02138 -0.00564 17 5 C 1S 0.01093 -0.06929 0.17602 -0.00235 0.00008 18 1PX 0.13984 0.07761 0.09516 -0.02447 -0.01077 19 1PY 0.09676 -0.28777 0.10240 -0.00178 -0.00073 20 1PZ -0.22933 -0.04151 -0.16911 -0.02372 -0.00978 21 6 C 1S 0.03048 0.02513 -0.18720 -0.00188 -0.00196 22 1PX -0.08282 -0.17055 0.02954 -0.02722 -0.01457 23 1PY 0.36678 -0.07662 -0.16201 0.00563 -0.00134 24 1PZ 0.03376 0.27107 -0.00426 -0.01759 -0.01029 25 7 H 1S 0.26779 -0.00671 0.20881 0.00414 0.00138 26 8 H 1S 0.18924 -0.09220 -0.24391 0.00174 -0.00109 27 9 H 1S 0.18358 -0.08513 0.24331 0.00415 0.00202 28 10 H 1S 0.26201 -0.01476 -0.20772 0.00647 0.00016 29 11 C 1S -0.09142 0.03309 -0.03469 -0.00216 -0.00023 30 1PX -0.06091 -0.19295 0.00088 -0.02172 -0.00659 31 1PY 0.26813 -0.00254 0.35403 -0.00968 -0.00079 32 1PZ 0.03596 0.28174 -0.07749 -0.01825 -0.00593 33 12 C 1S -0.08944 0.03358 0.03481 -0.00088 0.00004 34 1PX -0.14370 0.04615 0.20964 -0.01755 -0.00465 35 1PY 0.16202 0.30868 -0.08684 -0.00666 -0.00261 36 1PZ 0.16687 -0.14021 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0.09851 40 16 H 1S 0.08161 0.00145 0.06126 -0.03338 -0.18200 41 17 O 1S 0.00004 -0.00008 0.00019 0.00000 -0.00007 42 1PX 0.00004 0.00005 -0.00012 0.00002 0.00006 43 1PY 0.00002 -0.00001 -0.00026 -0.00013 -0.00004 44 1PZ 0.00009 -0.00025 0.00048 -0.00010 0.00007 45 18 S 1S -0.00006 0.00025 -0.00104 -0.00005 -0.00036 46 1PX -0.00025 0.00052 -0.00227 0.00002 -0.00062 47 1PY -0.00015 0.00062 -0.00138 0.00023 -0.00015 48 1PZ -0.00007 0.00035 -0.00124 0.00016 -0.00077 49 1D 0 -0.00005 -0.00018 0.00029 -0.00008 0.00020 50 1D+1 0.00004 -0.00018 0.00068 0.00007 0.00036 51 1D-1 -0.00007 0.00015 -0.00044 0.00000 0.00000 52 1D+2 0.00016 -0.00018 0.00056 0.00000 -0.00003 53 1D-2 0.00000 -0.00013 0.00046 0.00010 0.00015 54 19 O 1S -0.00003 0.00012 -0.00025 0.00002 0.00000 55 1PX 0.00012 -0.00013 0.00041 -0.00015 0.00011 56 1PY -0.00002 0.00015 -0.00023 0.00009 0.00005 57 1PZ 0.00008 -0.00010 0.00003 -0.00022 0.00001 46 47 48 49 50 V V V V V Eigenvalues -- 0.21774 0.21930 0.22186 0.22397 0.22759 1 1 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0.00012 0.00002 22 1PX -0.03051 -0.04128 0.00004 0.00012 0.00007 23 1PY -0.12573 0.09297 -0.00003 0.00021 0.00013 24 1PZ 0.07744 0.03758 -0.00008 0.00002 0.00004 25 7 H 1S 0.11727 0.04658 -0.00011 -0.00039 -0.00017 26 8 H 1S -0.06704 0.01565 -0.00004 -0.00056 -0.00043 27 9 H 1S -0.04097 -0.01521 0.00029 -0.00016 -0.00008 28 10 H 1S 0.21807 -0.04819 0.00001 -0.00024 -0.00009 29 11 C 1S -0.36540 0.39078 -0.00017 0.00000 -0.00016 30 1PX 0.02337 0.05789 -0.00012 0.00001 -0.00026 31 1PY 0.04199 -0.13961 0.00015 -0.00009 -0.00033 32 1PZ -0.03882 -0.06110 -0.00008 0.00007 -0.00019 33 12 C 1S -0.39134 -0.40762 -0.00001 -0.00006 -0.00017 34 1PX -0.05719 -0.06890 -0.00006 0.00000 -0.00002 35 1PY -0.14167 0.12829 0.00003 0.00003 -0.00013 36 1PZ 0.11894 0.06965 0.00009 0.00005 -0.00022 37 13 H 1S 0.30933 -0.25626 0.00027 -0.00011 0.00003 38 14 H 1S 0.21746 -0.40984 0.00023 0.00000 -0.00003 39 15 H 1S 0.13635 0.41819 0.00005 0.00008 -0.00001 40 16 H 1S 0.44087 0.26950 0.00009 0.00005 0.00003 41 17 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0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.03745 32 1PZ 0.00000 1.11468 33 12 C 1S 0.00000 0.00000 1.12463 34 1PX 0.00000 0.00000 0.00000 1.03796 35 1PY 0.00000 0.00000 0.00000 0.00000 1.13509 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.05499 37 13 H 1S 0.00000 0.84191 38 14 H 1S 0.00000 0.00000 0.84110 39 15 H 1S 0.00000 0.00000 0.00000 0.84159 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84181 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.86932 42 1PX 0.00000 1.57813 43 1PY 0.00000 0.00000 1.51615 44 1PZ 0.00000 0.00000 0.00000 1.60571 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.90175 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.76738 47 1PY 0.00000 0.80409 48 1PZ 0.00000 0.00000 0.84961 49 1D 0 0.00000 0.00000 0.00000 0.06408 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.03167 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.19578 52 1D+2 0.00000 0.15374 53 1D-2 0.00000 0.00000 0.09126 54 19 O 1S 0.00000 0.00000 0.00000 1.86934 55 1PX 0.00000 0.00000 0.00000 0.00000 1.58084 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.49221 57 1PZ 0.00000 1.62971 Gross orbital populations: 1 1 1 C 1S 1.10770 2 1PX 1.01532 3 1PY 0.99681 4 1PZ 1.02280 5 2 C 1S 1.11439 6 1PX 1.01505 7 1PY 1.00918 8 1PZ 1.03887 9 3 C 1S 1.08915 10 1PX 0.96265 11 1PY 0.95435 12 1PZ 0.95422 13 4 C 1S 1.08958 14 1PX 0.96085 15 1PY 0.94799 16 1PZ 0.95458 17 5 C 1S 1.11467 18 1PX 1.00326 19 1PY 1.00154 20 1PZ 1.03276 21 6 C 1S 1.10673 22 1PX 0.99988 23 1PY 1.06251 24 1PZ 0.98319 25 7 H 1S 0.85395 26 8 H 1S 0.84736 27 9 H 1S 0.84628 28 10 H 1S 0.85091 29 11 C 1S 1.12503 30 1PX 1.06647 31 1PY 1.03745 32 1PZ 1.11468 33 12 C 1S 1.12463 34 1PX 1.03796 35 1PY 1.13509 36 1PZ 1.05499 37 13 H 1S 0.84191 38 14 H 1S 0.84110 39 15 H 1S 0.84159 40 16 H 1S 0.84181 41 17 O 1S 1.86932 42 1PX 1.57813 43 1PY 1.51615 44 1PZ 1.60571 45 18 S 1S 1.90175 46 1PX 0.76738 47 1PY 0.80409 48 1PZ 0.84961 49 1D 0 0.06408 50 1D+1 0.03167 51 1D-1 0.19578 52 1D+2 0.15374 53 1D-2 0.09126 54 19 O 1S 1.86934 55 1PX 1.58084 56 1PY 1.49221 57 1PZ 1.62971 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142631 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177489 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.960372 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.953008 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.152238 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.152305 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853949 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847356 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846279 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850906 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.343639 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.352666 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841906 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841097 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841590 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841812 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.569305 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.859347 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.572103 Mulliken charges: 1 1 C -0.142631 2 C -0.177489 3 C 0.039628 4 C 0.046992 5 C -0.152238 6 C -0.152305 7 H 0.146051 8 H 0.152644 9 H 0.153721 10 H 0.149094 11 C -0.343639 12 C -0.352666 13 H 0.158094 14 H 0.158903 15 H 0.158410 16 H 0.158188 17 O -0.569305 18 S 1.140653 19 O -0.572103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003420 2 C -0.024845 3 C 0.039628 4 C 0.046992 5 C 0.001483 6 C -0.003211 11 C -0.026643 12 C -0.036068 17 O -0.569305 18 S 1.140653 19 O -0.572103 APT charges: 1 1 C -0.142631 2 C -0.177489 3 C 0.039628 4 C 0.046992 5 C -0.152238 6 C -0.152305 7 H 0.146051 8 H 0.152644 9 H 0.153721 10 H 0.149094 11 C -0.343639 12 C -0.352666 13 H 0.158094 14 H 0.158903 15 H 0.158410 16 H 0.158188 17 O -0.569305 18 S 1.140653 19 O -0.572103 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003420 2 C -0.024845 3 C 0.039628 4 C 0.046992 5 C 0.001483 6 C -0.003211 11 C -0.026643 12 C -0.036068 17 O -0.569305 18 S 1.140653 19 O -0.572103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3210 Y= 0.2602 Z= 1.5561 Tot= 1.6100 N-N= 3.274916935478D+02 E-N=-5.836296318899D+02 KE=-3.417618524343D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.187908 -0.899729 2 O -1.119794 -0.876586 3 O -1.090160 -1.103833 4 O -1.012928 -1.021803 5 O -0.990339 -1.004535 6 O -0.903080 -0.909774 7 O -0.836451 -0.853252 8 O -0.767371 -0.773861 9 O -0.736358 -0.586300 10 O -0.719727 -0.733584 11 O -0.629022 -0.625484 12 O -0.605389 -0.577246 13 O -0.592132 -0.610783 14 O -0.560516 -0.382191 15 O -0.545371 -0.373202 16 O -0.540823 -0.361597 17 O -0.528257 -0.527286 18 O -0.524065 -0.498785 19 O -0.505717 -0.526073 20 O -0.493149 -0.492347 21 O -0.486859 -0.489544 22 O -0.448551 -0.444447 23 O -0.440727 -0.269323 24 O -0.440075 -0.265800 25 O -0.426805 -0.441141 26 O -0.400824 -0.421734 27 O -0.398450 -0.417478 28 O -0.352166 -0.240921 29 O -0.318910 -0.359453 30 V -0.028478 -0.310495 31 V -0.013744 -0.117880 32 V 0.015631 -0.079552 33 V 0.037318 -0.272105 34 V 0.038722 -0.272737 35 V 0.093914 -0.238466 36 V 0.113061 -0.000285 37 V 0.139910 -0.218287 38 V 0.142551 -0.214774 39 V 0.153671 -0.229816 40 V 0.167139 -0.199273 41 V 0.188301 -0.202732 42 V 0.196754 -0.214874 43 V 0.198096 -0.225309 44 V 0.211335 -0.207802 45 V 0.214818 -0.224046 46 V 0.217743 -0.238288 47 V 0.219298 -0.232122 48 V 0.221857 -0.222352 49 V 0.223975 -0.214897 50 V 0.227593 -0.220447 51 V 0.228300 -0.244626 52 V 0.239752 -0.242808 53 V 0.306257 -0.042660 54 V 0.314116 -0.115684 55 V 0.317409 -0.086633 56 V 0.329123 -0.092978 57 V 0.354962 -0.039781 Total kinetic energy from orbitals=-3.417618524343D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.970 -4.656 123.799 -33.574 -14.516 67.078 This type of calculation cannot be archived. If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 16:30:08 2018.